From 1e24b4d6e248533e133b1cfe60a85c09f8a7c5c4 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Tue, 16 Aug 2022 11:54:17 -0400 Subject: [PATCH] stdsuite testing remp2, oo, dfcc (#375) * refs: qchem occ, mrcc a-(t), occ (not dfocc) olccd grad. also, make stdsuite fn-like. * dfocc refs non-oo, non-fno * dfocc oo values -- suspect * stdsuite ref: occd vals with tighter combo-diis from dfocc * stdsuite ref: olccd vals with tighter combo-diis from dfocc and conv fc from p4n * stdsuite refs for CCSD, CCSD(T), A-CCSD(T) with combo-diis convergence in dfocc * stdsuite ref: occd(t) and a-occd(t) from dfocc * stdsuite ref: remp, omp2, omp2.5, omp3, oremp from occ/dfocc * avert numpy on str error. REMP -> REMP2 * format * excuse lccd for olccd. format --- .../tests/standard_suite_contracts.py | 473 +- qcengine/programs/tests/standard_suite_ref.py | 4218 +++++++++++++++-- .../programs/tests/standard_suite_runner.py | 31 +- .../programs/tests/test_standard_suite.py | 2 +- qcengine/programs/util/ao_reordering.py | 4 +- 5 files changed, 4314 insertions(+), 414 deletions(-) diff --git a/qcengine/programs/tests/standard_suite_contracts.py b/qcengine/programs/tests/standard_suite_contracts.py index 1d8143103..29ad179b7 100644 --- a/qcengine/programs/tests/standard_suite_contracts.py +++ b/qcengine/programs/tests/standard_suite_contracts.py @@ -1,6 +1,47 @@ # This file consolidates the expectations of what properties/QCVariables # a method should produce and what in practice a QC program does produce. +__all__ = [ + "contractual_current", + "contractual_hf", + "contractual_mp2", + "contractual_mp2p5", + "contractual_mp3", + "contractual_mp4_prsdq_pr", + "contractual_mp4", + "contractual_cisd", + "contractual_qcisd", + "contractual_qcisd_prt_pr", + "contractual_fci", + "contractual_remp2", + "contractual_lccd", + "contractual_lccsd", + "contractual_ccd", + "contractual_ccsd", + "contractual_ccsdpt_prccsd_pr", + "contractual_ccsd_prt_pr", + "contractual_accsd_prt_pr", + "contractual_ccsdt", + "contractual_ccsdt1a", + "contractual_ccsdt1b", + "contractual_ccsdt2", + "contractual_ccsdt3", + "contractual_ccsdt_prq_pr", + "contractual_ccsdtq", + "contractual_omp2", + "contractual_omp2p5", + "contractual_omp3", + "contractual_oremp2", + "contractual_olccd", + "contractual_occd", + "contractual_occd_prt_pr", + "contractual_aoccd_prt_pr", + "contractual_dft_current", + "query_qcvar", + "query_has_qcvar", +] + + from typing import Any, Tuple from qcengine.programs.qcvar_identities_resources import qcvars_to_atomicproperties @@ -187,7 +228,25 @@ def contractual_mp2( qc_module == "psi4-occ" and reference == "rhf" and corl_type in ["df", "cd"] - and method in ["mp2", "mp2.5", "mp3", "lccd", "ccsd", "ccsd(t)"] + and method + in [ + "mp2", + "mp2.5", + "mp3", + "remp2", + "lccd", + "ccsd", + "ccsd(t)", + "a-ccsd(t)", + "omp2", + "omp2.5", + "omp3", + "oremp2", + "olccd", + "occd", + "occd(t)", + "a-occd(t)", + ] ) ) and pv in ["MP2 SAME-SPIN CORRELATION ENERGY", "MP2 OPPOSITE-SPIN CORRELATION ENERGY"] @@ -208,7 +267,14 @@ def contractual_mp2( ] ) or ( - ((qc_module == "psi4-occ" and reference == "rohf" and method in ["olccd"])) + ( + ( + qc_module == "psi4-occ" + and reference == "rohf" + and corl_type == "conv" + and method in ["omp2", "omp2.5", "omp3", "oremp2", "olccd"] + ) + ) and pv in [ "MP2 CORRELATION ENERGY", @@ -282,13 +348,22 @@ def contractual_mp2p5( qc_module == "psi4-occ" and reference == "rhf" and corl_type in ["df", "cd"] - and method in ["mp2.5", "mp3"] + and method in ["mp2.5", "mp3", "omp2.5"] ) or (qc_module.startswith("nwchem") and method in ["mp3", "mp4"]) ) and pv in ["MP2.5 SAME-SPIN CORRELATION ENERGY", "MP2.5 OPPOSITE-SPIN CORRELATION ENERGY"] ) or ( - (qc_module == "psi4-detci" and method in ["mp3"]) + ( + (qc_module == "psi4-detci" and method in ["mp3"]) + or ( + qc_module == "psi4-occ" + and reference == "rohf" + and corl_type in ["conv", "df", "cd"] + and method in ["omp2.5", "omp3"] + ) + ) + # Note SS/OS might be obtainable but no reference to verify and pv in [ "MP2.5 CORRELATION ENERGY", @@ -331,25 +406,48 @@ def contractual_mp3( expected = True if ( ( - (qc_module.startswith("cfour") and method in ["mp3", "mp4(sdq)", "mp4"]) - or ( - qc_module == "psi4-occ" - and reference == "rhf" - and corl_type in ["df", "cd"] - and method in ["mp2.5", "mp3"] + ( + (qc_module.startswith("cfour") and method in ["mp3", "mp4(sdq)", "mp4"]) + or ( + qc_module == "psi4-occ" + and reference == "rhf" + and corl_type in ["df", "cd"] + and method in ["mp2.5", "mp3", "omp2.5", "omp3"] + ) + or (qc_module.startswith("nwchem") and method in ["mp3", "mp4"]) ) - or (qc_module.startswith("nwchem") and method in ["mp3", "mp4"]) + and pv in ["MP3 SAME-SPIN CORRELATION ENERGY", "MP3 OPPOSITE-SPIN CORRELATION ENERGY"] + ) + or ( + ((qc_module == "psi4-detci" and method == "mp3")) + and pv + in [ + "MP3 SAME-SPIN CORRELATION ENERGY", + "MP3 OPPOSITE-SPIN CORRELATION ENERGY", + "MP3 SINGLES ENERGY", + "MP3 DOUBLES ENERGY", + ] + ) + or ( + ( + ( + qc_module == "psi4-occ" + and reference == "rohf" + and corl_type in ["conv", "df", "cd"] + and method in ["omp2.5", "omp3"] + ) + ) + # Note SS/OS might be obtainable but no reference to verify + and pv + in [ + "MP3 CORRELATION ENERGY", + "MP3 TOTAL ENERGY", + "MP3 SAME-SPIN CORRELATION ENERGY", + "MP3 SINGLES ENERGY", + "MP3 DOUBLES ENERGY", + "MP3 OPPOSITE-SPIN CORRELATION ENERGY", + ] ) - and pv in ["MP3 SAME-SPIN CORRELATION ENERGY", "MP3 OPPOSITE-SPIN CORRELATION ENERGY"] - ) or ( - ((qc_module == "psi4-detci" and method == "mp3")) - and pv - in [ - "MP3 SAME-SPIN CORRELATION ENERGY", - "MP3 OPPOSITE-SPIN CORRELATION ENERGY", - "MP3 SINGLES ENERGY", - "MP3 DOUBLES ENERGY", - ] ): expected = False @@ -516,6 +614,56 @@ def contractual_fci( yield (pv, pv, expected) +def contractual_remp2( + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str +) -> Tuple[str, str, bool]: + f"""Of the list of QCVariables an ideal REMP2 should produce, returns whether or + not each is expected, given the calculation circumstances (like QC program). + + {_contractual_docstring} + """ + contractual_qcvars = [ + "HF TOTAL ENERGY", + "REMP2 CORRELATION ENERGY", + "REMP2 TOTAL ENERGY", + "REMP2 SAME-SPIN CORRELATION ENERGY", + "REMP2 SINGLES ENERGY", + "REMP2 DOUBLES ENERGY", + "REMP2 OPPOSITE-SPIN CORRELATION ENERGY", + ] + if driver == "gradient" and method == "remp2": + contractual_qcvars.append("REMP2 TOTAL GRADIENT") + elif driver == "hessian" and method == "remp2": + # contractual_qcvars.append("REMP2 TOTAL GRADIENT") + contractual_qcvars.append("REMP2 TOTAL HESSIAN") + + for pv in contractual_qcvars: + expected = True + if ( + ((qc_module == "psi4-occ" and reference == "rhf" and corl_type in ["df", "cd"] and method == "remp2")) + and pv in ["REMP2 SAME-SPIN CORRELATION ENERGY", "REMP2 OPPOSITE-SPIN CORRELATION ENERGY"] + ) or ( + ( + qc_module == "psi4-occ" + and reference in ["rhf", "uhf", "rohf"] + and corl_type in ["conv", "df", "cd"] + and method == "oremp2" + ) + and pv + in [ + "REMP2 CORRELATION ENERGY", + "REMP2 TOTAL ENERGY", + "REMP2 SAME-SPIN CORRELATION ENERGY", + "REMP2 SINGLES ENERGY", + "REMP2 DOUBLES ENERGY", + "REMP2 OPPOSITE-SPIN CORRELATION ENERGY", + ] + ): + expected = False + + yield (pv, pv, expected) + + def contractual_lccd( qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str ) -> Tuple[str, str, bool]: @@ -543,21 +691,41 @@ def contractual_lccd( expected = True if ( ( - (qc_module == "psi4-occ" and reference == "rhf" and corl_type in ["df", "cd"] and method == "lccd") - or (qc_module == "cfour-ncc" and reference in ["rhf"] and method == "lccd") - or (qc_module == "nwchem-tce" and reference in ["rhf", "uhf"] and method == "lccd") - or (qc_module == "gamess" and reference in ["rhf"] and method == "lccd") + ( + (qc_module == "psi4-occ" and reference == "rhf" and corl_type in ["df", "cd"] and method == "lccd") + or (qc_module == "cfour-ncc" and reference in ["rhf"] and method == "lccd") + or (qc_module == "nwchem-tce" and reference in ["rhf", "uhf"] and method == "lccd") + or (qc_module == "gamess" and reference in ["rhf"] and method == "lccd") + ) + and pv in ["LCCD SAME-SPIN CORRELATION ENERGY", "LCCD OPPOSITE-SPIN CORRELATION ENERGY"] + ) + or ( + (qc_module == "nwchem-tce" and reference in ["rohf"] and method in ["lccd"]) + and pv + in [ + "LCCD SAME-SPIN CORRELATION ENERGY", + "LCCD OPPOSITE-SPIN CORRELATION ENERGY", + "LCCD SINGLES ENERGY", + "LCCD DOUBLES ENERGY", + ] + ) + or ( + ( + qc_module == "psi4-occ" + and reference in ["rhf", "uhf", "rohf"] + and corl_type in ["conv", "df", "cd"] + and method == "olccd" + ) + and pv + in [ + "LCCD CORRELATION ENERGY", + "LCCD TOTAL ENERGY", + "LCCD SAME-SPIN CORRELATION ENERGY", + "LCCD SINGLES ENERGY", + "LCCD DOUBLES ENERGY", + "LCCD OPPOSITE-SPIN CORRELATION ENERGY", + ] ) - and pv in ["LCCD SAME-SPIN CORRELATION ENERGY", "LCCD OPPOSITE-SPIN CORRELATION ENERGY"] - ) or ( - (qc_module == "nwchem-tce" and reference in ["rohf"] and method in ["lccd"]) - and pv - in [ - "LCCD SAME-SPIN CORRELATION ENERGY", - "LCCD OPPOSITE-SPIN CORRELATION ENERGY", - "LCCD SINGLES ENERGY", - "LCCD DOUBLES ENERGY", - ] ): expected = False @@ -690,9 +858,9 @@ def contractual_ccsd( ) or ( qc_module == "psi4-occ" - and reference == "rhf" + and reference in ["rhf", "uhf"] and corl_type in ["df", "cd"] - and method in ["ccsd", "ccsd(t)"] + and method in ["ccsd", "ccsd(t)", "a-ccsd(t)"] ) or (qc_module in ["cfour-vcc"] and reference in ["rhf", "uhf"] and method in ["ccsd+t(ccsd)"]) ) @@ -1010,6 +1178,140 @@ def contractual_ccsdtq( yield (pv, pv, expected) +def contractual_omp2( + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str +) -> Tuple[str, str, bool]: + """Of the list of QCVariables an ideal OMP2 should produce, returns whether or + not each is expected, given the calculation circumstances (like QC program). + + {_contractual_docstring} + """ + contractual_qcvars = [ + "HF TOTAL ENERGY", + "OMP2 CORRELATION ENERGY", + "OMP2 TOTAL ENERGY", + "OMP2 REFERENCE CORRECTION ENERGY", + "OMP2 SAME-SPIN CORRELATION ENERGY", + "OMP2 OPPOSITE-SPIN CORRELATION ENERGY", + ] + if driver == "gradient" and method == "omp2": + contractual_qcvars.append("OMP2 TOTAL GRADIENT") + elif driver == "hessian" and method == "omp2": + # contractual_qcvars.append("OMP2 TOTAL GRADIENT") + contractual_qcvars.append("OMP2 TOTAL HESSIAN") + + for pv in contractual_qcvars: + expected = True + if ( + (qc_module == "psi4-occ" and reference == "rhf" and corl_type in ["df", "cd"] and method == "omp2") + ) and pv in ["OMP2 SAME-SPIN CORRELATION ENERGY", "OMP2 OPPOSITE-SPIN CORRELATION ENERGY"]: + expected = False + + yield (pv, pv, expected) + + +def contractual_omp2p5( + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str +) -> Tuple[str, str, bool]: + """Of the list of QCVariables an ideal OMP2.5 should produce, returns whether or + not each is expected, given the calculation circumstances (like QC program). + + {_contractual_docstring} + """ + contractual_qcvars = [ + "HF TOTAL ENERGY", + "OMP2.5 CORRELATION ENERGY", + "OMP2.5 TOTAL ENERGY", + "OMP2.5 REFERENCE CORRECTION ENERGY", + "OMP2.5 SAME-SPIN CORRELATION ENERGY", + "OMP2.5 OPPOSITE-SPIN CORRELATION ENERGY", + ] + if driver == "gradient" and method == "omp2.5": + contractual_qcvars.append("OMP2.5 TOTAL GRADIENT") + elif driver == "hessian" and method == "omp2.5": + # contractual_qcvars.append("OMP2.5 TOTAL GRADIENT") + contractual_qcvars.append("OMP2.5 TOTAL HESSIAN") + + for pv in contractual_qcvars: + expected = True + if ( + (qc_module == "psi4-occ" and reference == "rhf" and corl_type in ["df", "cd"] and method == "omp2.5") + ) and pv in ["OMP2.5 SAME-SPIN CORRELATION ENERGY", "OMP2.5 OPPOSITE-SPIN CORRELATION ENERGY"]: + expected = False + + yield (pv, pv, expected) + + +def contractual_omp3( + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str +) -> Tuple[str, str, bool]: + """Of the list of QCVariables an ideal OMP3 should produce, returns whether or + not each is expected, given the calculation circumstances (like QC program). + + {_contractual_docstring} + """ + contractual_qcvars = [ + "HF TOTAL ENERGY", + "OMP3 CORRELATION ENERGY", + "OMP3 TOTAL ENERGY", + "OMP3 REFERENCE CORRECTION ENERGY", + "OMP3 SAME-SPIN CORRELATION ENERGY", + "OMP3 OPPOSITE-SPIN CORRELATION ENERGY", + ] + if driver == "gradient" and method == "omp3": + contractual_qcvars.append("OMP3 TOTAL GRADIENT") + elif driver == "hessian" and method == "omp3": + # contractual_qcvars.append("OMP3 TOTAL GRADIENT") + contractual_qcvars.append("OMP3 TOTAL HESSIAN") + + for pv in contractual_qcvars: + expected = True + if ( + (qc_module == "psi4-occ" and reference == "rhf" and corl_type in ["df", "cd"] and method == "omp3") + ) and pv in ["OMP3 SAME-SPIN CORRELATION ENERGY", "OMP3 OPPOSITE-SPIN CORRELATION ENERGY"]: + expected = False + + yield (pv, pv, expected) + + +def contractual_oremp2( + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str +) -> Tuple[str, str, bool]: + """Of the list of QCVariables an ideal OREMP2 should produce, returns whether or + not each is expected, given the calculation circumstances (like QC program). + + {_contractual_docstring} + """ + contractual_qcvars = [ + "HF TOTAL ENERGY", + "OREMP2 CORRELATION ENERGY", + "OREMP2 TOTAL ENERGY", + "OREMP2 REFERENCE CORRECTION ENERGY", + "OREMP2 SAME-SPIN CORRELATION ENERGY", + "OREMP2 OPPOSITE-SPIN CORRELATION ENERGY", + ] + if driver == "gradient" and method == "oremp2": + contractual_qcvars.append("OREMP2 TOTAL GRADIENT") + elif driver == "hessian" and method == "oremp2": + # contractual_qcvars.append("OREMP2 TOTAL GRADIENT") + contractual_qcvars.append("OREMP2 TOTAL HESSIAN") + + for pv in contractual_qcvars: + expected = True + if ( + # usual for oo (qc_module == "psi4-occ" and reference == "rhf" and corl_type in ["df", "cd"] and method == "oremp2") + ( + qc_module == "psi4-occ" + and reference in ["rhf", "uhf", "rohf"] + and corl_type in ["df", "cd"] + and method == "oremp2" + ) + ) and pv in ["OREMP2 SAME-SPIN CORRELATION ENERGY", "OREMP2 OPPOSITE-SPIN CORRELATION ENERGY"]: + expected = False + + yield (pv, pv, expected) + + def contractual_olccd( qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str ) -> Tuple[str, str, bool]: @@ -1034,6 +1336,103 @@ def contractual_olccd( for pv in contractual_qcvars: expected = True + if ( + (qc_module == "psi4-occ" and reference == "rhf" and corl_type in ["df", "cd"] and method == "olccd") + ) and pv in ["OLCCD SAME-SPIN CORRELATION ENERGY", "OLCCD OPPOSITE-SPIN CORRELATION ENERGY"]: + expected = False + + yield (pv, pv, expected) + + +def contractual_occd( + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str +) -> Tuple[str, str, bool]: + """Of the list of QCVariables an ideal OCCD should produce, returns whether or + not each is expected, given the calculation circumstances (like QC program). + + {_contractual_docstring} + """ + contractual_qcvars = [ + "HF TOTAL ENERGY", + "OCCD CORRELATION ENERGY", + "OCCD TOTAL ENERGY", + "OCCD REFERENCE CORRECTION ENERGY", + "OCCD SAME-SPIN CORRELATION ENERGY", + "OCCD OPPOSITE-SPIN CORRELATION ENERGY", + ] + if driver == "gradient" and method == "occd": + contractual_qcvars.append("OCCD TOTAL GRADIENT") + elif driver == "hessian" and method == "occd": + # contractual_qcvars.append("OCCD TOTAL GRADIENT") + contractual_qcvars.append("OCCD TOTAL HESSIAN") + + for pv in contractual_qcvars: + expected = True + if ( + ( + qc_module == "psi4-occ" + and reference in ["rhf", "uhf", "rohf"] + and corl_type in ["df", "cd"] + and method in ["occd", "occd(t)", "a-occd(t)"] + ) + ) and pv in ["OCCD SAME-SPIN CORRELATION ENERGY", "OCCD OPPOSITE-SPIN CORRELATION ENERGY"]: + expected = False + + yield (pv, pv, expected) + + +def contractual_occd_prt_pr( + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str +) -> Tuple[str, str, bool]: + """Of the list of QCVariables an ideal OCCD(T) should produce, returns whether or + not each is expected, given the calculation circumstances (like QC program). + + {_contractual_docstring} + """ + contractual_qcvars = [ + "HF TOTAL ENERGY", + "O(T) CORRECTION ENERGY", + "OCCD(T) CORRELATION ENERGY", + "OCCD(T) TOTAL ENERGY", + ] + if driver == "gradient" and method == "occd(t)": + contractual_qcvars.append("OCCD(T) TOTAL GRADIENT") + elif driver == "hessian" and method == "occd(t)": + # contractual_qcvars.append("OCCD(T) TOTAL GRADIENT") + contractual_qcvars.append("OCCD(T) TOTAL HESSIAN") + + for pv in contractual_qcvars: + expected = True + if False: + expected = False + + yield (pv, pv, expected) + + +def contractual_aoccd_prt_pr( + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str +) -> Tuple[str, str, bool]: + """Of the list of QCVariables an ideal A-OCCD(T) (aka Lambda-OCCD(T), aka OCCD(aT) should produce, returns whether or + not each is expected, given the calculation circumstances (like QC program). + + {_contractual_docstring} + """ + contractual_qcvars = [ + "HF TOTAL ENERGY", + "A-O(T) CORRECTION ENERGY", + "A-OCCD(T) CORRELATION ENERGY", + "A-OCCD(T) TOTAL ENERGY", + ] + if driver == "gradient" and method == "a-occd(t)": + contractual_qcvars.append("A-OCCD(T) TOTAL GRADIENT") + elif driver == "hessian" and method == "a-occd(t)": + # contractual_qcvars.append("A-OCCD(T) TOTAL GRADIENT") + contractual_qcvars.append("A-OCCD(T) TOTAL HESSIAN") + + for pv in contractual_qcvars: + expected = True + if False: + expected = False yield (pv, pv, expected) diff --git a/qcengine/programs/tests/standard_suite_ref.py b/qcengine/programs/tests/standard_suite_ref.py index 4a48381b4..492af81b1 100644 --- a/qcengine/programs/tests/standard_suite_ref.py +++ b/qcengine/programs/tests/standard_suite_ref.py @@ -443,6 +443,26 @@ _hess_scf_nh2_adz_cd_rohf = np.zeros(81).reshape((9, 9)) # fmt: on +# Rarely, reference values by conventional algorithms are _not_ available, while density-fitted or Cholesky-decomposed values _are_ available. +# This deprives DF/CD of a sanity check versus CONV values, so: +# (1) make every effort to hunt one down from other programs, reference implementations, etc. +# (2) if an inferior but ballpark value is available (e.g., 3-pt findif gradient or value with a small correction (<1e-4) missing), include it with notes on caveats. +# (3) if all else fails, add the QCVariable to _std_suite as `_knownmissing` +# (a) CONV-AE-CONV and CONV-FC-CONV blocks only +# (b) may have to adjust logic in compute_derived_qcvars +# (c) only use if it'll show up in checks (e.g., DF checks SAME-SPIN for uhf but not rhf, so CONV only needs _knownmissing for uhf) +# (4) revisit and add good CONV refs if opportunity arises. +# +# Current `_knownmissing`s: +# * "OLCCD SAME-SPIN CORRELATION ENERGY" in CONV-FC-CONV for uhf/rohf +# * "OLCCD TOTAL GRADIENT" in CONV-FC-CONV +# * "O(T) CORRECTION ENERGY in CONV-AE-CONV and CONV-FC-CONV +# * "A-O(T) CORRECTION ENERGY" in CONV-AE-CONV and CONV-FC-CONV +# * "OMP2/OMP2.5/OMP3/OREMP2 REFERENCE CORRECTION ENERGY" in CONV-FC-CONV for rhf/uhf/rohf +# * "OMP2/OMP2.5/OMP3/OREMP2 CORRELATION ENERGY" in CONV-FC-CONV for rhf/uhf/rohf +# * "OMP2/OMP2.5/OMP3/OREMP2 TOTAL GRADIENT" in CONV-FC-CONV for rhf/uhf/rohf +# * "OMP2/OMP2.5/OMP3/OREMP2 SAME-SPIN CORRELATION ENERGY" in CONV-FC-CONV for uhf/rohf +_knownmissing = "KnownMissing" _std_suite = [ # <<< CONV-AE-CONV >>> @@ -492,6 +512,9 @@ "QCISD CORRELATION ENERGY": -0.20892771089382, # vcc "QCISD(T) CORRECTION ENERGY": -0.00182210, # vcc "FCI CORRELATION ENERGY": -0.21117389325, # detci + "REMP2 CORRELATION ENERGY": -0.20840575987435, # occ, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.04954400816816, # occ, tight "LCCD CORRELATION ENERGY": -0.2099060277, # p4n "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.048339903547, # fnocc @@ -656,9 +679,43 @@ -0.003507320893113, ] ).reshape((-1, 3)), + "OMP2 REFERENCE CORRECTION ENERGY": 0.000704890964, # occ, tight + "OMP2 CORRELATION ENERGY": -0.204465719970, # occ, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.054616313597, # occ, tight + "OMP2 TOTAL GRADIENT": np.array( # occ, tight + [0.0, 0.0, 0.004107528173, 0.0, 0.0, -0.004107528173] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.000571728736, # occ, tight + "OMP2.5 CORRELATION ENERGY": -0.205686837008, # occ, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.052301161413, # occ, tight + "OMP2.5 TOTAL GRADIENT": np.array( # occ, tight + [0.0, 0.000000000000, 0.002017001118, 0.0, 0.000000000000, -0.002017001118] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": 0.000467222482, # occ, tight + "OMP3 CORRELATION ENERGY": -0.206935131375, # occ, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.050007707662, # occ, tight + "OMP3 TOTAL GRADIENT": np.array( # occ, tight + [0.0, 0.0, -0.000007413433, 0.0, 0.0, 0.000007413433] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": 0.000553304064, # occ, tight + "OREMP2 CORRELATION ENERGY": -0.208942935871, # occ, tight + "OREMP2 SAME-SPIN CORRELATION ENERGY": -0.049683397802, # occ, tight + "OREMP2 TOTAL GRADIENT": np.array( # occ, tight + [0.0, 0.000000000000, 0.002830089047, 0.0, 0.000000000000, -0.002830089047] + ).reshape((-1, 3)), "OLCCD REFERENCE CORRECTION ENERGY": 0.0005522939, # p4n "OLCCD CORRELATION ENERGY": -0.2104417743, # p4n "OLCCD SAME-SPIN CORRELATION ENERGY": -0.0484443079, # occ + "OLCCD TOTAL GRADIENT": np.array([0.0, 0.0, 0.00339205449, 0.0, 0.0, -0.00339205449]).reshape( # occ + (-1, 3) + ), + "OCCD REFERENCE CORRECTION ENERGY": 0.000511277, # qchem + "OCCD CORRELATION ENERGY": -0.208649453, # qchem + "OCCD TOTAL GRADIENT": np.array( # qchem, rearranged + [0.00000000, 0.00000000, 0.00184797, 0, 0, -0.00184797] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": _knownmissing, + "A-O(T) CORRECTION ENERGY": _knownmissing, "PBE TOTAL ENERGY": -100.33517315116806, # psi 99,590 "PBE TOTAL GRADIENT": np.array([[0.0, 0.0, 0.020107103338], [0.0, 0.0, -0.020107128125]]), # psi 99,590 "B3LYP TOTAL ENERGY": -100.43544624005466, # psi 99,590 @@ -816,6 +873,9 @@ "CISD CORRELATION ENERGY": -0.21978965712829, # vcc "QCISD CORRELATION ENERGY": -0.22998871354660, # vcc "QCISD(T) CORRECTION ENERGY": -0.0048836279, # vcc + "REMP2 CORRELATION ENERGY": -0.229445317607, # occ, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.051382139941, # occ, tight "LCCD CORRELATION ENERGY": -0.2318870702, # p4n "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.049937236558, # fnocc @@ -1460,9 +1520,73 @@ ] ).reshape((-1, 3)), "CCSDTQ CORRELATION ENERGY": -0.235338854850175, # ncc + "OMP2 REFERENCE CORRECTION ENERGY": 0.002352035679, # occ, tight + "OMP2 CORRELATION ENERGY": -0.224125328536, # occ, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.058141813805, # occ, tight + "OMP2 TOTAL GRADIENT": np.array( # occ, tight + [0.0, 0.0, 0.012093662469, 0.0, 0.006798848063, -0.006046831235, 0.0, -0.006798848063, -0.006046831235] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.001534835679, # occ, tight + "OMP2.5 CORRELATION ENERGY": -0.225651726817, # occ, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.055105451161, # occ, tight + "OMP2.5 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.008280964210, + 0.0, + 0.004780030747, + -0.004140482105, + 0.0, + -0.004780030747, + -0.004140482105, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": 0.000953570304, # occ, tight + "OMP3 CORRELATION ENERGY": -0.227372086899, # occ, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.052239106558, # occ, tight + "OMP3 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.004803850255, + 0.0, + 0.002953922342, + -0.002401925128, + 0.0, + -0.002953922342, + -0.002401925128, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": 0.00128167136578, # occ, tight + "OREMP2 CORRELATION ENERGY": -0.23069139385821, # occ, tight + "OREMP2 SAME-SPIN CORRELATION ENERGY": -0.05189818473696, # occ, tight + "OREMP2 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + -0.000000000000, + 0.009103029917, + 0.0, + 0.005405690204, + -0.004551514958, + 0.0, + -0.005405690204, + -0.004551514958, + ] + ).reshape((-1, 3)), "OLCCD REFERENCE CORRECTION ENERGY": 0.0011895155, # p4n "OLCCD CORRELATION ENERGY": -0.2330452995, # p4n "OLCCD SAME-SPIN CORRELATION ENERGY": -0.0503175223, # occ + "OLCCD TOTAL GRADIENT": np.array( # occ + [0.0, 0.0, 0.009755099696, -0.0, 0.005854889163, -0.004877549848, 0.0, -0.005854889163, -0.004877549848] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": 0.001123344, # qchem + "OCCD CORRELATION ENERGY": -0.229118050, # qchem + "OCCD TOTAL GRADIENT": np.array( # qchem, rearranged + [0.0, 0.0, 0.00727331, 0.0, 0.00447444, -0.00363665, 0.0, -0.00447444, -0.00363665] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": _knownmissing, + "A-O(T) CORRECTION ENERGY": _knownmissing, "PBE TOTAL ENERGY": -76.35896461348528, # psi 99,590 "PBE TOTAL GRADIENT": np.array( # psi 99,590 [ @@ -1634,6 +1758,9 @@ "CISD CORRELATION ENERGY": -0.26425382513286, # vcc "QCISD CORRELATION ENERGY": -0.27614913924585, # vcc "QCISD(T) CORRECTION ENERGY": -0.00704158, # vcc + "REMP2 CORRELATION ENERGY": -0.276444865873, # occ, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.059323770883, # occ, tight "LCCD CORRELATION ENERGY": -0.2786913134, # p4n "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.057792990490, # fnocc @@ -2448,9 +2575,83 @@ ] ).reshape((-1, 3)), "CCSDTQ CORRELATION ENERGY": -0.283376955140291, # ncc + "OMP2 REFERENCE CORRECTION ENERGY": 0.002513901693, # occ, tight + "OMP2 CORRELATION ENERGY": -0.272599646070, # occ, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.066843168345, # occ, tight + "OMP2 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.001853244534, + 0.0, + 0.000249902550, + -0.000926622267, + 0.0, + -0.000249902550, + -0.000926622267, + ] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.001691543451, # occ, tight + "OMP2.5 CORRELATION ENERGY": -0.273211228305, # occ, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.063331759367, # occ, tight + "OMP2.5 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + -0.002291101232, + 0.0, + -0.001990147396, + 0.001145550616, + 0.0, + 0.001990147396, + 0.001145550616, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": 0.001090059672, # occ, tight + "OMP3 CORRELATION ENERGY": -0.274015056808, # occ, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.059986220382, # occ, tight + "OMP3 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + -0.006148152213, + 0.0, + -0.004066707268, + 0.003074076107, + 0.0, + 0.004066707268, + 0.003074076107, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": 0.001444328268, # occ, tight + "OREMP2 CORRELATION ENERGY": -0.277848169449, # occ, tight + "OREMP2 SAME-SPIN CORRELATION ENERGY": -0.059932090515, # occ, tight + "OREMP2 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + -0.001616411571, + 0.0, + -0.001508635375, + 0.000808205786, + 0.0, + 0.001508635375, + 0.000808205786, + ] + ).reshape((-1, 3)), "OLCCD REFERENCE CORRECTION ENERGY": 0.0013521561, # p4n "OLCCD CORRELATION ENERGY": -0.2800053174, # p4n "OLCCD SAME-SPIN CORRELATION ENERGY": -0.0582676514, # occ + "OLCCD TOTAL GRADIENT": np.array( # occ + [0.0, 0.0, -0.001040099489, 0.0, -0.001127979233, 0.000520049745, -0.0, 0.001127979233, 0.000520049745] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": 0.001279242, # qchem + "OCCD CORRELATION ENERGY": -0.275418269, # qchem + "OCCD TOTAL GRADIENT": np.array( # qchem, rearranged + [0, 0, -0.00363692, 0, -0.00246929, 0.00181846, 0, 0.00246929, 0.00181846] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": _knownmissing, + "A-O(T) CORRECTION ENERGY": _knownmissing, "PBE TOTAL ENERGY": -76.38209089347507, # psi 99,590 "PBE TOTAL GRADIENT": np.array( # psi 99,590 [ @@ -2707,6 +2908,9 @@ "CISD CORRELATION ENERGY": -0.08014448073265, # vcc "QCISD CORRELATION ENERGY": -0.08218197897917, # vcc "QCISD(T) CORRECTION ENERGY": -0.00062359, # vcc only + "REMP2 CORRELATION ENERGY": -0.07803997531851, # occ, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.00233934205346, # occ, tight "LCCD CORRELATION ENERGY": -0.0834347185, # p4n "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0024003297, # occ @@ -3285,14 +3489,114 @@ ], ] ), + "A-(T) CORRECTION ENERGY": -0.000609324, # mrcc "CCSDT-1A CORRELATION ENERGY": -0.082798380297, # ecc "CCSDT-1B CORRELATION ENERGY": -0.082796300732, # ecc "CCSDT-2 CORRELATION ENERGY": -0.082795702684, # ecc "CCSDT-3 CORRELATION ENERGY": -0.08280038799307, # vcc "CCSDT CORRELATION ENERGY": -0.08311156413461, # vcc + "OMP2 REFERENCE CORRECTION ENERGY": 0.000395359637, # occ, tight + "OMP2 CORRELATION ENERGY": -0.059864579866, # occ, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.001971155898, # occ, tight + "OMP2 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.012017558262, + 0.0, + 0.000000000000, + -0.011623172725, + 0.0, + 0.010549443964, + -0.000197192768, + 0.0, + -0.010549443964, + -0.000197192768, + ] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.000564671059, # occ, tight + "OMP2.5 CORRELATION ENERGY": -0.067680196985, # occ, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.002198682496, # occ, tight + "OMP2.5 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.010260851431, + 0.0, + 0.000000000000, + -0.009981279417, + 0.0, + 0.011818192519, + -0.000139786007, + 0.0, + -0.011818192519, + -0.000139786007, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": 0.000777674538, # occ, tight + "OMP3 CORRELATION ENERGY": -0.075531256945, # occ, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.002426022161, # occ, tight + "OMP3 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.008456348171, + 0.0, + 0.000000000000, + -0.008291902042, + 0.0, + 0.013097750811, + -0.000082223065, + 0.0, + -0.013097750811, + -0.000082223065, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": 0.001061018532, # occ, tight + "OREMP2 CORRELATION ENERGY": -0.078996001732, # occ, tight + "OREMP2 SAME-SPIN CORRELATION ENERGY": -0.002398210306, # occ, tight + "OREMP2 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.005898073051, + 0.0, + 0.000000000000, + -0.005790147152, + 0.0, + 0.014384641403, + -0.000053962950, + 0.0, + -0.014384641403, + -0.000053962950, + ] + ).reshape((-1, 3)), "OLCCD REFERENCE CORRECTION ENERGY": 0.0014842084, # p4n "OLCCD CORRELATION ENERGY": -0.0847413506, # p4n "OLCCD SAME-SPIN CORRELATION ENERGY": -0.0024486744, # occ + "OLCCD TOTAL GRADIENT": np.array( # occ + [ + 0.0, + 0.0, + 0.002952428656, + 0.0, + 0.0, + -0.002937832654, + -0.0, + 0.015746258127, + -0.000007298001, + 0.0, + -0.015746258127, + -0.000007298001, + ] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": 0.001165795, # qchem + "OCCD CORRELATION ENERGY": -0.082188930, # qchem + "OCCD TOTAL GRADIENT": np.array( # qchem, rearranged + [0, 0, 0.00520110, 0, 0, -0.00505850, 0.0, 0.01487527, -0.00007130, 0.0, -0.01487527, -0.00007130] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": _knownmissing, + "A-O(T) CORRECTION ENERGY": _knownmissing, "PBE TOTAL ENERGY": -26.04681636799003, # psi 99,590 "PBE TOTAL GRADIENT": np.array( # psi 99,590 [ @@ -3377,6 +3681,9 @@ "CISD CORRELATION ENERGY": -0.16787805277043, # vcc "QCISD CORRELATION ENERGY": -0.17409647936869, # vcc "QCISD(T) CORRECTION ENERGY": -0.00371845, # vcc only + "REMP2 CORRELATION ENERGY": -0.172501515758, # occ, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.034548274152, # occ, tight "LCCD CORRELATION ENERGY": -0.1770086091, # p4n "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0341268118, # occ @@ -3531,9 +3838,83 @@ [[0.0, 0.0, 0.03102835], [0.0, 0.01674637, -0.01551417], [0.0, -0.01674637, -0.01551417]] ), "CCSDT CORRELATION ENERGY": -0.17817199774450, # vcc + "OMP2 REFERENCE CORRECTION ENERGY": 0.001367125249, # occ, tight + "OMP2 CORRELATION ENERGY": -0.156193539287, # occ, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.035974458829, # occ, tight + "OMP2 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.026928654402, + 0.0, + 0.014250914503, + -0.013464327201, + 0.0, + -0.014250914503, + -0.013464327201, + ] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.001173901427, # occ, tight + "OMP2.5 CORRELATION ENERGY": -0.164044987798, # occ, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.035847752938, # occ, tight + "OMP2.5 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.027494393497, + 0.0, + 0.014585953475, + -0.013747196748, + 0.0, + -0.014585953475, + -0.013747196748, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": 0.001024209316, # occ, tight + "OMP3 CORRELATION ENERGY": -0.171933638522, # occ, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.035747352644, # occ, tight + "OMP3 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.028120207496, + 0.0, + 0.014956911575, + -0.014060103748, + 0.0, + -0.014956911575, + -0.014060103748, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": 0.00111233720168, # occ, tight + "OREMP2 CORRELATION ENERGY": -0.17359939909712, # occ, tight + "OREMP2 SAME-SPIN CORRELATION ENERGY": -0.03496212583967, # occ, tight + "OREMP2 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.030225286483, + 0.0, + 0.016238459426, + -0.015112643242, + 0.0, + -0.016238459426, + -0.015112643242, + ] + ).reshape((-1, 3)), "OLCCD REFERENCE CORRECTION ENERGY": 0.0011118724, # p4n "OLCCD CORRELATION ENERGY": -0.1781057943, # p4n "OLCCD SAME-SPIN CORRELATION ENERGY": -0.0344689234, # occ + "OLCCD TOTAL GRADIENT": np.array( # occ + [0.0, 0.0, 0.031877236853, -0.0, 0.017265501329, -0.015938618427, 0.0, -0.017265501329, -0.015938618427] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": 0.000987794, # qchem + "OCCD CORRELATION ENERGY": -0.173720242, # qchem + "OCCD TOTAL GRADIENT": np.array( # qchem, rearranged + [0.0, 0.0, 0.02915872, 0.0, 0.01575094, -0.01457936, 0.0, -0.01575094, -0.01457936] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": _knownmissing, + "A-O(T) CORRECTION ENERGY": _knownmissing, "PBE TOTAL ENERGY": -55.81473169701641, # psi 99,590 "PBE TOTAL GRADIENT": np.array( # psi 99,590 [ @@ -3615,6 +3996,9 @@ "CISD CORRELATION ENERGY": -0.20576009250440, # vcc "QCISD CORRELATION ENERGY": -0.21351003301667, # vcc "QCISD(T) CORRECTION ENERGY": -0.00505349, # vcc only + "REMP2 CORRELATION ENERGY": -0.212452538490, # occ, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.040608279810, # occ, tight "LCCD CORRELATION ENERGY": -0.2167878305, # p4n "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0401306050, # occ @@ -3754,14 +4138,99 @@ ], ] ), + "A-(T) CORRECTION ENERGY": -0.0050643207, # mrcc "CCSDT-1A CORRELATION ENERGY": -0.218598725534, # ecc "CCSDT-1B CORRELATION ENERGY": -0.218597572977, # ecc "CCSDT-2 CORRELATION ENERGY": -0.218253889761, # ecc "CCSDT-3 CORRELATION ENERGY": -0.21827269362849, # vcc "CCSDT CORRELATION ENERGY": -0.21884856037681, # vcc + "OMP2 REFERENCE CORRECTION ENERGY": 0.001570623297, # occ, tight + "OMP2 CORRELATION ENERGY": -0.197071770029, # occ, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.042459313035, # occ, tight + "OMP2 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.015314078302, + 0.0, + 0.006156840975, + -0.007657039151, + 0.0, + -0.006156840975, + -0.007657039151, + ] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.001350812375, # occ, tight + "OMP2.5 CORRELATION ENERGY": -0.204522615491, # occ, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.042086148458, # occ, tight + "OMP2.5 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.015411835251, + 0.0, + 0.006162364663, + -0.007705917626, + 0.0, + -0.006162364663, + -0.007705917626, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": 0.001177767799, # occ, tight + "OMP3 CORRELATION ENERGY": -0.212015174087, # occ, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.041743491888, # occ, tight + "OMP3 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.015569868835, + 0.0, + 0.006203313670, + -0.007784934417, + 0.0, + -0.006203313670, + -0.007784934417, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": 0.001287772670, # occ, tight + "OREMP2 CORRELATION ENERGY": -0.213723933328, # occ, tight + "OREMP2 SAME-SPIN CORRELATION ENERGY": -0.041063372010, # occ, tight + "OREMP2 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.017901979677, + 0.0, + 0.007592988824, + -0.008950989839, + 0.0, + -0.007592988824, + -0.008950989839, + ] + ).reshape((-1, 3)), "OLCCD REFERENCE CORRECTION ENERGY": 0.0012856903, # p4n "OLCCD CORRELATION ENERGY": -0.2180560836, # p4n "OLCCD SAME-SPIN CORRELATION ENERGY": -0.0405122800, # occ + "OLCCD TOTAL GRADIENT": np.array( # occ + [ + -0.0, + 0.0, + 0.019472272298, + -0.0, + 0.008522161738, + -0.009736136149, + 0.0, + -0.008522161738, + -0.009736136149, + ] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": 0.001155093, # qchem + "OCCD CORRELATION ENERGY": -0.213139955, # qchem + "OCCD TOTAL GRADIENT": np.array( # qchem, rearranged + [0, 0, 0.01669862, 0, 0.00707632, -0.00834931, 0, -0.00707632, -0.00834931], + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": _knownmissing, + "A-O(T) CORRECTION ENERGY": _knownmissing, "PBE TOTAL ENERGY": -55.83097248811423, # psi 99,590 "PBE TOTAL GRADIENT": np.array( # psi 99,590 [ @@ -4042,9 +4511,121 @@ ] ), "CCSDT CORRELATION ENERGY": -0.08463562959121, # vcc + "OMP2 REFERENCE CORRECTION ENERGY": -0.001128749117, # occ, tight + "OMP2 CORRELATION ENERGY": -0.061388690115, # occ, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.001971155774, # occ, tight + "OMP2 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.012017560624, + 0.0, + 0.000000000000, + -0.011623175532, + 0.0, + 0.010549441086, + -0.000197192546, + 0.0, + -0.010549441086, + -0.000197192546, + ] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": -0.000959439798, # occ, tight + "OMP2.5 CORRELATION ENERGY": -0.069204306750, # occ, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.002198682531, # occ, tight + "OMP2.5 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.010260857036, + 0.0, + 0.000000000000, + -0.009981284641, + 0.0, + 0.011818192175, + -0.000139786197, + 0.0, + -0.011818192175, + -0.000139786197, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": -0.000746435584, # occ, tight + "OMP3 CORRELATION ENERGY": -0.077055367311, # occ, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.002426022153, # occ, tight + "OMP3 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.008456347254, + 0.0, + 0.000000000000, + -0.008291901023, + 0.0, + 0.013097750617, + -0.000082223115, + 0.0, + -0.013097750617, + -0.000082223115, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": -0.000463092111, # occ, tight + "OREMP2 CORRELATION ENERGY": -0.080520111623, # occ, tight + "OREMP2 SAME-SPIN CORRELATION ENERGY": -0.002398210414, # occ, tight + "OREMP2 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.005898074368, + 0.0, + 0.000000000000, + -0.005790150595, + 0.0, + 0.014384643442, + -0.000053961887, + 0.0, + -0.014384643442, + -0.000053961887, + ] + ).reshape((-1, 3)), "OLCCD REFERENCE CORRECTION ENERGY": -0.0000399018, # p4n "OLCCD CORRELATION ENERGY": -0.0862654609, # p4n "OLCCD SAME-SPIN CORRELATION ENERGY": -0.0024486744, # occ + "OLCCD TOTAL GRADIENT": np.array( # occ + [ + -0.0, + 0.0, + 0.002952428137, + 0.0, + 0.0, + -0.002937832352, + -0.0, + 0.015746258328, + -0.000007297893, + 0.0, + -0.015746258328, + -0.000007297893, + ] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": -0.000358562, # qchem + "OCCD CORRELATION ENERGY": -0.083713042, # qchem + "OCCD TOTAL GRADIENT": np.array( # qchem 3-pt findif + [ + 0.0, + 0.0, + 5.200665059079133e-03, + 0.0, + 0.0, + -5.057359056039087e-03, + 0.0, + 1.487654179061328e-02, + -7.165259590676168e-05, + 0.0, + -1.487654176147304e-02, + -7.165259308673899e-05, + ] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": _knownmissing, + "A-O(T) CORRECTION ENERGY": _knownmissing, "PBE TOTAL ENERGY": -26.046275584237, # nwc 99,590 "PBE TOTAL GRADIENT": np.array( # nwc 99,590 [ @@ -4160,9 +4741,103 @@ ] ), "CCSDT CORRELATION ENERGY": -0.18258437583017, # vcc + "OMP2 REFERENCE CORRECTION ENERGY": -0.003046592318, # occ, tight + "OMP2 CORRELATION ENERGY": -0.160607243189, # occ, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.035974454782, # occ, tight + "OMP2 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.026928663612, + 0.0, + 0.014250907985, + -0.013464331806, + 0.0, + -0.014250907985, + -0.013464331806, + ] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": -0.003239801580, # occ, tight + "OMP2.5 CORRELATION ENERGY": -0.168458692138, # occ, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.035847753329, # occ, tight + "OMP2.5 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.027494386758, + 0.0, + 0.014585950370, + -0.013747193379, + 0.0, + -0.014585950370, + -0.013747193379, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": -0.003389494582, # occ, tight + "OMP3 CORRELATION ENERGY": -0.176347342433, # occ, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.035747352645, # occ, tight + "OMP3 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.028120207297, + 0.0, + 0.014956911348, + -0.014060103648, + 0.0, + -0.014956911348, + -0.014060103648, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": -0.003301366872, # occ, tight + "OREMP2 CORRELATION ENERGY": -0.178013102573, # occ, tight + "OREMP2 SAME-SPIN CORRELATION ENERGY": -0.034962125667, # occ, tight + "OREMP2 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.030225286965, + 0.0, + 0.016238460656, + -0.015112643483, + 0.0, + -0.016238460656, + -0.015112643483, + ] + ).reshape((-1, 3)), "OLCCD REFERENCE CORRECTION ENERGY": -0.0033018315, # p4n "OLCCD CORRELATION ENERGY": -0.1825194982, # p4n "OLCCD SAME-SPIN CORRELATION ENERGY": -0.0344689234, # occ + "OLCCD TOTAL GRADIENT": np.array( # occ + [ + -0.0, + 0.0, + 0.031877236593, + -0.0, + 0.017265501452, + -0.015938618296, + 0.0, + -0.017265501452, + -0.015938618296, + ] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": -0.003426081, # qchem + "OCCD CORRELATION ENERGY": -0.178133946, # qchem + "OCCD TOTAL GRADIENT": np.array( # qchem 3-pt findif + [ + 0.0, + 2.629008122312371e-10, + 2.915992176610871e-02, + 0.0, + 1.575113356366842e-02, + -1.457995768916476e-02, + 0.0, + -1.575113354590485e-02, + -1.457995755771435e-02, + ] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": _knownmissing, + "A-O(T) CORRECTION ENERGY": _knownmissing, "PBE TOTAL ENERGY": -55.813318056978, # nwc 99,590 "PBE TOTAL GRADIENT": np.array( # nwc 99,590 [ @@ -4275,27 +4950,111 @@ ] ), "CCSDT CORRELATION ENERGY": -0.22345631762464, # vcc - "OLCCD REFERENCE CORRECTION ENERGY": -0.0033240178, # p4n - "OLCCD CORRELATION ENERGY": -0.2226657917, # p4n - "OLCCD SAME-SPIN CORRELATION ENERGY": -0.0405122800, # occ - "PBE TOTAL ENERGY": -55.829414170216, # nwc 99,590 - "PBE TOTAL GRADIENT": np.array( # nwc 99,590 + "OMP2 REFERENCE CORRECTION ENERGY": -0.003039092557, # occ, tight + "OMP2 CORRELATION ENERGY": -0.201681478150, # occ, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.042459312118, # occ, tight + "OMP2 TOTAL GRADIENT": np.array( # occ, tight [ - [-2.43250961e-19, 2.43250961e-19, 2.94930000e-02], - [1.21621356e-19, 1.55340000e-02, -1.47460000e-02], - [1.21621356e-19, -1.55340000e-02, -1.47460000e-02], + 0.0, + 0.000000000000, + 0.015314087546, + 0.0, + 0.006156841239, + -0.007657043773, + 0.0, + -0.006156841239, + -0.007657043773, ] - ), - "B3LYP TOTAL ENERGY": -55.905608800925, # nwc 99,590 - "B3LYP TOTAL GRADIENT": np.array( # nwc 99,590 + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": -0.003258895747, # occ, tight + "OMP2.5 CORRELATION ENERGY": -0.209132323529, # occ, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.042086148395, # occ, tight + "OMP2.5 TOTAL GRADIENT": np.array( # occ, tight [ - [-1.63082808e-19, 1.63082808e-19, 1.97730000e-02], - [8.15372799e-20, 1.02630000e-02, -9.88600000e-03], - [8.15372799e-20, -1.02630000e-02, -9.88600000e-03], + 0.0, + 0.000000000000, + 0.015411833442, + 0.0, + 0.006162364110, + -0.007705916721, + 0.0, + -0.006162364110, + -0.007705916721, ] - ), - "B3LYP5 TOTAL ENERGY": -55.872832273661, # nwc 99,590 - "B3LYP5 TOTAL GRADIENT": np.array( # nwc 99,590 + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": -0.003431940343, # occ, tight + "OMP3 CORRELATION ENERGY": -0.216624882230, # occ, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.041743491868, # occ, tight + "OMP3 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.015569867435, + 0.0, + 0.006203313291, + -0.007784933717, + 0.0, + -0.006203313291, + -0.007784933717, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": -0.003321935448, # occ, tight + "OREMP2 CORRELATION ENERGY": -0.218333639848, # occ, tight + "OREMP2 SAME-SPIN CORRELATION ENERGY": -0.041063372384, # occ, tight + "OREMP2 TOTAL GRADIENT": np.array( # occ, tight + [ + 0.0, + 0.000000000000, + 0.017901994172, + 0.0, + 0.007592995571, + -0.008950997086, + 0.0, + -0.007592995571, + -0.008950997086, + ] + ).reshape((-1, 3)), + "OLCCD REFERENCE CORRECTION ENERGY": -0.0033240178, # p4n + "OLCCD CORRELATION ENERGY": -0.2226657917, # p4n + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.0405122800, # occ + "OLCCD TOTAL GRADIENT": np.array( # occ + [0.0, 0.0, 0.019472272302, -0.0, 0.008522161726, -0.009736136151, 0.0, -0.008522161726, -0.009736136151] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": -0.00345534, # qchem + "OCCD CORRELATION ENERGY": -0.217749658, # qchem + "OCCD TOTAL GRADIENT": np.array( # qchem 3-pt findif + [ + 0.0, + 2.948752353404416e-10, + 1.669883480914791e-02, + 0.0, + 7.076450128096212e-03, + -8.349414756025908e-03, + 0.0, + -7.076449627163584e-03, + -8.349414585495651e-03, + ] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": _knownmissing, + "A-O(T) CORRECTION ENERGY": _knownmissing, + "PBE TOTAL ENERGY": -55.829414170216, # nwc 99,590 + "PBE TOTAL GRADIENT": np.array( # nwc 99,590 + [ + [-2.43250961e-19, 2.43250961e-19, 2.94930000e-02], + [1.21621356e-19, 1.55340000e-02, -1.47460000e-02], + [1.21621356e-19, -1.55340000e-02, -1.47460000e-02], + ] + ), + "B3LYP TOTAL ENERGY": -55.905608800925, # nwc 99,590 + "B3LYP TOTAL GRADIENT": np.array( # nwc 99,590 + [ + [-1.63082808e-19, 1.63082808e-19, 1.97730000e-02], + [8.15372799e-20, 1.02630000e-02, -9.88600000e-03], + [8.15372799e-20, -1.02630000e-02, -9.88600000e-03], + ] + ), + "B3LYP5 TOTAL ENERGY": -55.872832273661, # nwc 99,590 + "B3LYP5 TOTAL GRADIENT": np.array( # nwc 99,590 [ [-1.65334444e-19, 1.65334444e-19, 2.00460000e-02], [8.26672220e-20, 1.04580000e-02, -1.00230000e-02], @@ -4353,6 +5112,9 @@ "QCISD CORRELATION ENERGY": -0.20699674383631, # vcc "QCISD(T) CORRECTION ENERGY": -0.00180789, # vcc "FCI CORRELATION ENERGY": -0.2092292951, # detci + "REMP2 CORRELATION ENERGY": -0.20642733451785, # occ, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.04882718129882, # occ, tight "LCCD CORRELATION ENERGY": -0.2079585027, # p4n "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.047635656759, # fnocc @@ -4464,6 +5226,28 @@ "[Q] CORRECTION ENERGY": -0.000379506649993, # ncc "(Q) CORRECTION ENERGY": -0.000413051703749, # ncc "CCSDTQ CORRELATION ENERGY": -0.209218171097884, # ncc + "OMP2 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP2 CORRELATION ENERGY": _knownmissing, + "OMP2 TOTAL GRADIENT": _knownmissing, + "OMP2.5 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP2.5 CORRELATION ENERGY": _knownmissing, + "OMP2.5 TOTAL GRADIENT": _knownmissing, + "OMP3 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP3 CORRELATION ENERGY": _knownmissing, + "OMP3 TOTAL GRADIENT": _knownmissing, + "OREMP2 REFERENCE CORRECTION ENERGY": _knownmissing, + "OREMP2 CORRELATION ENERGY": _knownmissing, + "OREMP2 TOTAL GRADIENT": _knownmissing, + "OLCCD REFERENCE CORRECTION ENERGY": 0.0005535161, # p4n (core-occ rotations neglected) + "OLCCD CORRELATION ENERGY": -0.2086206237, # p4n (core-occ rotations neglected) + "OLCCD TOTAL GRADIENT": _knownmissing, + "OCCD REFERENCE CORRECTION ENERGY": 0.000510311, # qchem + "OCCD CORRELATION ENERGY": -0.206722125, # qchem + "OCCD TOTAL GRADIENT": np.array([0, 0, 0.00227059, 0, 0, -0.00227059]).reshape( # qchem, rearranged + (-1, 3) + ), + "O(T) CORRECTION ENERGY": _knownmissing, + "A-O(T) CORRECTION ENERGY": _knownmissing, # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -4611,6 +5395,9 @@ "CISD CORRELATION ENERGY": -0.21764746560900, # vcc "QCISD CORRELATION ENERGY": -0.22775040212176, # vcc "QCISD(T) CORRECTION ENERGY": -0.00485806, # vcc + "REMP2 CORRELATION ENERGY": -0.227138458433, # occ, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.050586597452, # occ, tight "LCCD CORRELATION ENERGY": -0.2296135965, # p4n "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.049154543318, # fnocc @@ -4957,6 +5744,28 @@ "[Q] CORRECTION ENERGY": -0.000288788062660, # ncc "(Q) CORRECTION ENERGY": -0.000503838444143, # ncc "CCSDTQ CORRELATION ENERGY": -0.233074721244323, # ncc + "OMP2 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP2 CORRELATION ENERGY": _knownmissing, + "OMP2 TOTAL GRADIENT": _knownmissing, + "OMP2.5 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP2.5 CORRELATION ENERGY": _knownmissing, + "OMP2.5 TOTAL GRADIENT": _knownmissing, + "OMP3 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP3 CORRELATION ENERGY": _knownmissing, + "OMP3 TOTAL GRADIENT": _knownmissing, + "OREMP2 REFERENCE CORRECTION ENERGY": _knownmissing, + "OREMP2 CORRELATION ENERGY": _knownmissing, + "OREMP2 TOTAL GRADIENT": _knownmissing, + "OLCCD REFERENCE CORRECTION ENERGY": 0.0011942797, # p4n (core-occ rotations neglected) + "OLCCD CORRELATION ENERGY": -0.2309009256, # p4n (core-occ rotations neglected) + "OLCCD TOTAL GRADIENT": _knownmissing, + "OCCD REFERENCE CORRECTION ENERGY": 0.001125755, # qchem + "OCCD CORRELATION ENERGY": -0.226880992, # qchem + "OCCD TOTAL GRADIENT": np.array( # qchem, rearranged + [0, 0, 0.00797428, 0, 0.00488548, -0.00398714, 0, -0.00488548, -0.00398714] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": _knownmissing, + "A-O(T) CORRECTION ENERGY": _knownmissing, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -5104,6 +5913,9 @@ "CISD CORRELATION ENERGY": -0.24016600239402, # vcc "QCISD CORRELATION ENERGY": -0.25077731041751, # vcc "QCISD(T) CORRECTION ENERGY": -0.00687323, # vcc + "REMP2 CORRELATION ENERGY": -0.251018009939, # occ, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.055360085349, # occ, tight "LCCD CORRELATION ENERGY": -0.2531942099, # p4n "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.053842594884, # fnocc @@ -5686,6 +6498,28 @@ "[Q] CORRECTION ENERGY": -0.000151213601440, # ncc "(Q) CORRECTION ENERGY": -0.000368016662584, # ncc "CCSDTQ CORRELATION ENERGY": -0.257824320323573, # ncc + "OMP2 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP2 CORRELATION ENERGY": _knownmissing, + "OMP2 TOTAL GRADIENT": _knownmissing, + "OMP2.5 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP2.5 CORRELATION ENERGY": _knownmissing, + "OMP2.5 TOTAL GRADIENT": _knownmissing, + "OMP3 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP3 CORRELATION ENERGY": _knownmissing, + "OMP3 TOTAL GRADIENT": _knownmissing, + "OREMP2 REFERENCE CORRECTION ENERGY": _knownmissing, + "OREMP2 CORRELATION ENERGY": _knownmissing, + "OREMP2 TOTAL GRADIENT": _knownmissing, + "OLCCD REFERENCE CORRECTION ENERGY": 0.0012982937, # p4n (core-occ rotations neglected) + "OLCCD CORRELATION ENERGY": -0.2544819317, # p4n (core-occ rotations neglected) + "OLCCD TOTAL GRADIENT": _knownmissing, + "OCCD REFERENCE CORRECTION ENERGY": 0.001225751, # qchem + "OCCD CORRELATION ENERGY": -0.250044802, # qchem + "OCCD TOTAL GRADIENT": np.array( # qchem, rearranged + [0, 0, -0.00269153, 0, -0.00204152, 0.00134576, 0, 0.00204152, 0.00134576] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": _knownmissing, + "A-O(T) CORRECTION ENERGY": _knownmissing, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -5919,6 +6753,9 @@ "CISD CORRELATION ENERGY": -0.07917581082828, # vcc "QCISD CORRELATION ENERGY": -0.08117897504733, # vcc "QCISD(T) CORRECTION ENERGY": -0.00060269, # vcc only + "REMP2 CORRELATION ENERGY": -0.07701467620060, # occ, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.00219044944957, # occ. tight "LCCD CORRELATION ENERGY": -0.0824313452, # p4n "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0022532590, # occ @@ -6325,11 +7162,39 @@ ], ] ), + "A-(T) CORRECTION ENERGY": -0.000587873, # mrcc "CCSDT-1A CORRELATION ENERGY": -0.081774257938, # ecc "CCSDT-1B CORRELATION ENERGY": -0.081772270576, # ecc "CCSDT-2 CORRELATION ENERGY": -0.081772292290, # ecc "CCSDT-3 CORRELATION ENERGY": -0.08177701734273, # vcc "CCSDT CORRELATION ENERGY": -0.08208821205578, # vcc + "OMP2 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP2 CORRELATION ENERGY": _knownmissing, + "OMP2 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OMP2 TOTAL GRADIENT": _knownmissing, + "OMP2.5 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP2.5 CORRELATION ENERGY": _knownmissing, + "OMP2.5 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OMP2.5 TOTAL GRADIENT": _knownmissing, + "OMP3 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP3 CORRELATION ENERGY": _knownmissing, + "OMP3 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OMP3 TOTAL GRADIENT": _knownmissing, + "OREMP2 REFERENCE CORRECTION ENERGY": _knownmissing, + "OREMP2 CORRELATION ENERGY": _knownmissing, + "OREMP2 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OREMP2 TOTAL GRADIENT": _knownmissing, + "OLCCD REFERENCE CORRECTION ENERGY": 0.0014923056, # p4n (core-occ rotations neglected) + "OLCCD CORRELATION ENERGY": -0.0839163095, # p4n (core-occ rotations neglected) + "OLCCD SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OLCCD TOTAL GRADIENT": _knownmissing, + "OCCD REFERENCE CORRECTION ENERGY": 0.001154566, # qchem + "OCCD CORRELATION ENERGY": -0.081188108, # qchem + "OCCD TOTAL GRADIENT": np.array( # qchem, rearranged + [0, 0, 0.00494989, 0, 0, -0.00479521, 0, 0.01487079, -0.00007734, 0, -0.01487079, -0.00007734] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": _knownmissing, + "A-O(T) CORRECTION ENERGY": _knownmissing, # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -6387,6 +7252,9 @@ "CISD CORRELATION ENERGY": -0.16574719763576, # vcc "QCISD CORRELATION ENERGY": -0.17187325792329, # vcc "QCISD(T) CORRECTION ENERGY": -0.00368626, # vcc only + "REMP2 CORRELATION ENERGY": -0.170214503998, # occ, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.033849141454, # occ, tight "LCCD CORRELATION ENERGY": -0.1747537294, # p4n "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0334378864, # occ @@ -6558,6 +7426,33 @@ [[0.0, 0.0, 0.03180282], [0.0, 0.01723825, -0.01590141], [0.0, -0.01723825, -0.01590141]] ), "CCSDT CORRELATION ENERGY": -0.17591978591647, # vcc + "OMP2 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP2 CORRELATION ENERGY": _knownmissing, + "OMP2 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OMP2 TOTAL GRADIENT": _knownmissing, + "OMP2.5 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP2.5 CORRELATION ENERGY": _knownmissing, + "OMP2.5 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OMP2.5 TOTAL GRADIENT": _knownmissing, + "OMP3 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP3 CORRELATION ENERGY": _knownmissing, + "OMP3 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OMP3 TOTAL GRADIENT": _knownmissing, + "OREMP2 REFERENCE CORRECTION ENERGY": _knownmissing, + "OREMP2 CORRELATION ENERGY": _knownmissing, + "OREMP2 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OREMP2 TOTAL GRADIENT": _knownmissing, + "OLCCD REFERENCE CORRECTION ENERGY": 0.0011137749, # p4n (core-occ rotations neglected) + "OLCCD CORRELATION ENERGY": -0.1759973931, # p4n (core-occ rotations neglected) + "OLCCD SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OLCCD TOTAL GRADIENT": _knownmissing, + "OCCD REFERENCE CORRECTION ENERGY": 0.000986681, # qchem + "OCCD CORRELATION ENERGY": -0.171498252, # qchem + "OCCD TOTAL GRADIENT": np.array( # qchem, rearranged + [0, 0, 0.03004030, 0, 0.01627564, -0.01502015, 0, -0.01627564, -0.01502015] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": _knownmissing, + "A-O(T) CORRECTION ENERGY": _knownmissing, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -6615,6 +7510,9 @@ "CISD CORRELATION ENERGY": -0.18202095532782, # vcc "QCISD CORRELATION ENERGY": -0.18852342173162, # vcc "QCISD(T) CORRECTION ENERGY": -0.00487511, # vcc only + "REMP2 CORRELATION ENERGY": -0.187474026696, # occ, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.037232180981, # occ, tight "LCCD CORRELATION ENERGY": -0.1917024115, # p4n "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0367596656, # occ @@ -6741,11 +7639,39 @@ ], ] ), + "A-(T) CORRECTION ENERGY": -0.004882427, # mrcc "CCSDT-1A CORRELATION ENERGY": -0.193424330972, # ecc "CCSDT-1B CORRELATION ENERGY": -0.193423371134, # ecc "CCSDT-2 CORRELATION ENERGY": -0.193087540038, # vcc "CCSDT-3 CORRELATION ENERGY": -0.19310599643349, # vcc "CCSDT CORRELATION ENERGY": -0.19368177447948, # vcc + "OMP2 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP2 CORRELATION ENERGY": _knownmissing, + "OMP2 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OMP2 TOTAL GRADIENT": _knownmissing, + "OMP2.5 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP2.5 CORRELATION ENERGY": _knownmissing, + "OMP2.5 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OMP2.5 TOTAL GRADIENT": _knownmissing, + "OMP3 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP3 CORRELATION ENERGY": _knownmissing, + "OMP3 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OMP3 TOTAL GRADIENT": _knownmissing, + "OREMP2 REFERENCE CORRECTION ENERGY": _knownmissing, + "OREMP2 CORRELATION ENERGY": _knownmissing, + "OREMP2 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OREMP2 TOTAL GRADIENT": _knownmissing, + "OLCCD REFERENCE CORRECTION ENERGY": 0.0012186690, # p4n (core-occ rotations neglected) + "OLCCD CORRELATION ENERGY": -0.1929863522, # p4n (core-occ rotations neglected) + "OLCCD SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OLCCD TOTAL GRADIENT": _knownmissing, + "OCCD REFERENCE CORRECTION ENERGY": 0.001089195, # qchem + "OCCD CORRELATION ENERGY": -0.188164420, # qchem + "OCCD TOTAL GRADIENT": np.array( # qchem, rearranged + [0, 0, 0.01780351, 0, 0.00760260, -0.00890176, 0, -0.00760260, -0.00890176] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": _knownmissing, + "A-O(T) CORRECTION ENERGY": _knownmissing, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -6993,6 +7919,46 @@ ).reshape((-1, 3)), "(T) CORRECTION ENERGY": -0.00068823, # cfour only "CCSDT CORRELATION ENERGY": -0.08361110233142, # vcc + "OMP2 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP2 CORRELATION ENERGY": _knownmissing, + "OMP2 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OMP2 TOTAL GRADIENT": _knownmissing, + "OMP2.5 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP2.5 CORRELATION ENERGY": _knownmissing, + "OMP2.5 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OMP2.5 TOTAL GRADIENT": _knownmissing, + "OMP3 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP3 CORRELATION ENERGY": _knownmissing, + "OMP3 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OMP3 TOTAL GRADIENT": _knownmissing, + "OREMP2 REFERENCE CORRECTION ENERGY": _knownmissing, + "OREMP2 CORRELATION ENERGY": _knownmissing, + "OREMP2 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OREMP2 TOTAL GRADIENT": _knownmissing, + "OLCCD REFERENCE CORRECTION ENERGY": -0.0000318047, # p4n (core-occ rotations neglected) + "OLCCD CORRELATION ENERGY": -0.0854404197, # p4n (core-occ rotations neglected) + "OLCCD SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OLCCD TOTAL GRADIENT": _knownmissing, + "OCCD REFERENCE CORRECTION ENERGY": -0.000362931, # qchem + "OCCD CORRELATION ENERGY": -0.082712571, # qchem + "OCCD TOTAL GRADIENT": np.array( # qchem 3-pt findif + [ + 0.0, + 8.460068018933954e-12, + 4.950754755080671e-03, + 0.0, + -1.880015115318656e-12, + -4.795829218979597e-03, + 0.0, + 1.487359483495976e-02, + -7.746235397720769e-05, + 0.0, + -1.487359480111949e-02, + -7.746237653738908e-05, + ] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": _knownmissing, + "A-O(T) CORRECTION ENERGY": _knownmissing, # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -7069,6 +8035,43 @@ ).reshape((-1, 3)), "(T) CORRECTION ENERGY": -0.003863167899, # cfour only "CCSDT CORRELATION ENERGY": -0.18030677104047, # vcc (different orbs: -0.18031166502580) + "OMP2 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP2 CORRELATION ENERGY": _knownmissing, + "OMP2 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OMP2 TOTAL GRADIENT": _knownmissing, + "OMP2.5 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP2.5 CORRELATION ENERGY": _knownmissing, + "OMP2.5 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OMP2.5 TOTAL GRADIENT": _knownmissing, + "OMP3 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP3 CORRELATION ENERGY": _knownmissing, + "OMP3 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OMP3 TOTAL GRADIENT": _knownmissing, + "OREMP2 REFERENCE CORRECTION ENERGY": _knownmissing, + "OREMP2 CORRELATION ENERGY": _knownmissing, + "OREMP2 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OREMP2 TOTAL GRADIENT": _knownmissing, + "OLCCD REFERENCE CORRECTION ENERGY": -0.0032999290, # p4n (core-occ rotations neglected) + "OLCCD CORRELATION ENERGY": -0.1804110970, # p4n (core-occ rotations neglected) + "OLCCD SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OLCCD TOTAL GRADIENT": _knownmissing, + "OCCD REFERENCE CORRECTION ENERGY": -0.003402152, # qchem + "OCCD CORRELATION ENERGY": -0.175891240, # qchem + "OCCD TOTAL GRADIENT": np.array( # qchem 3-pt findif + [ + 0.0, + -2.131628207280301e-11, + 2.994042840143152e-02, + 0.0, + 1.624512323772365e-02, + -1.497021096596995e-02, + 0.0, + -1.624512344378104e-02, + -1.497021098018081e-02, + ] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": _knownmissing, + "A-O(T) CORRECTION ENERGY": _knownmissing, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -7149,6 +8152,43 @@ ).reshape((-1, 3)), "(T) CORRECTION ENERGY": -0.00504351, # cfour only "CCSDT CORRELATION ENERGY": -0.19824510672649, # vcc + "OMP2 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP2 CORRELATION ENERGY": _knownmissing, + "OMP2 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OMP2 TOTAL GRADIENT": _knownmissing, + "OMP2.5 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP2.5 CORRELATION ENERGY": _knownmissing, + "OMP2.5 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OMP2.5 TOTAL GRADIENT": _knownmissing, + "OMP3 REFERENCE CORRECTION ENERGY": _knownmissing, + "OMP3 CORRELATION ENERGY": _knownmissing, + "OMP3 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OMP3 TOTAL GRADIENT": _knownmissing, + "OREMP2 REFERENCE CORRECTION ENERGY": _knownmissing, + "OREMP2 CORRELATION ENERGY": _knownmissing, + "OREMP2 SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OREMP2 TOTAL GRADIENT": _knownmissing, + "OLCCD REFERENCE CORRECTION ENERGY": -0.0033910391, # p4n (core-occ rotations neglected) + "OLCCD CORRELATION ENERGY": -0.1975960603, # p4n (core-occ rotations neglected) + "OLCCD SAME-SPIN CORRELATION ENERGY": _knownmissing, + "OLCCD TOTAL GRADIENT": _knownmissing, + "OCCD REFERENCE CORRECTION ENERGY": -0.003478949, # qchem + "OCCD CORRELATION ENERGY": -0.192732814, # qchem + "OCCD TOTAL GRADIENT": np.array( # qchem 3-pt findif + [ + 0.0, + 1.705302565824240e-10, + 1.774538645804569e-02, + 0.0, + 7.588575865469238e-03, + -8.872690465011601e-03, + 0.0, + -7.588575776651396e-03, + -8.872690337113909e-03, + ] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": _knownmissing, + "A-O(T) CORRECTION ENERGY": _knownmissing, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -7173,9 +8213,10 @@ "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.20990784, # dfocc "LCCD SINGLES ENERGY": 0.0, - "CCSD CORRELATION ENERGY": -0.20874537, + "CCSD CORRELATION ENERGY": -0.20874537, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, - "(T) CORRECTION ENERGY": -0.00193646, + "(T) CORRECTION ENERGY": -0.00193646, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00196115, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -7199,9 +8240,10 @@ "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.23188996, # dfocc "LCCD SINGLES ENERGY": 0.0, - "CCSD CORRELATION ENERGY": -0.22941330, + "CCSD CORRELATION ENERGY": -0.22941330, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, - "(T) CORRECTION ENERGY": -0.00523874, + "(T) CORRECTION ENERGY": -0.00523874, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00523635, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -7225,9 +8267,10 @@ "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.27869144, # dfocc "LCCD SINGLES ENERGY": 0.0, - "CCSD CORRELATION ENERGY": -0.27570541, + "CCSD CORRELATION ENERGY": -0.27570541, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, - "(T) CORRECTION ENERGY": -0.00726403, + "(T) CORRECTION ENERGY": -0.00726403, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00718185, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -7254,6 +8297,10 @@ "LCCD CORRELATION ENERGY": -0.08343267, # dfocc "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.00240067, # dfocc + "CCSD CORRELATION ENERGY": -0.08217068, # dfocc + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00062618, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00060937, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -7280,6 +8327,10 @@ "LCCD CORRELATION ENERGY": -0.17701281, # dfocc "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.03413088, # dfocc + "CCSD CORRELATION ENERGY": -0.17387591, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00384405, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00376422, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -7306,6 +8357,10 @@ "LCCD CORRELATION ENERGY": -0.21678793, # dfocc "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.04013550, # dfocc + "CCSD CORRELATION ENERGY": -0.21329809, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00516691, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00506463, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -7390,9 +8445,10 @@ "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.20796060, # dfocc "LCCD SINGLES ENERGY": 0.0, - "CCSD CORRELATION ENERGY": -0.20681721, + "CCSD CORRELATION ENERGY": -0.20681721, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, - "(T) CORRECTION ENERGY": -0.00192057, + "(T) CORRECTION ENERGY": -0.00192057, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00194429, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -7416,9 +8472,10 @@ "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.22961687, # dfocc "LCCD SINGLES ENERGY": 0.0, - "CCSD CORRELATION ENERGY": -0.22717646, + "CCSD CORRELATION ENERGY": -0.22717646, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, - "(T) CORRECTION ENERGY": -0.00521255, + "(T) CORRECTION ENERGY": -0.00521255, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00520986, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -7442,9 +8499,10 @@ "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.25319438, # dfocc "LCCD SINGLES ENERGY": 0.0, - "CCSD CORRELATION ENERGY": -0.25033052, + "CCSD CORRELATION ENERGY": -0.25033052, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, - "(T) CORRECTION ENERGY": -0.00709694, + "(T) CORRECTION ENERGY": -0.00709694, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00701833, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -7471,6 +8529,10 @@ "LCCD CORRELATION ENERGY": -0.08242955, # dfocc "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.00225358, # dfocc + "CCSD CORRELATION ENERGY": -0.08116911, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00060405, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00058791, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -7497,6 +8559,10 @@ "LCCD CORRELATION ENERGY": -0.17475833, # dfocc "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.03344184, # dfocc + "CCSD CORRELATION ENERGY": -0.17165381, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00381142, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00373217, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -7523,6 +8589,10 @@ "LCCD CORRELATION ENERGY": -0.19170259, # dfocc "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.03676455, # dfocc + "CCSD CORRELATION ENERGY": -0.18831733, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00498297, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00488274, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -7613,9 +8683,10 @@ "LCCD CORRELATION ENERGY": -0.2100497124, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD TOTAL GRADIENT": np.array([0.0, 0.0, 0.002190589954, 0.0, 0.0, -0.002190589954]).reshape((-1, 3)), - "CCSD CORRELATION ENERGY": -0.20888438, + "CCSD CORRELATION ENERGY": -0.20888438, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, - "(T) CORRECTION ENERGY": -0.00193859, + "(T) CORRECTION ENERGY": -0.00193859, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00196333, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -7640,9 +8711,10 @@ "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2320261414, # p4n "LCCD SINGLES ENERGY": 0.0000000000, - "CCSD CORRELATION ENERGY": -0.22954333, + "CCSD CORRELATION ENERGY": -0.22954333, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, - "(T) CORRECTION ENERGY": -0.00524393, + "(T) CORRECTION ENERGY": -0.00524393, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00524145, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -7667,9 +8739,10 @@ "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2786878429, # p4n "LCCD SINGLES ENERGY": 0.0000000000, - "CCSD CORRELATION ENERGY": -0.27570207, + "CCSD CORRELATION ENERGY": -0.27570207, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, - "(T) CORRECTION ENERGY": -0.00726375, + "(T) CORRECTION ENERGY": -0.00726375, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00718158, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -7696,6 +8769,10 @@ "LCCD CORRELATION ENERGY": -0.0835080983, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0024018298, # dfocc + "CCSD CORRELATION ENERGY": -0.08224363, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00062669, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00060985, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -7722,6 +8799,10 @@ "LCCD CORRELATION ENERGY": -0.1771107929, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0340809591, # dfocc + "CCSD CORRELATION ENERGY": -0.17396848, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00384851, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00376850, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -7748,6 +8829,10 @@ "LCCD CORRELATION ENERGY": -0.2167841215, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0401306929, # dfocc + "CCSD CORRELATION ENERGY": -0.21329436, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00516666, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00506439, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -7839,9 +8924,10 @@ "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2081020566, # p4n "LCCD SINGLES ENERGY": 0.0000000000, - "CCSD CORRELATION ENERGY": -0.20695586, + "CCSD CORRELATION ENERGY": -0.20695586, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, - "(T) CORRECTION ENERGY": -0.00192267, + "(T) CORRECTION ENERGY": -0.00192267, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00194643, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -7866,9 +8952,10 @@ "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2297524911, # p4n "LCCD SINGLES ENERGY": 0.0000000000, - "CCSD CORRELATION ENERGY": -0.22730597, + "CCSD CORRELATION ENERGY": -0.22730597, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, - "(T) CORRECTION ENERGY": -0.00521769, + "(T) CORRECTION ENERGY": -0.00521769, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00521491, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -7893,9 +8980,10 @@ "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2531939249, # p4n "LCCD SINGLES ENERGY": 0.0000000000, - "CCSD CORRELATION ENERGY": -0.25033030, + "CCSD CORRELATION ENERGY": -0.25033030, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, - "(T) CORRECTION ENERGY": -0.00709666, + "(T) CORRECTION ENERGY": -0.00709666, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00701806, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -7922,6 +9010,10 @@ "LCCD CORRELATION ENERGY": -0.0825046579, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0022547041, # dfocc + "CCSD CORRELATION ENERGY": -0.08124172, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00060454, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00058837, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -7948,6 +9040,10 @@ "LCCD CORRELATION ENERGY": -0.1748557523, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0333918420, # dfocc + "CCSD CORRELATION ENERGY": -0.17174585, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00381584, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00373642, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -7974,6 +9070,10 @@ "LCCD CORRELATION ENERGY": -0.1917015960, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0367596684, # dfocc + "CCSD CORRELATION ENERGY": -0.18831642, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00498272, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00488249, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8063,12 +9163,37 @@ ).reshape((-1, 3)), "MP3 CORRELATION ENERGY": -0.20647618, # dfocc "MP3 SINGLES ENERGY": 0.0, + "MP3 TOTAL GRADIENT": np.array( + # dfocc findif-5 + [0.0, 0.0, -0.000926981449, 0.0, 0.0, 0.000926981449] + ).reshape((-1, 3)), + "REMP2 CORRELATION ENERGY": -0.208401248910, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.20990226, # dfocc "LCCD SINGLES ENERGY": 0.0000000000, - "CCSD CORRELATION ENERGY": -0.20873986012771106, + "LCCD TOTAL GRADIENT": np.array( + # dfocc findif-5 + [0.0, 0.0, 0.002193849073, 0.0, 0.0, -0.002193849073] + ).reshape((-1, 3)), + "CCSD CORRELATION ENERGY": -0.20873986003026, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.04857381, - "(T) CORRECTION ENERGY": -0.0019363109218456449, + "(T) CORRECTION ENERGY": -0.00193631092143, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00196099396220, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.000704847713, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.204457056936, # dfocc, tight + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.000571702068, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.205680612213, # dfocc, tight + "OMP3 REFERENCE CORRECTION ENERGY": 0.000467209128, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.206931341471, # dfocc, tight + "OREMP2 REFERENCE CORRECTION ENERGY": 0.000553277131, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.208938401219, # dfocc, tight + "OLCCD REFERENCE CORRECTION ENERGY": 0.000552265186, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.210437984945, # dfocc, tight + "OCCD REFERENCE CORRECTION ENERGY": 0.000511278480, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.208645666360, # dfocc, tight + "O(T) CORRECTION ENERGY": -0.002062122653, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.002042124365, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -8104,12 +9229,29 @@ ).reshape((-1, 3)), "MP3 CORRELATION ENERGY": -0.22643303, # dfocc "MP3 SINGLES ENERGY": 0.0, + "REMP2 CORRELATION ENERGY": -0.229445833755, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.23188949, # dfocc "LCCD SINGLES ENERGY": 0.0000000000, - "CCSD CORRELATION ENERGY": -0.22941290, + "CCSD CORRELATION ENERGY": -0.22941289840818, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.05017955, - "(T) CORRECTION ENERGY": -0.00523867, + "(T) CORRECTION ENERGY": -0.00523866932915, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00523628844912, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.002352399946, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.224116136177, # dfocc, tight + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.001535058364, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.225648131745, # dfocc, tight + "OMP3 REFERENCE CORRECTION ENERGY": 0.000953721118, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.227374133013, # dfocc, tight + "OREMP2 REFERENCE CORRECTION ENERGY": 0.00128180471179, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.23069205056701, # dfocc, right + "OLCCD REFERENCE CORRECTION ENERGY": 0.001189623873, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.233047836839, # dfocc, tight + "OCCD REFERENCE CORRECTION ENERGY": 0.001124461842, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.229120333540, # dfocc, tight + "O(T) CORRECTION ENERGY": -0.005573969849, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.005476248095, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8145,12 +9287,29 @@ ).reshape((-1, 3)), "MP3 CORRELATION ENERGY": -0.27294416, # dfocc "MP3 SINGLES ENERGY": 0.0, + "REMP2 CORRELATION ENERGY": -0.276442808601, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.27869015, # dfocc "LCCD SINGLES ENERGY": 0.0000000000, - "CCSD CORRELATION ENERGY": -0.27570421, + "CCSD CORRELATION ENERGY": -0.27570421327166, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.05801141, - "(T) CORRECTION ENERGY": -0.00726395, + "(T) CORRECTION ENERGY": -0.00726394807275, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00718177622315, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.002513733031, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.272591834175, # dfocc, tight + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.001691501139, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.273207190194, # dfocc, tight + "OMP3 REFERENCE CORRECTION ENERGY": 0.001090092456, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.274014744975, # dfocc, tight + "OREMP2 REFERENCE CORRECTION ENERGY": 0.001444318022, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.277846110170, # dfocc, tight + "OLCCD REFERENCE CORRECTION ENERGY": 0.001352168423, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.280004165823, # dfocc, tight + "OCCD REFERENCE CORRECTION ENERGY": 0.001279252698, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.275416999785, # dfocc, tight + "O(T) CORRECTION ENERGY": -0.007572980491, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.007457755255, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8206,6 +9365,9 @@ -0.00011515114, ] ).reshape((-1, 3)), + "REMP2 CORRELATION ENERGY": -0.078034068730, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.002339588819, # dfocc, tight "LCCD CORRELATION ENERGY": -0.08343038, # dfocc "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.00240059, # dfocc @@ -8225,6 +9387,28 @@ -0.000043034255, ] ).reshape((-1, 3)), + "CCSD CORRELATION ENERGY": -0.08216852322069, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00062616540400, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00060935179141, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.000395339866, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.059851604202, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.001971334763, # dfocc, tight + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.000564647007, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.067670676114, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.002198889579, # dfocc, tight + "OMP3 REFERENCE CORRECTION ENERGY": 0.000777636403, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.075525183445, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.002426255771, # dfocc, tight + "OREMP2 REFERENCE CORRECTION ENERGY": 0.001061022340, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.078990084532, # dfocc, tight + "OLCCD REFERENCE CORRECTION ENERGY": 0.001484257667, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.084737023607, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.002448903277, # dfocc, tight + "OCCD REFERENCE CORRECTION ENERGY": 0.001166023651, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.082184596469, # dfocc, tight + "O(T) CORRECTION ENERGY": -0.000628150337, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.000605639575, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -8260,9 +9444,34 @@ "MP3 CORRELATION ENERGY": -0.17091879, # dfocc "MP3 SINGLES ENERGY": 0.0, "MP3 SAME-SPIN CORRELATION ENERGY": -0.03533750, # dfocc + "REMP2 CORRELATION ENERGY": -0.172502759037, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.034552222422, # dfocc, tight "LCCD CORRELATION ENERGY": -0.17701192, # dfocc "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.03413070, # dfocc + "CCSD CORRELATION ENERGY": -0.17387519037716, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00384402655927, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00376419871586, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.001367410529, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.156184908805, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.035978726948, # dfocc, tight + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.001174113090, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.164041684333, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.035851868032, # dfocc, tight + "OMP3 REFERENCE CORRECTION ENERGY": 0.001024364167, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.171935686596, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.035751323781, # dfocc, tight + "OREMP2 REFERENCE CORRECTION ENERGY": 0.00111244830766, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.17360075617488, # dfocc, tight + "OLCCD REFERENCE CORRECTION ENERGY": 0.001111961826, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.178109192111, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.034472712167, # dfocc, tight + "OCCD REFERENCE CORRECTION ENERGY": 0.000987767517, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.173723374782, # dfocc, tight + "O(T) CORRECTION ENERGY": -0.003989459873, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.003889358031, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8298,9 +9507,34 @@ "MP3 CORRELATION ENERGY": -0.21084618, # dfocc "MP3 SINGLES ENERGY": 0.0, "MP3 SAME-SPIN CORRELATION ENERGY": -0.04130830, # dfocc + "REMP2 CORRELATION ENERGY": -0.212450972170, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.040612908150, # dfocc, tight "LCCD CORRELATION ENERGY": -0.21678706, # dfocc "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.04013515, # dfocc + "CCSD CORRELATION ENERGY": -0.21329730737718, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00516682217061, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00506455138393, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.001570622893, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.197065813141, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.042464346261, # dfocc, tight + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.001350861495, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.204519387255, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.042091026132, # dfocc, tight + "OMP3 REFERENCE CORRECTION ENERGY": 0.001177850332, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.212014665319, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.041748214104, # dfocc, tight + "OREMP2 REFERENCE CORRECTION ENERGY": 0.001287828667, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.213722428382, # dfocc, tight + "OLCCD REFERENCE CORRECTION ENERGY": 0.001285760689, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.218055380962, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.040516816950, # dfocc, tight + "OCCD REFERENCE CORRECTION ENERGY": 0.001155093018, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.213139214735, # dfocc, tight + "O(T) CORRECTION ENERGY": -0.005339052936, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.005215408128, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8324,6 +9558,24 @@ # dfocc findif-5 ae cd+cd [0.0, 0.0, 0.01359215, 0.0, 0.0, -0.01312116, 0.0, 0.01031541, -0.0002355, 0.0, -0.01031541, -0.0002355] ).reshape((-1, 3)), + "OMP2 REFERENCE CORRECTION ENERGY": -0.001128324491, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.061375267646, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.001971334332, # dfocc, tight + "OMP2.5 REFERENCE CORRECTION ENERGY": -0.000959016912, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.069194339558, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.002198888868, # dfocc, tight + "OMP3 REFERENCE CORRECTION ENERGY": -0.000746026622, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.077048846889, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.002426255644, # dfocc, tight + "OREMP2 REFERENCE CORRECTION ENERGY": -0.000462639536, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.080513747976, # dfocc, tight + "OLCCD REFERENCE CORRECTION ENERGY": -0.000039411002, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.086260687051, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.002448904007, # dfocc, tight + "OCCD REFERENCE CORRECTION ENERGY": -0.000357639780, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.083708259924, # dfocc, tight + "O(T) CORRECTION ENERGY": -0.000628150338, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.000605639576, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -8356,6 +9608,24 @@ -0.012794480501, ] ).reshape((-1, 3)), + "OMP2 REFERENCE CORRECTION ENERGY": -0.003046091958, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.160598409777, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.035978726618, # dfocc, tight + "OMP2.5 REFERENCE CORRECTION ENERGY": -0.003239390456, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.168455185305, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.035851867343, # dfocc, tight + "OMP3 REFERENCE CORRECTION ENERGY": -0.003389139644, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.176349187568, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.035751323194, # dfocc, tight + "OREMP2 REFERENCE CORRECTION ENERGY": -0.003301052810, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.178014257147, # dfocc, tight + "OLCCD REFERENCE CORRECTION ENERGY": -0.003301541633, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.182522693083, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.034472708888, # dfocc, tight + "OCCD REFERENCE CORRECTION ENERGY": -0.003425733446, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.178136875756, # dfocc, tight + "O(T) CORRECTION ENERGY": -0.003989459878, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.003889358035, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8388,6 +9658,24 @@ -0.006942026833, ] ).reshape((-1, 3)), + "OMP2 REFERENCE CORRECTION ENERGY": -0.003039111099, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.201675545798, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.042464346330, # dfocc, tight + "OMP2.5 REFERENCE CORRECTION ENERGY": -0.003258874587, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.209129119912, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.042091025938, # dfocc, tight + "OMP3 REFERENCE CORRECTION ENERGY": -0.003431885897, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.216624397975, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.041748214168, # dfocc, tight + "OREMP2 REFERENCE CORRECTION ENERGY": -0.003321905366, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.218332161038, # dfocc, tight + "OLCCD REFERENCE CORRECTION ENERGY": -0.003323981369, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.222665113625, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.040516826809, # dfocc, tight + "OCCD REFERENCE CORRECTION ENERGY": -0.003454639639, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.217748947404, # dfocc, tight + "O(T) CORRECTION ENERGY": -0.005339052938, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.005215408130, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8414,12 +9702,37 @@ ).reshape((-1, 3)), "MP3 CORRELATION ENERGY": -0.20453260, # dfocc "MP3 SINGLES ENERGY": 0.0, + "MP3 TOTAL GRADIENT": np.array( + # dfocc findif-5 fc cd+cd + [0.0, 0.0, -0.000588974421, 0.0, 0.0, 0.000588974421] + ).reshape((-1, 3)), + "REMP2 CORRELATION ENERGY": -0.206423120122, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.20795503, # dfocc "LCCD SINGLES ENERGY": 0.0000000000, - "CCSD CORRELATION ENERGY": -0.2068117080298787, + "LCCD TOTAL GRADIENT": np.array( + # dfocc findif-5 fc cd+cd + [0.0, 0.0, 0.002525704147, 0.0, 0.0, -0.002525704147] + ).reshape((-1, 3)), + "CCSD CORRELATION ENERGY": -0.20681170792808, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.04787083, - "(T) CORRECTION ENERGY": -0.0019204203743072874, + "(T) CORRECTION ENERGY": -0.00192042037371, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00194413458399, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.000702500011, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.202330761197, # dfocc, tight + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.000571428855, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.203698037577, # dfocc, tight + "OMP3 REFERENCE CORRECTION ENERGY": 0.000468982166, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.205112639670, # dfocc, tight + "OREMP2 REFERENCE CORRECTION ENERGY": 0.000554016472, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.207066289816, # dfocc, tight + "OLCCD REFERENCE CORRECTION ENERGY": 0.000553491444, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.208617145287, # dfocc, tight + "OCCD REFERENCE CORRECTION ENERGY": 0.000511777936, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.206827599221, # dfocc, tight + "O(T) CORRECTION ENERGY": -0.002043157128, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.002023030659, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -8455,12 +9768,29 @@ ).reshape((-1, 3)), "MP3 CORRELATION ENERGY": -0.22415794, # dfocc "MP3 SINGLES ENERGY": 0.0, + "REMP2 CORRELATION ENERGY": -0.227139386881, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.22961642, # dfocc "LCCD SINGLES ENERGY": 0.0000000000, - "CCSD CORRELATION ENERGY": -0.22717607, + "CCSD CORRELATION ENERGY": -0.22717606848165, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.04939986, - "(T) CORRECTION ENERGY": -0.00521248, + "(T) CORRECTION ENERGY": -0.00521247873234, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00520979601465, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.002351861704, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.221658768039, # dfocc, tight + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.001538083685, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.223336430535, # dfocc, tight + "OMP3 REFERENCE CORRECTION ENERGY": 0.000960343766, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.225227488953, # dfocc, tight + "OREMP2 REFERENCE CORRECTION ENERGY": 0.00128588799768, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.22849477192663, # dfocc, tight + "OLCCD REFERENCE CORRECTION ENERGY": 0.001194389384, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.230903883683, # dfocc, tight + "OCCD REFERENCE CORRECTION ENERGY": 0.001127721989, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.226990468428, # dfocc, tight + "O(T) CORRECTION ENERGY": -0.005543695574, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.005445988059, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8496,12 +9826,29 @@ ).reshape((-1, 3)), "MP3 CORRELATION ENERGY": -0.24747710, # dfocc "MP3 SINGLES ENERGY": 0.0, + "REMP2 CORRELATION ENERGY": -0.251016068140, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.25319315, # dfocc "LCCD SINGLES ENERGY": 0.0000000000, - "CCSD CORRELATION ENERGY": -0.25032939, + "CCSD CORRELATION ENERGY": -0.25032938698805, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.05405638, - "(T) CORRECTION ENERGY": -0.00709686, + "(T) CORRECTION ENERGY": -0.00709685911318, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00701825978933, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.002435969540, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.247516285552, # dfocc, tight + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.001628337567, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.247905627376, # dfocc, tight + "OMP3 REFERENCE CORRECTION ENERGY": 0.001042085727, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.248525576959, # dfocc, tight + "OREMP2 REFERENCE CORRECTION ENERGY": 0.001387317415, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.252381884524, # dfocc, tight + "OLCCD REFERENCE CORRECTION ENERGY": 0.001298302400, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.254480886451, # dfocc, tight + "OCCD REFERENCE CORRECTION ENERGY": 0.001226900919, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.250063908572, # dfocc, tight + "O(T) CORRECTION ENERGY": -0.007402343012, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.007289120982, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8557,6 +9904,9 @@ -0.000121632922, ] ).reshape((-1, 3)), + "REMP2 CORRELATION ENERGY": -0.077009033372, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.002190684009, # dfocc, tight "LCCD CORRELATION ENERGY": -0.08242726, # dfocc "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.00225350, # dfocc @@ -8576,6 +9926,28 @@ -0.000048867243, ] ).reshape((-1, 3)), + "CCSD CORRELATION ENERGY": -0.08116696345172, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00060403476990, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00058789584036, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.000393271089, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.058955062039, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.001822163929, # dfocc, tight + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.000564442101, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.066788204166, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.002049209044, # dfocc, tight + "OMP3 REFERENCE CORRECTION ENERGY": 0.000780607023, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.074661038269, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.002276029266, # dfocc, tight + "OREMP2 REFERENCE CORRECTION ENERGY": 0.001065407270, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.078143718483, # dfocc, tight + "OLCCD REFERENCE CORRECTION ENERGY": 0.001492355224, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.083912298766, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.002307760137, # dfocc, tight + "OCCD REFERENCE CORRECTION ENERGY": 0.001173585912, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.081366382141, # dfocc, tight + "O(T) CORRECTION ENERGY": -0.000608522852, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.000586642668, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -8611,9 +9983,34 @@ "MP3 CORRELATION ENERGY": -0.16863165, # dfocc "MP3 SINGLES ENERGY": 0.0, "MP3 SAME-SPIN CORRELATION ENERGY": -0.03464009, # dfocc + "REMP2 CORRELATION ENERGY": -0.170216188333, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.033852995535, # dfocc, tight "LCCD CORRELATION ENERGY": -0.17475747, # dfocc "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0334416820, # dfocc + "CCSD CORRELATION ENERGY": -0.17165311633501, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00381139581323, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00373214885816, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.001360881782, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.153818916860, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.035194310016, # dfocc, tight + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.001172035292, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.161781119255, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.035088275618, # dfocc, tight + "OMP3 REFERENCE CORRECTION ENERGY": 0.001026576887, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.169784888805, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.035012011899, # dfocc, tight + "OREMP2 REFERENCE CORRECTION ENERGY": 0.00111325834527, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.17144631168723, # dfocc, tight + "OLCCD REFERENCE CORRECTION ENERGY": 0.001113861889, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.176001256953, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.033743742943, # dfocc, tight + "OCCD REFERENCE CORRECTION ENERGY": 0.000988643093, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.171635485628, # dfocc, tight + "O(T) CORRECTION ENERGY": -0.003954325581, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.003854709089, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8649,9 +10046,34 @@ "MP3 CORRELATION ENERGY": -0.18575577, # dfocc "MP3 SINGLES ENERGY": 0.0, "MP3 SAME-SPIN CORRELATION ENERGY": -0.03792717, # dfocc + "REMP2 CORRELATION ENERGY": -0.187472566719, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.037236809266, # dfocc, tight "LCCD CORRELATION ENERGY": -0.19170174, # dfocc "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.03676422, # dfocc + "CCSD CORRELATION ENERGY": -0.18831657592466, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00498288386522, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00488265656152, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.001480341549, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.172676727210, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.039024778995, # dfocc, tight + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.001273007276, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.179776978593, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.038629873581, # dfocc, tight + "OMP3 REFERENCE CORRECTION ENERGY": 0.001112904383, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.186933561283, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.038275663827, # dfocc, tight + "OREMP2 REFERENCE CORRECTION ENERGY": 0.001217841569, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.188746049630, # dfocc, tight + "OLCCD REFERENCE CORRECTION ENERGY": 0.001218721333, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.192985744725, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.037047752001, # dfocc, tight + "OCCD REFERENCE CORRECTION ENERGY": 0.001091119790, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.188236874643, # dfocc, tight + "O(T) CORRECTION ENERGY": -0.005146215122, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.005026054902, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8688,6 +10110,24 @@ -0.00024246, ] ).reshape((-1, 3)), + "OMP2 REFERENCE CORRECTION ENERGY": -0.001130393431, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.060478725483, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.001822163952, # dfocc, tight + "OMP2.5 REFERENCE CORRECTION ENERGY": -0.000959218077, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.068311867609, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.002049209005, # dfocc, tight + "OMP3 REFERENCE CORRECTION ENERGY": -0.000743052999, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.076184701712, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.002276029277, # dfocc, tight + "OREMP2 REFERENCE CORRECTION ENERGY": -0.000458253707, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.079667381927, # dfocc, tight + "OLCCD REFERENCE CORRECTION ENERGY": -0.000031311396, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.085435962210, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.002307761175, # dfocc, tight + "OCCD REFERENCE CORRECTION ENERGY": -0.000350077551, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.082890045477, # dfocc, tight + "O(T) CORRECTION ENERGY": -0.000608522844, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.000586642661, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -8720,6 +10160,24 @@ -0.01318846179, ] ).reshape((-1, 3)), + "OMP2 REFERENCE CORRECTION ENERGY": -0.003052622179, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.158232417832, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.035194309944, # dfocc, tight + "OMP2.5 REFERENCE CORRECTION ENERGY": -0.003241471192, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.166194620227, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.035088275359, # dfocc, tight + "OMP3 REFERENCE CORRECTION ENERGY": -0.003386926686, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.174198389777, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.035012012647, # dfocc, tight + "OREMP2 REFERENCE CORRECTION ENERGY": -0.00330024259293, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.17585981265919, # dfocc, tight + "OLCCD REFERENCE CORRECTION ENERGY": -0.003299640039, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.180414757924, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.033743734902, # dfocc, tight + "OCCD REFERENCE CORRECTION ENERGY": -0.003424857817, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.176048986550, # dfocc, tight + "O(T) CORRECTION ENERGY": -0.003954325599, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.003854709106, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8752,6 +10210,24 @@ -0.007444881162, ] ).reshape((-1, 3)), + "OMP2 REFERENCE CORRECTION ENERGY": -0.003129397648, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.177286459867, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.039024777173, # dfocc, tight + "OMP2.5 REFERENCE CORRECTION ENERGY": -0.003336731502, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.184386711249, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.038629874099, # dfocc, tight + "OMP3 REFERENCE CORRECTION ENERGY": -0.003496834047, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.191543293940, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.038275664440, # dfocc, tight + "OREMP2 REFERENCE CORRECTION ENERGY": -0.003391896462, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.193355782287, # dfocc, tight + "OLCCD REFERENCE CORRECTION ENERGY": -0.003391009701, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.197595477381, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.037047749578, # dfocc, tight + "OCCD REFERENCE CORRECTION ENERGY": -0.003518612862, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.192846607336, # dfocc, tight + "O(T) CORRECTION ENERGY": -0.005146215124, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.005026054904, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8782,10 +10258,11 @@ "LCCD CORRELATION ENERGY": -0.2100441271, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD TOTAL GRADIENT": np.array([0.0, 0.0, 0.00218256974, 0.0, 0.0, -0.00218256974]).reshape((-1, 3)), - "CCSD CORRELATION ENERGY": -0.20887885, + "CCSD CORRELATION ENERGY": -0.20887887, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.04845784, - "(T) CORRECTION ENERGY": -0.00193844, + "(T) CORRECTION ENERGY": -0.00193844, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00196317, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -8809,10 +10286,11 @@ "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2320256729, # p4n "LCCD SINGLES ENERGY": 0.0000000000, - "CCSD CORRELATION ENERGY": -0.22954292, + "CCSD CORRELATION ENERGY": -0.22954292, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.05010092, - "(T) CORRECTION ENERGY": -0.00524386, + "(T) CORRECTION ENERGY": -0.00524386, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00524138, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8836,10 +10314,11 @@ "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2786865554, # p4n "LCCD SINGLES ENERGY": 0.0000000000, - "CCSD CORRELATION ENERGY": -0.27570087, + "CCSD CORRELATION ENERGY": -0.27570087, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.05800702, - "(T) CORRECTION ENERGY": -0.00726367, + "(T) CORRECTION ENERGY": -0.00726367, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00718150, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8865,6 +10344,10 @@ "LCCD CORRELATION ENERGY": -0.0835057932, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0024017496, # dfocc + "CCSD CORRELATION ENERGY": -0.08224146, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00062667, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00060983, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -8890,6 +10373,10 @@ "LCCD CORRELATION ENERGY": -0.1771099018, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0340807883, # dfocc + "CCSD CORRELATION ENERGY": -0.17396776, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00384848, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00376848, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8915,6 +10402,10 @@ "LCCD CORRELATION ENERGY": -0.2167832515, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0401303480, # dfocc + "CCSD CORRELATION ENERGY": -0.21329358, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00516657, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00506430, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9003,10 +10494,11 @@ "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2080964757, # p4n "LCCD SINGLES ENERGY": 0.0000000000, - "CCSD CORRELATION ENERGY": -0.20695033, + "CCSD CORRELATION ENERGY": -0.20695035, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.04775464, - "(T) CORRECTION ENERGY": -0.00192252, + "(T) CORRECTION ENERGY": -0.00192252, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00194627, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -9030,10 +10522,11 @@ "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2297520405, # p4n "LCCD SINGLES ENERGY": 0.0000000000, - "CCSD CORRELATION ENERGY": -0.22730558, + "CCSD CORRELATION ENERGY": -0.22730551, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.04932106, - "(T) CORRECTION ENERGY": -0.00521762, + "(T) CORRECTION ENERGY": -0.00521762, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00521484, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9057,10 +10550,11 @@ "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2531926943, # p4n "LCCD SINGLES ENERGY": 0.0000000000, - "CCSD CORRELATION ENERGY": -0.25032917, + "CCSD CORRELATION ENERGY": -0.25032917, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.05405189, - "(T) CORRECTION ENERGY": -0.00709658, + "(T) CORRECTION ENERGY": -0.00709658, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00701799, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9086,6 +10580,10 @@ "LCCD CORRELATION ENERGY": -0.0825023638, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0022546311, # dfocc + "CCSD CORRELATION ENERGY": -0.08123956, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00060452, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00058836, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -9111,6 +10609,10 @@ "LCCD CORRELATION ENERGY": -0.1748548876, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0333916888, # dfocc + "CCSD CORRELATION ENERGY": -0.17174515, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00381581, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00373640, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9136,6 +10638,10 @@ "LCCD CORRELATION ENERGY": -0.1917007514, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0367593319, # dfocc + "CCSD CORRELATION ENERGY": -0.18831566, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "(T) CORRECTION ENERGY": -0.00498264, # dfocc, tight + "A-(T) CORRECTION ENERGY": -0.00488241, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9230,23 +10736,61 @@ "MP3 CORRELATION ENERGY": -0.20656153, # dfocc "MP3 SINGLES ENERGY": 0.0, "MP3 TOTAL GRADIENT": np.array([0.0, 0.0, -0.000933466293, 0.0, 0.0, 0.000933466293]).reshape((-1, 3)), + "REMP2 CORRELATION ENERGY": -0.208504245426, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2100337333, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD TOTAL GRADIENT": np.array([0.0, 0.0, 0.002183232102, 0.0, 0.0, -0.002183232102]).reshape((-1, 3)), - "CCSD CORRELATION ENERGY": -0.20886884012911314, + "CCSD CORRELATION ENERGY": -0.20886881949604, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.04845491, - "CCSD TOTAL GRADIENT": np.array( + "CCSD TOTAL GRADIENT": np.array( # dfocc, tight [ 0.0, 0.0, - 0.001970675302, + 0.001970518943, 0.0, 0.0, - -0.001970675302, + -0.001970518943, ] ).reshape((-1, 3)), - "(T) CORRECTION ENERGY": -0.0019380186429220421, + "(T) CORRECTION ENERGY": -0.00193801686266, # dfocc, tight + "CCSD(T) TOTAL GRADIENT": np.array( # dfocc, tight + [0.0, 0.0, 0.003068357914, -0.0, -0.0, -0.003068357914] + ).reshape((-1, 3)), + "A-(T) CORRECTION ENERGY": -0.00196274645521, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.000705416559, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.204449284608, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [0.0, 0.000000000000, 0.004079891926, 0.0, -0.000000000000, -0.004079891926] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.000572277516, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.205719687105, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, tight + [0.0, 0.000000000000, 0.001995568826, 0.0, -0.000000000000, -0.001995568826] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": 0.000467850505, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.207017324163, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, tight + [0.0, 0.000000000000, -0.000022521780, 0.0, -0.000000000000, 0.000022521780] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": 0.000553781427, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.209041900252, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [0.0, 0.000000000000, 0.002809444261, 0.0, -0.000000000000, -0.002809444261] + ).reshape((-1, 3)), + "OLCCD REFERENCE CORRECTION ENERGY": 0.000552755815, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.210569944656, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, tight + [0.000000000000, 0.000000000000, 0.003371636637, -0.000000000000, -0.000000000000, -0.003371636637] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": 0.00051171478318, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.20877455867384, # dfocc, tight + "OCCD TOTAL GRADIENT": np.array( # dfocc, tight + [0.0, 0.0, 0.001829701353, 0.0, 0.0, -0.001829701353] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": -0.002064008068, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.002043954736, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -9285,28 +10829,126 @@ "MP3 TOTAL GRADIENT": np.array( [0.0, 0.0, 0.004009128141, 0.0, 0.002552803039, -0.00200456407, 0.0, -0.002552803039, -0.00200456407] ).reshape((-1, 3)), + "REMP2 CORRELATION ENERGY": -0.22954466014956, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2320149229, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD TOTAL GRADIENT": np.array( [0.0, 0.0, 0.008561006838, 0.0, 0.005236802973, -0.004280503419, 0.0, -0.005236802973, -0.004280503419] ).reshape((-1, 3)), - "CCSD CORRELATION ENERGY": -0.22953289, + "CCSD CORRELATION ENERGY": -0.22953288030956, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.05009877, - "CCSD TOTAL GRADIENT": np.array( + "CCSD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.0, + 0.007518713989, + 0.0, + 0.004612996204, + -0.003759356993, + 0.0, + -0.004612996204, + -0.003759356995, + ] + ).reshape((-1, 3)), + "(T) CORRECTION ENERGY": -0.00524345048605, # dfocc, tight + "CCSD(T) TOTAL GRADIENT": np.array( # dfocc, tight + [0.0, 0.0, 0.010200006450, -0.0, 0.00604923838, -0.005100003223, -0.0, -0.00604923838, -0.005100003226] + ).reshape((-1, 3)), + "A-(T) CORRECTION ENERGY": -0.00524100328791, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.002353213091, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.224108722336, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.012090520150, + 0.0, + 0.006792038487, + -0.006045260075, + 0.0, + -0.006792038487, + -0.006045260075, + ] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.001535554696, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.225687426127, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.008284981234, + 0.0, + 0.004775627693, + -0.004142490617, + 0.0, + -0.004775627693, + -0.004142490617, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": 0.000954089054, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.227460339651, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.004815233651, + 0.0, + 0.002952173310, + -0.002407616826, + 0.0, + -0.002952173310, + -0.002407616826, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": 0.001281722402, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.23079090375495, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, tight [ 0.0, + 0.000000000000, + 0.009108870642, 0.0, - 0.007518759967, + 0.005403366342, + -0.004554435321, 0.0, - 0.004613106602, - -0.003759379983, + -0.005403366342, + -0.004554435321, + ] + ).reshape((-1, 3)), + "OLCCD REFERENCE CORRECTION ENERGY": 0.001189314489, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.233173062606, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.000000000000, + -0.000000000000, + 0.009761700492, + -0.000000000000, + 0.005853403252, + -0.004880850246, + -0.000000000000, + -0.005853403251, + -0.004880850246, + ] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": 0.0011241002379, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.22924045334096, # dfocc, tight + "OCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ 0.0, - -0.004613106602, - -0.003759379983, + -0.000000000000, + 0.007259063497, + -0.0, + 0.004473960460, + -0.003629531749, + -0.0, + -0.004473960460, + -0.003629531749, ] ).reshape((-1, 3)), - "(T) CORRECTION ENERGY": -0.00524345, + "O(T) CORRECTION ENERGY": -0.005578769043, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.005480838164, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9345,18 +10987,116 @@ "MP3 TOTAL GRADIENT": np.array( [0.0, 0.0, -0.007037747646, 0.0, -0.004494031919, 0.003518873823, 0.0, 0.004494031919, 0.003518873823] ).reshape((-1, 3)), + "REMP2 CORRELATION ENERGY": -0.276419945808, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2786671617, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD TOTAL GRADIENT": np.array( [0.0, 0.0, -0.002344345036, 0.0, -0.001783728285, 0.001172172518, 0.0, 0.001783728285, 0.001172172518] ).reshape((-1, 3)), - "CCSD CORRELATION ENERGY": -0.27568236, + "CCSD CORRELATION ENERGY": -0.27568224252782, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.05800380, - "CCSD TOTAL GRADIENT": np.array( - [0.0, 0.0, -0.003408844165, 0.0, -0.002343169064, 0.001704422083, 0.0, 0.002343169064, 0.001704422083] + "CCSD TOTAL GRADIENT": np.array( # dfocc, tight + [0.0, 0.0, -0.003408923965, 0.0, -0.002343243985, 0.001704461980, 0.0, 0.002343243985, 0.001704461985] + ).reshape((-1, 3)), + "(T) CORRECTION ENERGY": -0.00726212675888, # dfocc, tight + "CCSD(T) TOTAL GRADIENT": np.array( # dfocc, tight + [0.0, 0.0, -0.000217412659, -0.0, -0.000742939442, 0.000108706327, 0.0, 0.000742939441, 0.000108706333] + ).reshape((-1, 3)), + "A-(T) CORRECTION ENERGY": -0.00718000875661, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.002514012770, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.272569214076, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.001818176662, + 0.0, + 0.000241592175, + -0.000909088331, + 0.0, + -0.000241592175, + -0.000909088331, + ] ).reshape((-1, 3)), - "(T) CORRECTION ENERGY": -0.00726213, + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.001691695489, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.273184743555, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + -0.002325903973, + 0.0, + -0.001998665869, + 0.001162951987, + 0.0, + 0.001998665869, + 0.001162951987, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": 0.001090223846, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.273992490969, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + -0.006182600264, + 0.0, + -0.004075383127, + 0.003091300132, + 0.0, + 0.004075383127, + 0.003091300132, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": 0.001444459285, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.277823416296, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + -0.001651592566, + 0.0, + -0.001517469318, + 0.000825796283, + 0.0, + 0.001517469318, + 0.000825796283, + ] + ).reshape((-1, 3)), + "OLCCD REFERENCE CORRECTION ENERGY": 0.001352291360, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.279981325469, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.000000000000, + -0.000000000000, + -0.001075340549, + -0.000000000000, + -0.001136934323, + 0.000537670274, + 0.000000000000, + 0.001136934323, + 0.000537670274, + ] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": 0.00127938819983, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.27539517277894, # dfocc, tight + "OCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + -0.003670656144, + -0.0, + -0.002477953103, + 0.001835328072, + 0.0, + 0.002477953103, + 0.001835328072, + ] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": -0.007571167323, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.007455996809, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9412,6 +11152,9 @@ -0.00011437482, ] ).reshape((-1, 3)), + "REMP2 CORRELATION ENERGY": -0.078090599375, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.002340709678, # dfocc, tight "LCCD CORRELATION ENERGY": -0.0835030877, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0024016379, # dfocc @@ -9431,6 +11174,156 @@ -0.00004272599, ] ).reshape((-1, 3)), + "CCSD CORRELATION ENERGY": -0.08223900985527, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "CCSD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.0, + 0.0, + 0.005201169988, + 0.0, + -0.0, + -0.005060084065, + -0.0, + 0.014882201275, + -0.000070542962, + 0.0, + -0.014882201275, + -0.000070542961, + ] + ).reshape((-1, 3)), + "(T) CORRECTION ENERGY": -0.00062655599464, # dfocc, tight + "CCSD(T) TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.0, + 0.0, + 0.004689654727, + 0.0, + -0.0, + -0.004631718438, + -0.0, + 0.014962374742, + -0.000028968145, + 0.0, + -0.014962374742, + -0.000028968144, + ] + ).reshape((-1, 3)), + "A-(T) CORRECTION ENERGY": -0.00060971952519, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.000396459592, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.059832149673, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.001972801620, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.012031476427, + 0.0, + -0.000000000000, + -0.011634888026, + 0.0, + 0.010540730273, + -0.000198294201, + 0.0, + -0.010540730274, + -0.000198294201, + ] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.000566397552, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.067689046439, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.002200309774, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.010263706524, + 0.0, + -0.000000000000, + -0.009982176653, + 0.0, + 0.011813660618, + -0.000140764936, + 0.0, + -0.011813660618, + -0.000140764936, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": 0.000780187024, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.075581499723, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.002427625806, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.008448066470, + 0.0, + -0.000000000000, + -0.008281866938, + 0.0, + 0.013097326629, + -0.000083099766, + 0.0, + -0.013097326629, + -0.000083099766, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": 0.001063189693, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.079048591655, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.005890513253, + 0.0, + -0.000000000000, + -0.005780178036, + 0.0, + 0.014386023476, + -0.000055167609, + 0.0, + -0.014386023476, + -0.000055167609, + ] + ).reshape((-1, 3)), + "OLCCD REFERENCE CORRECTION ENERGY": 0.001486131044, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.084811453110, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.002450103204, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.000000000000, + 0.000000000000, + 0.002942322545, + 0.000000000000, + -0.000000000000, + -0.002924986204, + -0.000000000000, + 0.015750409537, + -0.000008668171, + 0.000000000000, + -0.015750409537, + -0.000008668171, + ] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": 0.00116757931849, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.08225497590846, # dfocc, tight + "OCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.0, + 0.0, + 0.005192742269, + 0.0, + -0.0, + -0.005046526613, + -0.0, + 0.014877327584, + -0.000073107828, + 0.0, + -0.014877327584, + -0.000073107828, + ] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": -0.000628655467, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.000606118093, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -9470,57 +11363,285 @@ "MP3 TOTAL GRADIENT": np.array( [0.0, 0.0, 0.027082665714, 0.0, 0.014406579724, -0.013541332857, 0.0, -0.014406579724, -0.013541332857] ).reshape((-1, 3)), + "REMP2 CORRELATION ENERGY": -0.17256998862940, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.03451443433327, # dfocc, tight "LCCD CORRELATION ENERGY": -0.1770997033, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0340788149, # dfocc "LCCD TOTAL GRADIENT": np.array( [0.0, 0.0, 0.030686886723, 0.0, 0.016619966665, -0.015343443362, 0.0, -0.016619966665, -0.015343443362] ).reshape((-1, 3)), - # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), - # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), - }, - }, - { - "meta": { - "system": "nh2", - "basis": "cfour-qz2p", - "scf_type": "df", - "reference": "uhf", - "fcae": "ae", - "corl_type": "df", - }, - "data": { - "HF TOTAL ENERGY": _scf_nh2_qz2p_df_uhf, - "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_df_uhf, - "HF TOTAL HESSIAN": _hess_scf_nh2_qz2p_df_uhf, - "MP2 CORRELATION ENERGY": -0.19550726, - "MP2 SINGLES ENERGY": 0.0, - "MP2 SAME-SPIN CORRELATION ENERGY": -0.04161470, - "MP2 TOTAL GRADIENT": np.array( - [ # dfmp2 findif-5 ae df+df + "CCSD CORRELATION ENERGY": -0.17395818499234, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "CCSD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.0, 0.0, + 0.029266386707, 0.0, - 0.013708831104, + 0.015807793582, + -0.014633193357, + -0.0, + -0.015807793582, + -0.014633193351, + ] + ).reshape((-1, 3)), + "(T) CORRECTION ENERGY": -0.00384810072338, # dfocc, tight + "CCSD(T) TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.0, 0.0, - 0.005340400162, - -0.006854415552, + 0.031148775451, 0.0, - -0.005340400162, - -0.006854415552, + 0.016805034066, + -0.015574387726, + -0.0, + -0.016805034066, + -0.015574387725, ] ).reshape((-1, 3)), - "MP3 CORRELATION ENERGY": -0.21083057, # dfocc - "MP3 SINGLES ENERGY": 0.0, - "MP3 SAME-SPIN CORRELATION ENERGY": -0.04130147, # dfocc - "MP3 TOTAL GRADIENT": np.array( - [0.0, 0.0, 0.014412459072, 0.0, 0.005610368822, -0.007206229536, 0.0, -0.005610368822, -0.007206229536] - ).reshape((-1, 3)), + "A-(T) CORRECTION ENERGY": -0.00376812221828, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.001367832301, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.156173452626, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.036004901480, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.026914388853, + 0.0, + 0.014240311996, + -0.013457194426, + 0.0, + -0.014240311996, + -0.013457194426, + ] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.001174470264, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.164063461670, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.035847923992, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.027483211370, + 0.0, + 0.014576999156, + -0.013741605685, + 0.0, + -0.014576999156, + -0.013741605685, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": 0.001024687110, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.171990731878, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.035717311998, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.028112148199, + 0.0, + 0.014949633980, + -0.014056074099, + 0.0, + -0.014949633980, + -0.014056074099, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": 0.0011125246764, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.17366812020990, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, tight) + [ + 0.0, + -0.000000000000, + 0.030213597936, + 0.0, + 0.016231443797, + -0.015106798968, + 0.0, + -0.016231443797, + -0.015106798968, + ] + ).reshape((-1, 3)), + "OLCCD REFERENCE CORRECTION ENERGY": 0.001111851483, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.178196933112, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.034422402711, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.000000000000, + -0.000000000000, + 0.031864432517, + 0.000000000000, + 0.017258987132, + -0.015932216258, + -0.000000000000, + -0.017258987132, + -0.015932216258, + ] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": 0.00098766230788, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.17380639841079, # dfocc, tight + "OCCD TOTAL GRADIENT": np.array( # dfocc, tight + [-0.0, -0.0, 0.029147626743, 0.0, 0.01574493194, -0.014573813372, -0.0, -0.01574493194, -0.014573813372] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": -0.003993549226, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.003893263740, # dfocc, tight + # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), + # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), + }, + }, + { + "meta": { + "system": "nh2", + "basis": "cfour-qz2p", + "scf_type": "df", + "reference": "uhf", + "fcae": "ae", + "corl_type": "df", + }, + "data": { + "HF TOTAL ENERGY": _scf_nh2_qz2p_df_uhf, + "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_df_uhf, + "HF TOTAL HESSIAN": _hess_scf_nh2_qz2p_df_uhf, + "MP2 CORRELATION ENERGY": -0.19550726, + "MP2 SINGLES ENERGY": 0.0, + "MP2 SAME-SPIN CORRELATION ENERGY": -0.04161470, + "MP2 TOTAL GRADIENT": np.array( + [ # dfmp2 findif-5 ae df+df + 0.0, + 0.0, + 0.013708831104, + 0.0, + 0.005340400162, + -0.006854415552, + 0.0, + -0.005340400162, + -0.006854415552, + ] + ).reshape((-1, 3)), + "MP3 CORRELATION ENERGY": -0.21083057, # dfocc + "MP3 SINGLES ENERGY": 0.0, + "MP3 SAME-SPIN CORRELATION ENERGY": -0.04130147, # dfocc + "MP3 TOTAL GRADIENT": np.array( + [0.0, 0.0, 0.014412459072, 0.0, 0.005610368822, -0.007206229536, 0.0, -0.005610368822, -0.007206229536] + ).reshape((-1, 3)), + "REMP2 CORRELATION ENERGY": -0.212434650458, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.040606132872, # dfocc, tight "LCCD CORRELATION ENERGY": -0.2167706529, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0401283617, # dfocc "LCCD TOTAL GRADIENT": np.array( [0.0, 0.0, 0.018122428755, 0.0, 0.007810952273, -0.009061214377, 0.0, -0.007810952273, -0.009061214377] ).reshape((-1, 3)), + "CCSD CORRELATION ENERGY": -0.21328159274710, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "CCSD TOTAL GRADIENT": np.array( # dfocc, tight + [0.0, -0.0, 0.016818391166, -0.0, 0.0071380193, -0.008409195584, 0.0, -0.0071380193, -0.008409195582] + ).reshape((-1, 3)), + "(T) CORRECTION ENERGY": -0.00516563729772, # dfocc, tight + "CCSD(T) TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.0, + 0.019018581448, + -0.0, + 0.008236968052, + -0.009509290726, + 0.0, + -0.008236968052, + -0.009509290722, + ] + ).reshape((-1, 3)), + "A-(T) CORRECTION ENERGY": -0.00506341197521, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.001570633341, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.197048695120, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.042457672915, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.015291382216, + 0.0, + 0.006145115573, + -0.007645691108, + 0.0, + -0.006145115573, + -0.007645691108, + ] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.001350847967, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.204503012944, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.042084276114, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.015388626332, + 0.0, + 0.006150433332, + -0.007694313166, + 0.0, + -0.006150433332, + -0.007694313166, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": 0.001177820960, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.211999043568, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.041741379825, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.015546142750, + 0.0, + 0.006191167357, + -0.007773071375, + 0.0, + -0.006191167357, + -0.007773071375, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": 0.001287786460, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.213706080780, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.017877890596, + 0.0, + 0.007580722221, + -0.008938945298, + 0.0, + -0.007580722221, + -0.008938945298, + ] + ).reshape((-1, 3)), + "OLCCD REFERENCE CORRECTION ENERGY": 0.001285702841, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.218038927594, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.040510034508, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.000000000000, + -0.000000000000, + 0.019448090911, + -0.000000000000, + 0.008509858260, + -0.009724045456, + 0.000000000000, + -0.008509858260, + -0.009724045456, + ] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": 0.00115506325268, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.21312358096054, # dfocc, tight + "OCCD TOTAL GRADIENT": np.array( # dfocc, tight + [0.0, 0.0, 0.016675154934, -0.0, 0.007064234315, -0.008337577467, 0.0, -0.007064234315, -0.008337577467] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": -0.005337854371, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.005214252989, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9559,6 +11680,120 @@ ).reshape((-1, 3)), "LCCD CORRELATION ENERGY": -0.0834776542, # p4n "LCCD TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), + "OMP2 REFERENCE CORRECTION ENERGY": -0.001127578413, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.061356186762, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.001972801188, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.012031487574, + 0.0, + -0.000000000000, + -0.011634881724, + 0.0, + 0.010540719393, + -0.000198302925, + 0.0, + -0.010540719393, + -0.000198302925, + ] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": -0.000957639989, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.069213083529, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.002200309067, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.010263733632, + 0.0, + -0.000000000000, + -0.009982179290, + 0.0, + 0.011813639779, + -0.000140777171, + 0.0, + -0.011813639779, + -0.000140777171, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": -0.000743849641, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.077105536812, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.002427625679, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.008448077204, + 0.0, + -0.000000000000, + -0.008281875978, + 0.0, + 0.013097326563, + -0.000083100613, + 0.0, + -0.013097326563, + -0.000083100613, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": -0.000460845361, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.080572628744, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.005890487280, + 0.0, + -0.000000000000, + -0.005780144920, + 0.0, + 0.014386015714, + -0.000055171180, + 0.0, + -0.014386015714, + -0.000055171180, + ] + ).reshape((-1, 3)), + "OLCCD REFERENCE CORRECTION ENERGY": -0.000037911160, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.086335490199, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.002450103939, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.000000000000, + 0.000000000000, + 0.002942353924, + 0.000000000000, + -0.000000000000, + -0.002925017923, + -0.000000000000, + 0.015750403382, + -0.000008668000, + 0.000000000000, + -0.015750403382, + -0.000008668000, + ] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": -0.00035645775738, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.08377901300913, # dfocc, tight + "OCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.0, + 0.000000000000, + 0.005192742183, + 0.0, + -0.000000000000, + -0.005046526527, + -0.0, + 0.014877327583, + -0.000073107828, + 0.0, + -0.014877327583, + -0.000073107828, + ] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": -0.000628655467, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.000606118094, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -9593,6 +11828,102 @@ ] ).reshape((-1, 3)), "LCCD CORRELATION ENERGY": -0.1792603912, # p4n + "OMP2 REFERENCE CORRECTION ENERGY": -0.003046129441, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.160587412835, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.036004901152, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.026914381459, + 0.0, + 0.014240313354, + -0.013457190729, + 0.0, + -0.014240313354, + -0.013457190729, + ] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": -0.003239492526, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.168477421879, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.035847923306, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.027483206969, + 0.0, + 0.014577000408, + -0.013741603485, + 0.0, + -0.014577000408, + -0.013741603485, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": -0.003389275946, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.176404692086, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.035717311411, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.028112143061, + 0.0, + 0.014949636932, + -0.014056071530, + 0.0, + -0.014949636932, + -0.014056071530, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": -0.003301435451, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.178082080418, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.030213608364, + 0.0, + 0.016231443474, + -0.015106804182, + 0.0, + -0.016231443474, + -0.015106804182, + ] + ).reshape((-1, 3)), + "OLCCD REFERENCE CORRECTION ENERGY": -0.003302111181, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.182610893321, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.034422399491, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.000000000000, + -0.000000000000, + 0.031864462561, + 0.000000000000, + 0.017259000991, + -0.015932231281, + -0.000000000000, + -0.017259000990, + -0.015932231281, + ] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": -0.00342629789193, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.17822035862112, # dfocc, tight + "OCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.0, + -0.000000000000, + 0.029147627070, + 0.0, + 0.015744932006, + -0.014573813535, + -0.0, + -0.015744932006, + -0.014573813535, + ] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": -0.003993549230, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.003893263743, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9627,6 +11958,102 @@ ] ).reshape((-1, 3)), "LCCD CORRELATION ENERGY": -0.2190866990, # p4n + "OMP2 REFERENCE CORRECTION ENERGY": -0.003039409981, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.201658737065, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.042457672983, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.015291380391, + 0.0, + 0.006145126895, + -0.007645690196, + 0.0, + -0.006145126895, + -0.007645690196, + ] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": -0.003259197444, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.209113054889, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.042084275918, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.015388624199, + 0.0, + 0.006150440601, + -0.007694312099, + 0.0, + -0.006150440601, + -0.007694312099, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": -0.003432224601, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.216609085513, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.041741379888, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.015546139127, + 0.0, + 0.006191172928, + -0.007773069564, + 0.0, + -0.006191172928, + -0.007773069564, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": -0.003322256873, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.218316122726, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.017877876813, + 0.0, + 0.007580722265, + -0.008938938407, + 0.0, + -0.007580722265, + -0.008938938407, + ] + ).reshape((-1, 3)), + "OLCCD REFERENCE CORRECTION ENERGY": -0.003324348494, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.222648969545, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.040510044397, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.000000000000, + -0.000000000000, + 0.019447884570, + -0.000000000000, + 0.008509802850, + -0.009723942285, + 0.000000000000, + -0.008509802849, + -0.009723942285, + ] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": -0.00345497869314, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.21773362291808, # dfocc, tight + "OCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.016675155033, + -0.0, + 0.007064234369, + -0.008337577516, + 0.0, + -0.007064234369, + -0.008337577516, + ] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": -0.005337854373, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.005214252991, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9661,23 +12088,61 @@ "MP3 CORRELATION ENERGY": -0.20461763, # dfocc "MP3 SINGLES ENERGY": 0.0, "MP3 TOTAL GRADIENT": np.array([0.0, 0.0, -0.000595617648, 0.0, 0.0, 0.000595617648]).reshape((-1, 3)), + "REMP2 CORRELATION ENERGY": -0.206525739571, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2080860831, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD TOTAL GRADIENT": np.array([0.0, 0.0, 0.002514968877, 0.0, 0.0, -0.002514968877]).reshape((-1, 3)), - "CCSD CORRELATION ENERGY": -0.20694032546082639, + "CCSD CORRELATION ENERGY": -0.20694030442285, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.04775171, - "CCSD TOTAL GRADIENT": np.array( + "CCSD TOTAL GRADIENT": np.array( # dfocc, tight [ 0.0, 0.0, - 0.002316563628, + 0.002316407407, 0.0, 0.0, - -0.002316563628, + -0.002316407407, ] ).reshape((-1, 3)), - "(T) CORRECTION ENERGY": -0.001922093564526723, + "(T) CORRECTION ENERGY": -0.00192209183545, # dfocc, tight + "CCSD(T) TOTAL GRADIENT": np.array( # dfocc, tight + [0.0, 0.0, 0.003412477814, -0.0, -0.0, -0.003412477814] + ).reshape((-1, 3)), + "A-(T) CORRECTION ENERGY": -0.00194585245550, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.000703072086, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.202322737562, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [0.0, 0.000000000000, 0.004462211239, 0.0, -0.000000000000, -0.004462211239] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.000572012280, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.203736894925, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, tight + [0.0, 0.000000000000, 0.002400349139, 0.0, -0.000000000000, -0.002400349139] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": 0.000469635507, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.205198445453, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, tight + [0.0, 0.000000000000, 0.000413292087, 0.0, -0.000000000000, -0.000413292087] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": 0.000554531047, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.207169559461, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [0.0, 0.000000000000, 0.003224769580, 0.0, -0.000000000000, -0.003224769580] + ).reshape((-1, 3)), + "OLCCD REFERENCE CORRECTION ENERGY": 0.000553992712, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.208748872411, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, tight + [0.000000000000, 0.000000000000, 0.003792898685, -0.000000000000, -0.000000000000, -0.003792898685] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": 0.00051222526754, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.20695630522582, # dfocc, tight + "OCCD TOTAL GRADIENT": np.array( # dfocc, tight + [0.0, 0.0, 0.002245645626, -0.0, -0.0, -0.002245645626] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": -0.002045023614, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.002024842553, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -9716,28 +12181,136 @@ "MP3 TOTAL GRADIENT": np.array( [0.0, 0.0, 0.004605219936, 0.0, 0.002923029606, -0.002302609968, 0.0, -0.002923029606, -0.002302609968] ).reshape((-1, 3)), + "REMP2 CORRELATION ENERGY": -0.22723769214209, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2297412879, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD TOTAL GRADIENT": np.array( [0.0, 0.0, 0.009150916979, 0.0, 0.005603501036, -0.00457545849, 0.0, -0.005603501036, -0.00457545849] ).reshape((-1, 3)), - "CCSD CORRELATION ENERGY": -0.22729554, + "CCSD CORRELATION ENERGY": -0.22729553766998, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.04931891, - "CCSD TOTAL GRADIENT": np.array( + "CCSD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.0, + 0.008124306221, + 0.0, + 0.004987568157, + -0.004062153110, + 0.0, + -0.004987568157, + -0.004062153111, + ] + ).reshape((-1, 3)), + "(T) CORRECTION ENERGY": -0.00521721307613, # dfocc, tight + "CCSD(T) TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.0, + 0.010801208563, + -0.0, + 0.006421774051, + -0.005400604280, + -0.0, + -0.006421774051, + -0.005400604283, + ] + ).reshape((-1, 3)), + "A-(T) CORRECTION ENERGY": -0.00521446434812, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.002352666762, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.221650942141, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.012771605048, + 0.0, + 0.007190306206, + -0.006385802524, + 0.0, + -0.007190306205, + -0.006385802524, + ] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.001538577646, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.223375325491, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.008996184043, + 0.0, + 0.005183828520, + -0.004498092021, + 0.0, + -0.005183828519, + -0.004498092021, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": 0.000960712694, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.225313300040, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.005564092786, + 0.0, + 0.003375822885, + -0.002782046393, + 0.0, + -0.003375822885, + -0.002782046393, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": 0.001285806012, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.228593144538, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, tight [ 0.0, + 0.000000000000, + 0.009830485254, 0.0, - 0.008124347934, + 0.005814222254, + -0.004915242627, 0.0, - 0.004987676555, - -0.004062173967, + -0.005814222254, + -0.004915242627, + ] + ).reshape((-1, 3)), + "OLCCD REFERENCE CORRECTION ENERGY": 0.001194079264, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.231028592985, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.000000000000, + 0.000000000000, + 0.010488609074, + -0.000000000000, + 0.006266448803, + -0.005244304537, + -0.000000000000, + -0.006266448803, + -0.005244304537, + ] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": 0.00112736114914, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.22711013815896, # dfocc, tight + "OCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ 0.0, - -0.004987676555, - -0.004062173967, + -0.000000000000, + 0.007977310114, + -0.0, + 0.004884098446, + -0.003988655057, + -0.0, + -0.004884098446, + -0.003988655057, ] ).reshape((-1, 3)), - "(T) CORRECTION ENERGY": -0.00521721, + "O(T) CORRECTION ENERGY": -0.005548457534, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.005450541943, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9776,28 +12349,126 @@ "MP3 TOTAL GRADIENT": np.array( [0.0, 0.0, -0.006198368687, 0.0, -0.004115138427, 0.003099184344, 0.0, 0.004115138427, 0.003099184344] ).reshape((-1, 3)), + "REMP2 CORRELATION ENERGY": -0.251000783874, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2531777549, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD TOTAL GRADIENT": np.array( [0.0, 0.0, -0.001506644114, 0.0, -0.001400658245, 0.000753322057, 0.0, 0.001400658245, 0.000753322057] ).reshape((-1, 3)), - "CCSD CORRELATION ENERGY": -0.25031508, + "CCSD CORRELATION ENERGY": -0.25031496729288, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.05404876, - "CCSD TOTAL GRADIENT": np.array( + "CCSD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.0, + -0.002520998723, + 0.0, + -0.001932209248, + 0.001260499359, + 0.0, + 0.001932209248, + 0.001260499363, + ] + ).reshape((-1, 3)), + "(T) CORRECTION ENERGY": -0.00709505459495, # dfocc, tight + "CCSD(T) TOTAL GRADIENT": np.array( # dfocc, tight + [0.0, 0.0, 0.000617506530, -0.0, -0.000361314051, -0.000308753267, 0.0, 0.000361314051, -0.000308753262] + ).reshape((-1, 3)), + "A-(T) CORRECTION ENERGY": -0.00701650721029, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.002436225037, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.247501148905, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.002625578291, + 0.0, + 0.000602919468, + -0.001312789146, + 0.0, + -0.000602919468, + -0.001312789146, + ] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.001628506731, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.247890696918, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + -0.001471303306, + 0.0, + -0.001622363348, + 0.000735651653, + 0.0, + 0.001622363348, + 0.000735651653, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": 0.001042188755, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.248510869843, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, tight [ 0.0, + -0.000000000000, + -0.005274771244, + 0.0, + -0.003679381392, + 0.002637385622, + 0.0, + 0.003679381392, + 0.002637385622, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": 0.001387432536, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.252366737687, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ 0.0, - -0.002520920562, + 0.000000000000, + -0.000767533552, 0.0, - -0.001932133533, - 0.001260460281, + -0.001128632785, + 0.000383766776, 0.0, - 0.001932133533, - 0.001260460281, + 0.001128632785, + 0.000383766776, + ] + ).reshape((-1, 3)), + "OLCCD REFERENCE CORRECTION ENERGY": 0.001298398813, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.254465606264, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.000000000000, + -0.000000000000, + -0.000178270779, + -0.000000000000, + -0.000741462346, + 0.000089135390, + 0.000000000000, + 0.000741462346, + 0.000089135390, ] ).reshape((-1, 3)), - "(T) CORRECTION ENERGY": -0.00709505, + "OCCD REFERENCE CORRECTION ENERGY": 0.00122701106154, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.25004962087804, # dfocc, tight + "OCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + -0.002738846535, + -0.0, + -0.002056141369, + 0.001369423268, + 0.0, + 0.002056141369, + 0.001369423268, + ] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": -0.007400543965, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.007287376322, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9853,6 +12524,9 @@ -0.000120861314, ] ).reshape((-1, 3)), + "REMP2 CORRELATION ENERGY": -0.077065229797, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.002191757201, # dfocc, tight "LCCD CORRELATION ENERGY": -0.0824996438, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0022545103, # dfocc @@ -9872,6 +12546,156 @@ -0.000048563431, ] ).reshape((-1, 3)), + "CCSD CORRELATION ENERGY": -0.08123709133288, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "CCSD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.0, + 0.0, + 0.004955877488, + 0.0, + -0.0, + -0.004802960939, + -0.0, + 0.014879065297, + -0.000076458275, + 0.0, + -0.014879065297, + -0.000076458275, + ] + ).reshape((-1, 3)), + "(T) CORRECTION ENERGY": -0.00060440612636, # dfocc, tight + "CCSD(T) TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.0, + 0.0, + 0.004453849339, + 0.0, + -0.0, + -0.004383447765, + -0.0, + 0.014958703713, + -0.000035200787, + 0.0, + -0.014958703713, + -0.000035200787, + ] + ).reshape((-1, 3)), + "A-(T) CORRECTION ENERGY": -0.00058824527447, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.000394385396, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.058935159355, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.001823537679, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.011816043382, + 0.0, + -0.000000000000, + -0.011405170159, + 0.0, + 0.010534044966, + -0.000205436611, + 0.0, + -0.010534044966, + -0.000205436611, + ] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.000566186305, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.066806131554, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.002050540370, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.010039510728, + 0.0, + -0.000000000000, + -0.009744203205, + 0.0, + 0.011807411335, + -0.000147653762, + 0.0, + -0.011807411335, + -0.000147653762, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": 0.000783155015, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.074716931449, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.002277314389, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.008212538414, + 0.0, + -0.000000000000, + -0.008033077982, + 0.0, + 0.013091494156, + -0.000089730216, + 0.0, + -0.013091494156, + -0.000089730216, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": 0.001067566021, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.078201861999, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.005652301943, + 0.0, + -0.000000000000, + -0.005529627660, + 0.0, + 0.014380946092, + -0.000061337141, + 0.0, + -0.014380946092, + -0.000061337141, + ] + ).reshape((-1, 3)), + "OLCCD REFERENCE CORRECTION ENERGY": 0.001494223667, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.083986395282, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.002308873939, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.000000000000, + 0.000000000000, + 0.002693251383, + 0.000000000000, + -0.000000000000, + -0.002664270590, + -0.000000000000, + 0.015745905068, + -0.000014490396, + 0.000000000000, + -0.015745905068, + -0.000014490396, + ] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": 0.00117513618887, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.08143642271488, # dfocc, tight + "OCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.0, + 0.000000000000, + 0.004941329452, + 0.0, + -0.000000000000, + -0.004783766728, + -0.0, + 0.014873123435, + -0.000078781362, + 0.0, + -0.014873123435, + -0.000078781362, + ] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": -0.000609013952, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.000587107823, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -9896,27 +12720,156 @@ [ # dfmp2 findif-5 fc df+df 0.0, 0.0, - 0.026264866471, + 0.026264866471, + 0.0, + 0.013987430104, + -0.013132433236, + 0.0, + -0.013987430104, + -0.013132433236, + ] + ).reshape((-1, 3)), + "MP3 CORRELATION ENERGY": -0.16868589, # dfocc + "MP3 SINGLES ENERGY": 0.0, + "MP3 SAME-SPIN CORRELATION ENERGY": -0.03460509, # dfocc + "MP3 TOTAL GRADIENT": np.array( + [0.0, 0.0, 0.027853586058, 0.0, 0.014898421791, -0.013926793029, 0.0, -0.014898421791, -0.013926793029] + ).reshape((-1, 3)), + "REMP2 CORRELATION ENERGY": -0.17028287893561, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.03381515362353, # dfocc, tight + "LCCD CORRELATION ENERGY": -0.1748446809, # p4n + "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SAME-SPIN CORRELATION ENERGY": -0.0333897039, # dfocc + "LCCD TOTAL GRADIENT": np.array( + [0.0, 0.0, 0.031455324295, 0.0, 0.017108389967, -0.015727662148, 0.0, -0.017108389967, -0.015727662148] + ).reshape((-1, 3)), + "CCSD CORRELATION ENERGY": -0.17173557387375, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "CCSD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.0, + 0.0, + 0.030043575132, + 0.0, + 0.016300990267, + -0.015021787567, + -0.0, + -0.016300990267, + -0.015021787565, + ] + ).reshape((-1, 3)), + "(T) CORRECTION ENERGY": -0.00381543842966, # dfocc, tight + "CCSD(T) TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.0, + 0.0, + 0.031923074308, + 0.0, + 0.017296807836, + -0.015961537154, + -0.0, + -0.017296807836, + -0.015961537154, + ] + ).reshape((-1, 3)), + "A-(T) CORRECTION ENERGY": -0.00373604126252, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.001361296352, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.153806958505, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.035220509485, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.027773187697, 0.0, - 0.013987430104, - -0.013132433236, + 0.014760469702, + -0.013886593849, 0.0, - -0.013987430104, - -0.013132433236, + -0.014760469702, + -0.013886593849, ] ).reshape((-1, 3)), - "MP3 CORRELATION ENERGY": -0.16868589, # dfocc - "MP3 SINGLES ENERGY": 0.0, - "MP3 SAME-SPIN CORRELATION ENERGY": -0.03460509, # dfocc - "MP3 TOTAL GRADIENT": np.array( - [0.0, 0.0, 0.027853586058, 0.0, 0.014898421791, -0.013926793029, 0.0, -0.014898421791, -0.013926793029] + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.001172388039, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.161802412521, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.035084385482, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.028357272969, + 0.0, + 0.015100442421, + -0.014178636485, + 0.0, + -0.015100442421, + -0.014178636485, + ] ).reshape((-1, 3)), - "LCCD CORRELATION ENERGY": -0.1748446809, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, - "LCCD SAME-SPIN CORRELATION ENERGY": -0.0333897039, # dfocc - "LCCD TOTAL GRADIENT": np.array( - [0.0, 0.0, 0.031455324295, 0.0, 0.017108389967, -0.015727662148, 0.0, -0.017108389967, -0.015727662148] + "OMP3 REFERENCE CORRECTION ENERGY": 0.001026896343, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.169839459643, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.034978089725, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.029002023504, + 0.0, + 0.015477270320, + -0.014501011752, + 0.0, + -0.015477270319, + -0.014501011752, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": 0.001113332083, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.171513122196, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.031096217899, + 0.0, + 0.016756071833, + -0.015548108949, + 0.0, + -0.016756071832, + -0.015548108949, + ] + ).reshape((-1, 3)), + "OLCCD REFERENCE CORRECTION ENERGY": 0.001113749802, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.176088417240, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.033693410677, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.000000000000, + -0.000000000000, + 0.032749728621, + 0.000000000000, + 0.017783947932, + -0.016374864311, + -0.000000000000, + -0.017783947932, + -0.016374864310, + ] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": 0.00098853594635, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.17171797869288, # dfocc, tight + "OCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.0, + -0.000000000000, + 0.030027361324, + 0.0, + 0.016268352543, + -0.015013680662, + -0.0, + -0.016268352543, + -0.015013680662, + ] ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": -0.003958389693, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.003858590576, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9956,12 +12909,141 @@ "MP3 TOTAL GRADIENT": np.array( [0.0, 0.0, 0.015407701186, 0.0, 0.006091123422, -0.007703850593, 0.0, -0.006091123422, -0.007703850593] ).reshape((-1, 3)), + "REMP2 CORRELATION ENERGY": -0.187461784316, # dfocc, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.037230047131, # dfocc, tight "LCCD CORRELATION ENERGY": -0.1916908596, # p4n "LCCD SINGLES ENERGY": 0.0000000000, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0367574293, "LCCD TOTAL GRADIENT": np.array( [0.0, 0.0, 0.019127907852, 0.0, 0.00829827557, -0.009563953926, 0.0, -0.00829827557, -0.009563953926] ).reshape((-1, 3)), + "CCSD CORRELATION ENERGY": -0.18830636267506, # dfocc, tight + "CCSD SINGLES ENERGY": 0.0, + "CCSD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.0, + 0.017859476803, + -0.0, + 0.007647663282, + -0.008929738402, + 0.0, + -0.007647663282, + -0.008929738401, + ] + ).reshape((-1, 3)), + "(T) CORRECTION ENERGY": -0.00498171470106, # dfocc, tight + "CCSD(T) TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.0, + 0.020007178737, + -0.0, + 0.008716203188, + -0.010003589371, + 0.0, + -0.008716203188, + -0.010003589367, + ] + ).reshape((-1, 3)), + "A-(T) CORRECTION ENERGY": -0.00488153123480, # dfocc, tight + "OMP2 REFERENCE CORRECTION ENERGY": 0.001480332224, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.172665177005, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.039018138633, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.016299386418, + 0.0, + 0.006629699700, + -0.008149693209, + 0.0, + -0.006629699700, + -0.008149693209, + ] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.001272971815, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.179766145094, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.038623138099, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.016424137432, + 0.0, + 0.006638678143, + -0.008212068716, + 0.0, + -0.006638678143, + -0.008212068716, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": 0.001112851260, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.186923452541, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.038268824767, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.016608938328, + 0.0, + 0.006684117862, + -0.008304469164, + 0.0, + -0.006684117862, + -0.008304469164, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": 0.001217776401, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.188735219689, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.018940660731, + 0.0, + 0.008076822926, + -0.009470330365, + 0.0, + -0.008076822926, + -0.009470330365, + ] + ).reshape((-1, 3)), + "OLCCD REFERENCE CORRECTION ENERGY": 0.001218640112, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.192974799277, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.037040961442, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.000000000000, + 0.000000000000, + 0.020520978467, + -0.000000000000, + 0.009009472752, + -0.010260489234, + 0.000000000000, + -0.009009472752, + -0.010260489234, + ] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": 0.0010910673835, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.18822673037030, # dfocc, tight + "OCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.017781686076, + -0.0, + 0.007590501254, + -0.008890843038, + 0.0, + -0.007590501254, + -0.008890843038, + ] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": -0.005145029771, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.005024912480, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9999,6 +13081,120 @@ ] ).reshape((-1, 3)), "LCCD CORRELATION ENERGY": -0.0824737155, # p4n + "OMP2 REFERENCE CORRECTION ENERGY": -0.001129652787, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.060459196444, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.001823537706, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.011816050823, + 0.0, + -0.000000000000, + -0.011405176978, + 0.0, + 0.010534044979, + -0.000205436923, + 0.0, + -0.010534044979, + -0.000205436923, + ] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": -0.000957847537, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.068330168643, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.002050540345, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.010039462838, + 0.0, + -0.000000000000, + -0.009744167884, + 0.0, + 0.011807418804, + -0.000147647477, + 0.0, + -0.011807418804, + -0.000147647477, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": -0.000740878651, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.076240968538, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.002277314395, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.008212498711, + 0.0, + -0.000000000000, + -0.008033043130, + 0.0, + 0.013091495437, + -0.000089727790, + 0.0, + -0.013091495437, + -0.000089727790, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": -0.000456469124, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.079725899088, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.005652293263, + 0.0, + -0.000000000000, + -0.005529605660, + 0.0, + 0.014380930007, + -0.000061343802, + 0.0, + -0.014380930007, + -0.000061343802, + ] + ).reshape((-1, 3)), + "OLCCD REFERENCE CORRECTION ENERGY": -0.000029817721, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.085510432371, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.002308874960, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.000000000000, + 0.000000000000, + 0.002693270150, + 0.000000000000, + -0.000000000000, + -0.002664286871, + -0.000000000000, + 0.015745889183, + -0.000014491640, + 0.000000000000, + -0.015745889183, + -0.000014491640, + ] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": -0.00034890091894, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.08296045969717, # dfocc, tight + "OCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.0, + 0.000000000000, + 0.004941329268, + 0.0, + -0.000000000000, + -0.004783766592, + -0.0, + 0.014873123401, + -0.000078781338, + 0.0, + -0.014873123401, + -0.000078781338, + ] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": -0.000609013944, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.000587107816, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -10033,6 +13229,102 @@ ] ).reshape((-1, 3)), "LCCD CORRELATION ENERGY": -0.1769909051, # p4n + "OMP2 REFERENCE CORRECTION ENERGY": -0.003052666882, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.158220918714, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.035220509402, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.027773186774, + 0.0, + 0.014760475104, + -0.013886593387, + 0.0, + -0.014760475103, + -0.013886593387, + ] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": -0.003241577707, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.166216372729, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.035084385218, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.028357346855, + 0.0, + 0.015100453507, + -0.014178673427, + 0.0, + -0.015100453507, + -0.014178673427, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": -0.003387066455, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.174253419851, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.034978090484, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.029002032180, + 0.0, + 0.015477263061, + -0.014501016090, + 0.0, + -0.015477263061, + -0.014501016090, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": -0.003300628093, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.175927082404, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.031096218276, + 0.0, + 0.016756071943, + -0.015548109138, + 0.0, + -0.016756071943, + -0.015548109138, + ] + ).reshape((-1, 3)), + "OLCCD REFERENCE CORRECTION ENERGY": -0.003300211378, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.180502377447, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.033693402688, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.000000000000, + -0.000000000000, + 0.032749671199, + 0.000000000000, + 0.017783936393, + -0.016374835600, + -0.000000000000, + -0.017783936393, + -0.016374835600, + ] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": -0.00342542420012, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.17613193885178, # dfocc, tight + "OCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.0, + -0.000000000000, + 0.030027364470, + 0.0, + 0.016268353265, + -0.015013682235, + -0.0, + -0.016268353265, + -0.015013682235, + ] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": -0.003958389711, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.003858590593, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -10067,11 +13359,108 @@ ] ).reshape((-1, 3)), "LCCD CORRELATION ENERGY": -0.1939804718, # p4n + "OMP2 REFERENCE CORRECTION ENERGY": -0.003129716190, # dfocc, tight + "OMP2 CORRELATION ENERGY": -0.177275218950, # dfocc, tight + "OMP2 SAME-SPIN CORRELATION ENERGY": -0.039018136779, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.016299403030, + 0.0, + 0.006629703904, + -0.008149701515, + 0.0, + -0.006629703904, + -0.008149701515, + ] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": -0.003337076220, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.184376187039, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.038623138676, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.000000000000, + 0.016424136331, + 0.0, + 0.006638670952, + -0.008212068165, + 0.0, + -0.006638670952, + -0.008212068165, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": -0.003497196377, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.191533494486, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.038268825438, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.016608946514, + 0.0, + 0.006684114421, + -0.008304473257, + 0.0, + -0.006684114421, + -0.008304473257, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": -0.003392270931, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.193345261634, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.018940651737, + 0.0, + 0.008076829692, + -0.009470325868, + 0.0, + -0.008076829692, + -0.009470325868, + ] + ).reshape((-1, 3)), + "OLCCD REFERENCE CORRECTION ENERGY": -0.003391400191, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.197584841222, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.037040959020, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.000000000000, + 0.000000000000, + 0.020521012807, + -0.000000000000, + 0.009009479704, + -0.010260506404, + 0.000000000000, + -0.009009479704, + -0.010260506404, + ] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": -0.00351897455648, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.19283677235185, # dfocc, tight + "OCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.017781687051, + -0.0, + 0.007590501825, + -0.008890843526, + 0.0, + -0.007590501825, + -0.008890843526, + ] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": -0.005145029773, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.005024912482, # dfocc, tight # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, }, # <<< lopsided SCF/CORL algorithms >>> + # <<< lopsided DF-FC-CONV >>> { "meta": { "system": "hf", @@ -10098,6 +13487,7 @@ # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, }, + # <<< lopsided CD-FC-CONV >>> { "meta": { "system": "hf", @@ -10208,6 +13598,7 @@ # "MP2 SAME-SPIN CORRELATION ENERGY": -1.3, # }, # }, + # <<< lopsided DF-AE-CONV >>> { "meta": { "system": "hf", @@ -10245,6 +13636,7 @@ # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, }, + # <<< lopsided CD-AE-CONV >>> { "meta": { "system": "hf", @@ -10364,243 +13756,378 @@ ] -for calc in _std_suite: - if calc["data"]: - if "MP2 CORRELATION ENERGY" in calc["data"]: - calc["data"]["MP2 TOTAL ENERGY"] = calc["data"]["MP2 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] - if "MP2 SINGLES ENERGY" in calc["data"]: - calc["data"]["MP2 DOUBLES ENERGY"] = ( - calc["data"]["MP2 CORRELATION ENERGY"] - calc["data"]["MP2 SINGLES ENERGY"] +def compute_derived_qcvars(std_suite_list): + for calc in std_suite_list: + if calc["data"]: + if "MP2 CORRELATION ENERGY" in calc["data"]: + calc["data"]["MP2 TOTAL ENERGY"] = ( + calc["data"]["MP2 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] ) - if "MP2 SAME-SPIN CORRELATION ENERGY" in calc["data"]: - calc["data"]["MP2 OPPOSITE-SPIN CORRELATION ENERGY"] = ( - calc["data"]["MP2 CORRELATION ENERGY"] - - calc["data"]["MP2 SAME-SPIN CORRELATION ENERGY"] - - calc["data"]["MP2 SINGLES ENERGY"] + if "MP2 SINGLES ENERGY" in calc["data"]: + calc["data"]["MP2 DOUBLES ENERGY"] = ( + calc["data"]["MP2 CORRELATION ENERGY"] - calc["data"]["MP2 SINGLES ENERGY"] ) - calc["data"]["SCS-MP2 CORRELATION ENERGY"] = ( - (1 / 3) * calc["data"]["MP2 SAME-SPIN CORRELATION ENERGY"] - + (6 / 5) * calc["data"]["MP2 OPPOSITE-SPIN CORRELATION ENERGY"] - + calc["data"]["MP2 SINGLES ENERGY"] + if "MP2 SAME-SPIN CORRELATION ENERGY" in calc["data"]: + calc["data"]["MP2 OPPOSITE-SPIN CORRELATION ENERGY"] = ( + calc["data"]["MP2 CORRELATION ENERGY"] + - calc["data"]["MP2 SAME-SPIN CORRELATION ENERGY"] + - calc["data"]["MP2 SINGLES ENERGY"] + ) + calc["data"]["SCS-MP2 CORRELATION ENERGY"] = ( + (1 / 3) * calc["data"]["MP2 SAME-SPIN CORRELATION ENERGY"] + + (6 / 5) * calc["data"]["MP2 OPPOSITE-SPIN CORRELATION ENERGY"] + + calc["data"]["MP2 SINGLES ENERGY"] + ) + calc["data"]["SCS-MP2 TOTAL ENERGY"] = ( + calc["data"]["SCS-MP2 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + + if "MP3 CORRELATION ENERGY" in calc["data"]: + calc["data"]["MP3 TOTAL ENERGY"] = ( + calc["data"]["MP3 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + if "MP2 CORRELATION ENERGY" in calc["data"]: + calc["data"]["MP2.5 CORRELATION ENERGY"] = 0.5 * ( + calc["data"]["MP3 CORRELATION ENERGY"] + calc["data"]["MP2 CORRELATION ENERGY"] ) - calc["data"]["SCS-MP2 TOTAL ENERGY"] = ( - calc["data"]["SCS-MP2 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + calc["data"]["MP2.5 TOTAL ENERGY"] = ( + calc["data"]["MP2.5 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] ) - if "MP3 CORRELATION ENERGY" in calc["data"]: - calc["data"]["MP3 TOTAL ENERGY"] = calc["data"]["MP3 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] - if "MP2 CORRELATION ENERGY" in calc["data"]: - calc["data"]["MP2.5 CORRELATION ENERGY"] = 0.5 * ( - calc["data"]["MP3 CORRELATION ENERGY"] + calc["data"]["MP2 CORRELATION ENERGY"] + if "MP3 SINGLES ENERGY" in calc["data"]: + calc["data"]["MP3 DOUBLES ENERGY"] = ( + calc["data"]["MP3 CORRELATION ENERGY"] - calc["data"]["MP3 SINGLES ENERGY"] + ) + if "MP2 SINGLES ENERGY" in calc["data"]: + calc["data"]["MP2.5 SINGLES ENERGY"] = 0.5 * ( + calc["data"]["MP3 SINGLES ENERGY"] + calc["data"]["MP2 SINGLES ENERGY"] + ) + calc["data"]["MP2.5 DOUBLES ENERGY"] = ( + calc["data"]["MP2.5 CORRELATION ENERGY"] - calc["data"]["MP2.5 SINGLES ENERGY"] + ) + if "MP3 SAME-SPIN CORRELATION ENERGY" in calc["data"]: + calc["data"]["MP3 OPPOSITE-SPIN CORRELATION ENERGY"] = ( + calc["data"]["MP3 CORRELATION ENERGY"] + - calc["data"]["MP3 SAME-SPIN CORRELATION ENERGY"] + - calc["data"]["MP3 SINGLES ENERGY"] + ) + if "MP2 SAME-SPIN CORRELATION ENERGY" in calc["data"]: + calc["data"]["MP2.5 SAME-SPIN CORRELATION ENERGY"] = 0.5 * ( + calc["data"]["MP3 SAME-SPIN CORRELATION ENERGY"] + + calc["data"]["MP2 SAME-SPIN CORRELATION ENERGY"] + ) + calc["data"]["MP2.5 OPPOSITE-SPIN CORRELATION ENERGY"] = ( + calc["data"]["MP2.5 CORRELATION ENERGY"] + - calc["data"]["MP2.5 SAME-SPIN CORRELATION ENERGY"] + - calc["data"]["MP2.5 SINGLES ENERGY"] + ) + + if ( + "MP3 TOTAL GRADIENT" in calc["data"] + and "MP2 TOTAL GRADIENT" in calc["data"] + and "HF TOTAL GRADIENT" in calc["data"] + ): + calc["data"]["MP2.5 TOTAL GRADIENT"] = 0.5 * ( + calc["data"]["MP3 TOTAL GRADIENT"] + calc["data"]["MP2 TOTAL GRADIENT"] ) - calc["data"]["MP2.5 TOTAL ENERGY"] = ( - calc["data"]["MP2.5 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + + if "MP4(SDQ) CORRELATION ENERGY" in calc["data"]: + calc["data"]["MP4(SDQ) TOTAL ENERGY"] = ( + calc["data"]["MP4(SDQ) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] ) + if "MP4(T) CORRECTION ENERGY" in calc["data"]: + calc["data"]["MP4 CORRELATION ENERGY"] = ( + calc["data"]["MP4(SDQ) CORRELATION ENERGY"] + calc["data"]["MP4(T) CORRECTION ENERGY"] + ) + calc["data"]["MP4 TOTAL ENERGY"] = ( + calc["data"]["MP4 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + if "MP3 CORRELATION ENERGY" in calc["data"]: + calc["data"]["MP4 CORRECTION ENERGY"] = ( + calc["data"]["MP4 CORRELATION ENERGY"] - calc["data"]["MP3 CORRELATION ENERGY"] + ) - if "MP3 SINGLES ENERGY" in calc["data"]: - calc["data"]["MP3 DOUBLES ENERGY"] = ( - calc["data"]["MP3 CORRELATION ENERGY"] - calc["data"]["MP3 SINGLES ENERGY"] + if "CISD CORRELATION ENERGY" in calc["data"]: + calc["data"]["CISD TOTAL ENERGY"] = ( + calc["data"]["CISD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] ) - if "MP2 SINGLES ENERGY" in calc["data"]: - calc["data"]["MP2.5 SINGLES ENERGY"] = 0.5 * ( - calc["data"]["MP3 SINGLES ENERGY"] + calc["data"]["MP2 SINGLES ENERGY"] + + if "QCISD CORRELATION ENERGY" in calc["data"]: + calc["data"]["QCISD TOTAL ENERGY"] = ( + calc["data"]["QCISD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + if "QCISD(T) CORRECTION ENERGY" in calc["data"]: + calc["data"]["QCISD(T) CORRELATION ENERGY"] = ( + calc["data"]["QCISD CORRELATION ENERGY"] + calc["data"]["QCISD(T) CORRECTION ENERGY"] ) - calc["data"]["MP2.5 DOUBLES ENERGY"] = ( - calc["data"]["MP2.5 CORRELATION ENERGY"] - calc["data"]["MP2.5 SINGLES ENERGY"] + calc["data"]["QCISD(T) TOTAL ENERGY"] = ( + calc["data"]["QCISD(T) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] ) - if "MP3 SAME-SPIN CORRELATION ENERGY" in calc["data"]: - calc["data"]["MP3 OPPOSITE-SPIN CORRELATION ENERGY"] = ( - calc["data"]["MP3 CORRELATION ENERGY"] - - calc["data"]["MP3 SAME-SPIN CORRELATION ENERGY"] - - calc["data"]["MP3 SINGLES ENERGY"] + + if "FCI CORRELATION ENERGY" in calc["data"]: + calc["data"]["FCI TOTAL ENERGY"] = ( + calc["data"]["FCI CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + + if "REMP2 CORRELATION ENERGY" in calc["data"]: + calc["data"]["REMP2 TOTAL ENERGY"] = ( + calc["data"]["REMP2 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + if "REMP2 SINGLES ENERGY" in calc["data"]: + calc["data"]["REMP2 DOUBLES ENERGY"] = ( + calc["data"]["REMP2 CORRELATION ENERGY"] - calc["data"]["REMP2 SINGLES ENERGY"] ) - if "MP2 SAME-SPIN CORRELATION ENERGY" in calc["data"]: - calc["data"]["MP2.5 SAME-SPIN CORRELATION ENERGY"] = 0.5 * ( - calc["data"]["MP3 SAME-SPIN CORRELATION ENERGY"] - + calc["data"]["MP2 SAME-SPIN CORRELATION ENERGY"] + if "REMP2 SAME-SPIN CORRELATION ENERGY" in calc["data"]: + calc["data"]["REMP2 OPPOSITE-SPIN CORRELATION ENERGY"] = ( + calc["data"]["REMP2 CORRELATION ENERGY"] + - calc["data"]["REMP2 SAME-SPIN CORRELATION ENERGY"] + - calc["data"]["REMP2 SINGLES ENERGY"] ) - calc["data"]["MP2.5 OPPOSITE-SPIN CORRELATION ENERGY"] = ( - calc["data"]["MP2.5 CORRELATION ENERGY"] - - calc["data"]["MP2.5 SAME-SPIN CORRELATION ENERGY"] - - calc["data"]["MP2.5 SINGLES ENERGY"] + + if "LCCD CORRELATION ENERGY" in calc["data"]: + calc["data"]["LCCD TOTAL ENERGY"] = ( + calc["data"]["LCCD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + if "LCCD SINGLES ENERGY" in calc["data"]: + calc["data"]["LCCD DOUBLES ENERGY"] = ( + calc["data"]["LCCD CORRELATION ENERGY"] - calc["data"]["LCCD SINGLES ENERGY"] + ) + if "LCCD SAME-SPIN CORRELATION ENERGY" in calc["data"]: + calc["data"]["LCCD OPPOSITE-SPIN CORRELATION ENERGY"] = ( + calc["data"]["LCCD CORRELATION ENERGY"] + - calc["data"]["LCCD SAME-SPIN CORRELATION ENERGY"] + - calc["data"]["LCCD SINGLES ENERGY"] ) - if ( - "MP3 TOTAL GRADIENT" in calc["data"] - and "MP2 TOTAL GRADIENT" in calc["data"] - and "HF TOTAL GRADIENT" in calc["data"] - ): - calc["data"]["MP2.5 TOTAL GRADIENT"] = 0.5 * ( - calc["data"]["MP3 TOTAL GRADIENT"] + calc["data"]["MP2 TOTAL GRADIENT"] - ) + if "LCCSD CORRELATION ENERGY" in calc["data"]: + calc["data"]["LCCSD TOTAL ENERGY"] = ( + calc["data"]["LCCSD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + if "LCCSD SINGLES ENERGY" in calc["data"]: + calc["data"]["LCCSD DOUBLES ENERGY"] = ( + calc["data"]["LCCSD CORRELATION ENERGY"] - calc["data"]["LCCSD SINGLES ENERGY"] + ) + if "LCCSD SAME-SPIN CORRELATION ENERGY" in calc["data"]: + calc["data"]["LCCSD OPPOSITE-SPIN CORRELATION ENERGY"] = ( + calc["data"]["LCCSD CORRELATION ENERGY"] + - calc["data"]["LCCSD SAME-SPIN CORRELATION ENERGY"] + - calc["data"]["LCCSD SINGLES ENERGY"] + ) - if "MP4(SDQ) CORRELATION ENERGY" in calc["data"]: - calc["data"]["MP4(SDQ) TOTAL ENERGY"] = ( - calc["data"]["MP4(SDQ) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] - ) - if "MP4(T) CORRECTION ENERGY" in calc["data"]: - calc["data"]["MP4 CORRELATION ENERGY"] = ( - calc["data"]["MP4(SDQ) CORRELATION ENERGY"] + calc["data"]["MP4(T) CORRECTION ENERGY"] + if "CCD CORRELATION ENERGY" in calc["data"]: + calc["data"]["CCD TOTAL ENERGY"] = ( + calc["data"]["CCD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] ) - calc["data"]["MP4 TOTAL ENERGY"] = ( - calc["data"]["MP4 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + if "CCD SINGLES ENERGY" in calc["data"]: + calc["data"]["CCD DOUBLES ENERGY"] = ( + calc["data"]["CCD CORRELATION ENERGY"] - calc["data"]["CCD SINGLES ENERGY"] + ) + if "CCD SAME-SPIN CORRELATION ENERGY" in calc["data"]: + calc["data"]["CCD OPPOSITE-SPIN CORRELATION ENERGY"] = ( + calc["data"]["CCD CORRELATION ENERGY"] + - calc["data"]["CCD SAME-SPIN CORRELATION ENERGY"] + - calc["data"]["CCD SINGLES ENERGY"] + ) + + if "CCSD CORRELATION ENERGY" in calc["data"]: + calc["data"]["CCSD TOTAL ENERGY"] = ( + calc["data"]["CCSD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] ) - if "MP3 CORRELATION ENERGY" in calc["data"]: - calc["data"]["MP4 CORRECTION ENERGY"] = ( - calc["data"]["MP4 CORRELATION ENERGY"] - calc["data"]["MP3 CORRELATION ENERGY"] + if "CCSD SINGLES ENERGY" in calc["data"]: + calc["data"]["CCSD DOUBLES ENERGY"] = ( + calc["data"]["CCSD CORRELATION ENERGY"] - calc["data"]["CCSD SINGLES ENERGY"] ) + if "CCSD SAME-SPIN CORRELATION ENERGY" in calc["data"]: + calc["data"]["CCSD OPPOSITE-SPIN CORRELATION ENERGY"] = ( + calc["data"]["CCSD CORRELATION ENERGY"] + - calc["data"]["CCSD SAME-SPIN CORRELATION ENERGY"] + - calc["data"]["CCSD SINGLES ENERGY"] + ) - if "CISD CORRELATION ENERGY" in calc["data"]: - calc["data"]["CISD TOTAL ENERGY"] = ( - calc["data"]["CISD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] - ) + if "T(CCSD) CORRECTION ENERGY" in calc["data"]: + calc["data"]["CCSD+T(CCSD) CORRELATION ENERGY"] = ( + calc["data"]["CCSD CORRELATION ENERGY"] + calc["data"]["T(CCSD) CORRECTION ENERGY"] + ) + calc["data"]["CCSD+T(CCSD) TOTAL ENERGY"] = ( + calc["data"]["CCSD+T(CCSD) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) - if "QCISD CORRELATION ENERGY" in calc["data"]: - calc["data"]["QCISD TOTAL ENERGY"] = ( - calc["data"]["QCISD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] - ) - if "QCISD(T) CORRECTION ENERGY" in calc["data"]: - calc["data"]["QCISD(T) CORRELATION ENERGY"] = ( - calc["data"]["QCISD CORRELATION ENERGY"] + calc["data"]["QCISD(T) CORRECTION ENERGY"] + if "(T) CORRECTION ENERGY" in calc["data"]: + calc["data"]["CCSD(T) CORRELATION ENERGY"] = ( + calc["data"]["CCSD CORRELATION ENERGY"] + calc["data"]["(T) CORRECTION ENERGY"] ) - calc["data"]["QCISD(T) TOTAL ENERGY"] = ( - calc["data"]["QCISD(T) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + calc["data"]["CCSD(T) TOTAL ENERGY"] = ( + calc["data"]["CCSD(T) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] ) - if "FCI CORRELATION ENERGY" in calc["data"]: - calc["data"]["FCI TOTAL ENERGY"] = calc["data"]["FCI CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + if "A-(T) CORRECTION ENERGY" in calc["data"]: + calc["data"]["A-CCSD(T) CORRELATION ENERGY"] = ( + calc["data"]["CCSD CORRELATION ENERGY"] + calc["data"]["A-(T) CORRECTION ENERGY"] + ) + calc["data"]["A-CCSD(T) TOTAL ENERGY"] = ( + calc["data"]["A-CCSD(T) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) - if "LCCD CORRELATION ENERGY" in calc["data"]: - calc["data"]["LCCD TOTAL ENERGY"] = ( - calc["data"]["LCCD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] - ) - if "LCCD SINGLES ENERGY" in calc["data"]: - calc["data"]["LCCD DOUBLES ENERGY"] = ( - calc["data"]["LCCD CORRELATION ENERGY"] - calc["data"]["LCCD SINGLES ENERGY"] + if "CCSDT-1A CORRELATION ENERGY" in calc["data"]: + calc["data"]["CCSDT-1A TOTAL ENERGY"] = ( + calc["data"]["CCSDT-1A CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] ) - if "LCCD SAME-SPIN CORRELATION ENERGY" in calc["data"]: - calc["data"]["LCCD OPPOSITE-SPIN CORRELATION ENERGY"] = ( - calc["data"]["LCCD CORRELATION ENERGY"] - - calc["data"]["LCCD SAME-SPIN CORRELATION ENERGY"] - - calc["data"]["LCCD SINGLES ENERGY"] - ) - if "LCCSD CORRELATION ENERGY" in calc["data"]: - calc["data"]["LCCSD TOTAL ENERGY"] = ( - calc["data"]["LCCSD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] - ) - if "LCCSD SINGLES ENERGY" in calc["data"]: - calc["data"]["LCCSD DOUBLES ENERGY"] = ( - calc["data"]["LCCSD CORRELATION ENERGY"] - calc["data"]["LCCSD SINGLES ENERGY"] + if "CCSDT-1B CORRELATION ENERGY" in calc["data"]: + calc["data"]["CCSDT-1B TOTAL ENERGY"] = ( + calc["data"]["CCSDT-1B CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] ) - if "LCCSD SAME-SPIN CORRELATION ENERGY" in calc["data"]: - calc["data"]["LCCSD OPPOSITE-SPIN CORRELATION ENERGY"] = ( - calc["data"]["LCCSD CORRELATION ENERGY"] - - calc["data"]["LCCSD SAME-SPIN CORRELATION ENERGY"] - - calc["data"]["LCCSD SINGLES ENERGY"] - ) - if "CCD CORRELATION ENERGY" in calc["data"]: - calc["data"]["CCD TOTAL ENERGY"] = calc["data"]["CCD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] - if "CCD SINGLES ENERGY" in calc["data"]: - calc["data"]["CCD DOUBLES ENERGY"] = ( - calc["data"]["CCD CORRELATION ENERGY"] - calc["data"]["CCD SINGLES ENERGY"] + if "CCSDT-2 CORRELATION ENERGY" in calc["data"]: + calc["data"]["CCSDT-2 TOTAL ENERGY"] = ( + calc["data"]["CCSDT-2 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] ) - if "CCD SAME-SPIN CORRELATION ENERGY" in calc["data"]: - calc["data"]["CCD OPPOSITE-SPIN CORRELATION ENERGY"] = ( - calc["data"]["CCD CORRELATION ENERGY"] - - calc["data"]["CCD SAME-SPIN CORRELATION ENERGY"] - - calc["data"]["CCD SINGLES ENERGY"] - ) - if "CCSD CORRELATION ENERGY" in calc["data"]: - calc["data"]["CCSD TOTAL ENERGY"] = ( - calc["data"]["CCSD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] - ) - if "CCSD SINGLES ENERGY" in calc["data"]: - calc["data"]["CCSD DOUBLES ENERGY"] = ( - calc["data"]["CCSD CORRELATION ENERGY"] - calc["data"]["CCSD SINGLES ENERGY"] + if "CCSDT-3 CORRELATION ENERGY" in calc["data"]: + calc["data"]["CCSDT-3 TOTAL ENERGY"] = ( + calc["data"]["CCSDT-3 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] ) - if "CCSD SAME-SPIN CORRELATION ENERGY" in calc["data"]: - calc["data"]["CCSD OPPOSITE-SPIN CORRELATION ENERGY"] = ( - calc["data"]["CCSD CORRELATION ENERGY"] - - calc["data"]["CCSD SAME-SPIN CORRELATION ENERGY"] - - calc["data"]["CCSD SINGLES ENERGY"] - ) - if "T(CCSD) CORRECTION ENERGY" in calc["data"]: - calc["data"]["CCSD+T(CCSD) CORRELATION ENERGY"] = ( - calc["data"]["CCSD CORRELATION ENERGY"] + calc["data"]["T(CCSD) CORRECTION ENERGY"] - ) - calc["data"]["CCSD+T(CCSD) TOTAL ENERGY"] = ( - calc["data"]["CCSD+T(CCSD) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] - ) + if "CCSDT CORRELATION ENERGY" in calc["data"]: + calc["data"]["CCSDT TOTAL ENERGY"] = ( + calc["data"]["CCSDT CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) - if "(T) CORRECTION ENERGY" in calc["data"]: - calc["data"]["CCSD(T) CORRELATION ENERGY"] = ( - calc["data"]["CCSD CORRELATION ENERGY"] + calc["data"]["(T) CORRECTION ENERGY"] - ) - calc["data"]["CCSD(T) TOTAL ENERGY"] = ( - calc["data"]["CCSD(T) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] - ) + if "(Q) CORRECTION ENERGY" in calc["data"]: + calc["data"]["CCSDT(Q) CORRELATION ENERGY"] = ( + calc["data"]["CCSDT CORRELATION ENERGY"] + calc["data"]["(Q) CORRECTION ENERGY"] + ) + calc["data"]["CCSDT(Q) TOTAL ENERGY"] = ( + calc["data"]["CCSDT(Q) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) - if "A-(T) CORRECTION ENERGY" in calc["data"]: - calc["data"]["A-CCSD(T) CORRELATION ENERGY"] = ( - calc["data"]["CCSD CORRELATION ENERGY"] + calc["data"]["A-(T) CORRECTION ENERGY"] - ) - calc["data"]["A-CCSD(T) TOTAL ENERGY"] = ( - calc["data"]["A-CCSD(T) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] - ) + if "CCSDTQ CORRELATION ENERGY" in calc["data"]: + calc["data"]["CCSDTQ TOTAL ENERGY"] = ( + calc["data"]["CCSDTQ CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) - if "CCSDT-1A CORRELATION ENERGY" in calc["data"]: - calc["data"]["CCSDT-1A TOTAL ENERGY"] = ( - calc["data"]["CCSDT-1A CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] - ) + if "OMP2 CORRELATION ENERGY" in calc["data"]: + if calc["data"]["OMP2 CORRELATION ENERGY"] == _knownmissing: + calc["data"]["OMP2 TOTAL ENERGY"] = _knownmissing + calc["data"]["OMP2 OPPOSITE-SPIN CORRELATION ENERGY"] = _knownmissing + else: + calc["data"]["OMP2 TOTAL ENERGY"] = ( + calc["data"]["OMP2 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + if "OMP2 SAME-SPIN CORRELATION ENERGY" in calc["data"]: + if calc["data"]["OMP2 SAME-SPIN CORRELATION ENERGY"] == _knownmissing: + calc["data"]["OMP2 OPPOSITE-SPIN CORRELATION ENERGY"] = _knownmissing + else: + calc["data"]["OMP2 OPPOSITE-SPIN CORRELATION ENERGY"] = ( + calc["data"]["OMP2 CORRELATION ENERGY"] + - calc["data"]["OMP2 REFERENCE CORRECTION ENERGY"] + - calc["data"]["OMP2 SAME-SPIN CORRELATION ENERGY"] + ) - if "CCSDT-1B CORRELATION ENERGY" in calc["data"]: - calc["data"]["CCSDT-1B TOTAL ENERGY"] = ( - calc["data"]["CCSDT-1B CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] - ) + if "OMP2.5 CORRELATION ENERGY" in calc["data"]: + if calc["data"]["OMP2.5 CORRELATION ENERGY"] == _knownmissing: + calc["data"]["OMP2.5 TOTAL ENERGY"] = _knownmissing + calc["data"]["OMP2.5 OPPOSITE-SPIN CORRELATION ENERGY"] = _knownmissing + else: + calc["data"]["OMP2.5 TOTAL ENERGY"] = ( + calc["data"]["OMP2.5 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + if "OMP2.5 SAME-SPIN CORRELATION ENERGY" in calc["data"]: + if calc["data"]["OMP2.5 SAME-SPIN CORRELATION ENERGY"] == _knownmissing: + calc["data"]["OMP2.5 OPPOSITE-SPIN CORRELATION ENERGY"] = _knownmissing + else: + calc["data"]["OMP2.5 OPPOSITE-SPIN CORRELATION ENERGY"] = ( + calc["data"]["OMP2.5 CORRELATION ENERGY"] + - calc["data"]["OMP2.5 REFERENCE CORRECTION ENERGY"] + - calc["data"]["OMP2.5 SAME-SPIN CORRELATION ENERGY"] + ) - if "CCSDT-2 CORRELATION ENERGY" in calc["data"]: - calc["data"]["CCSDT-2 TOTAL ENERGY"] = ( - calc["data"]["CCSDT-2 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] - ) + if "OMP3 CORRELATION ENERGY" in calc["data"]: + if calc["data"]["OMP3 CORRELATION ENERGY"] == _knownmissing: + calc["data"]["OMP3 TOTAL ENERGY"] = _knownmissing + calc["data"]["OMP3 OPPOSITE-SPIN CORRELATION ENERGY"] = _knownmissing + else: + calc["data"]["OMP3 TOTAL ENERGY"] = ( + calc["data"]["OMP3 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + if "OMP3 SAME-SPIN CORRELATION ENERGY" in calc["data"]: + if calc["data"]["OMP3 SAME-SPIN CORRELATION ENERGY"] == _knownmissing: + calc["data"]["OMP3 OPPOSITE-SPIN CORRELATION ENERGY"] = _knownmissing + else: + calc["data"]["OMP3 OPPOSITE-SPIN CORRELATION ENERGY"] = ( + calc["data"]["OMP3 CORRELATION ENERGY"] + - calc["data"]["OMP3 REFERENCE CORRECTION ENERGY"] + - calc["data"]["OMP3 SAME-SPIN CORRELATION ENERGY"] + ) - if "CCSDT-3 CORRELATION ENERGY" in calc["data"]: - calc["data"]["CCSDT-3 TOTAL ENERGY"] = ( - calc["data"]["CCSDT-3 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] - ) + if "OREMP2 CORRELATION ENERGY" in calc["data"]: + if calc["data"]["OREMP2 CORRELATION ENERGY"] == _knownmissing: + calc["data"]["OREMP2 TOTAL ENERGY"] = _knownmissing + calc["data"]["OREMP2 OPPOSITE-SPIN CORRELATION ENERGY"] = _knownmissing + else: + calc["data"]["OREMP2 TOTAL ENERGY"] = ( + calc["data"]["OREMP2 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + if "OREMP2 SAME-SPIN CORRELATION ENERGY" in calc["data"]: + if calc["data"]["OREMP2 SAME-SPIN CORRELATION ENERGY"] == _knownmissing: + calc["data"]["OREMP2 OPPOSITE-SPIN CORRELATION ENERGY"] = _knownmissing + else: + calc["data"]["OREMP2 OPPOSITE-SPIN CORRELATION ENERGY"] = ( + calc["data"]["OREMP2 CORRELATION ENERGY"] + - calc["data"]["OREMP2 REFERENCE CORRECTION ENERGY"] + - calc["data"]["OREMP2 SAME-SPIN CORRELATION ENERGY"] + ) - if "CCSDT CORRELATION ENERGY" in calc["data"]: - calc["data"]["CCSDT TOTAL ENERGY"] = ( - calc["data"]["CCSDT CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] - ) + if "OLCCD CORRELATION ENERGY" in calc["data"]: + calc["data"]["OLCCD TOTAL ENERGY"] = ( + calc["data"]["OLCCD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + if "OLCCD SAME-SPIN CORRELATION ENERGY" in calc["data"]: + if calc["data"]["OLCCD SAME-SPIN CORRELATION ENERGY"] == _knownmissing: + calc["data"]["OLCCD OPPOSITE-SPIN CORRELATION ENERGY"] = _knownmissing + else: + calc["data"]["OLCCD OPPOSITE-SPIN CORRELATION ENERGY"] = ( + calc["data"]["OLCCD CORRELATION ENERGY"] + - calc["data"]["OLCCD REFERENCE CORRECTION ENERGY"] + - calc["data"]["OLCCD SAME-SPIN CORRELATION ENERGY"] + ) - if "(Q) CORRECTION ENERGY" in calc["data"]: - calc["data"]["CCSDT(Q) CORRELATION ENERGY"] = ( - calc["data"]["CCSDT CORRELATION ENERGY"] + calc["data"]["(Q) CORRECTION ENERGY"] - ) - calc["data"]["CCSDT(Q) TOTAL ENERGY"] = ( - calc["data"]["CCSDT(Q) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] - ) + if "OCCD CORRELATION ENERGY" in calc["data"]: + calc["data"]["OCCD TOTAL ENERGY"] = ( + calc["data"]["OCCD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + if "OCCD SAME-SPIN CORRELATION ENERGY" in calc["data"]: + calc["data"]["OCCD OPPOSITE-SPIN CORRELATION ENERGY"] = ( + calc["data"]["OCCD CORRELATION ENERGY"] + - calc["data"]["OCCD REFERENCE CORRECTION ENERGY"] + - calc["data"]["OCCD SAME-SPIN CORRELATION ENERGY"] + ) - if "CCSDTQ CORRELATION ENERGY" in calc["data"]: - calc["data"]["CCSDTQ TOTAL ENERGY"] = ( - calc["data"]["CCSDTQ CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] - ) + if "O(T) CORRECTION ENERGY" in calc["data"]: + if calc["data"]["O(T) CORRECTION ENERGY"] == _knownmissing: + calc["data"]["OCCD(T) CORRELATION ENERGY"] = _knownmissing + calc["data"]["OCCD(T) TOTAL ENERGY"] = _knownmissing + else: + calc["data"]["OCCD(T) CORRELATION ENERGY"] = ( + calc["data"]["OCCD CORRELATION ENERGY"] + calc["data"]["O(T) CORRECTION ENERGY"] + ) + calc["data"]["OCCD(T) TOTAL ENERGY"] = ( + calc["data"]["OCCD(T) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) - if "OLCCD CORRELATION ENERGY" in calc["data"]: - calc["data"]["OLCCD TOTAL ENERGY"] = ( - calc["data"]["OLCCD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] - ) - calc["data"]["OLCCD OPPOSITE-SPIN CORRELATION ENERGY"] = ( - calc["data"]["OLCCD CORRELATION ENERGY"] - - calc["data"]["OLCCD REFERENCE CORRECTION ENERGY"] - - calc["data"]["OLCCD SAME-SPIN CORRELATION ENERGY"] - ) + if "A-O(T) CORRECTION ENERGY" in calc["data"]: + if calc["data"]["A-O(T) CORRECTION ENERGY"] == _knownmissing: + calc["data"]["A-OCCD(T) CORRELATION ENERGY"] = _knownmissing + calc["data"]["A-OCCD(T) TOTAL ENERGY"] = _knownmissing + else: + calc["data"]["A-OCCD(T) CORRELATION ENERGY"] = ( + calc["data"]["OCCD CORRELATION ENERGY"] + calc["data"]["A-O(T) CORRECTION ENERGY"] + ) + calc["data"]["A-OCCD(T) TOTAL ENERGY"] = ( + calc["data"]["A-OCCD(T) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) - calc["data"].update(_std_generics[f"{calc['meta']['system']}_{calc['meta']['basis']}_{calc['meta']['fcae']}"]) + calc["data"].update(_std_generics[f"{calc['meta']['system']}_{calc['meta']['basis']}_{calc['meta']['fcae']}"]) def answer_hash(**kwargs): @@ -10614,4 +14141,5 @@ def answer_hash(**kwargs): return "_".join([system, basis, scf_type, reference, fcae, corl_type]) +compute_derived_qcvars(_std_suite) std_suite = {answer_hash(**calc["meta"]): calc["data"] for calc in _std_suite} diff --git a/qcengine/programs/tests/standard_suite_runner.py b/qcengine/programs/tests/standard_suite_runner.py index d84b3fbe5..711b33389 100644 --- a/qcengine/programs/tests/standard_suite_runner.py +++ b/qcengine/programs/tests/standard_suite_runner.py @@ -12,36 +12,7 @@ from qcengine.programs.util import mill_qcvars from .standard_suite_ref import answer_hash, std_suite - -from .standard_suite_contracts import ( # isort:skip - contractual_hf, - contractual_mp2, - contractual_mp2p5, - contractual_mp3, - contractual_mp4_prsdq_pr, - contractual_mp4, - contractual_cisd, - contractual_qcisd, - contractual_qcisd_prt_pr, - contractual_lccd, - contractual_lccsd, - contractual_ccd, - contractual_ccsd, - contractual_ccsdpt_prccsd_pr, - contractual_ccsd_prt_pr, - contractual_accsd_prt_pr, - contractual_ccsdt1a, - contractual_ccsdt1b, - contractual_ccsdt2, - contractual_ccsdt3, - contractual_ccsdt, - contractual_ccsdt_prq_pr, - contractual_ccsdtq, - contractual_dft_current, - contractual_current, - query_has_qcvar, - query_qcvar, -) +from .standard_suite_contracts import * pp = pprint.PrettyPrinter(width=120) diff --git a/qcengine/programs/tests/test_standard_suite.py b/qcengine/programs/tests/test_standard_suite.py index b08af9cdb..aa4c11ceb 100644 --- a/qcengine/programs/tests/test_standard_suite.py +++ b/qcengine/programs/tests/test_standard_suite.py @@ -27,7 +27,7 @@ # # * (E4) Calculation the QC program thinks it can run but we know better -- `return_result` wrong. # example: NWChem ROHF MP2 that's missing singles contribution -# handle: add "wrong" typle to test like `_w1` +# handle: add "wrong" tuple to test like `_w1` # result: runner checks assertion fails at expected result and triggers pytest.xfail diff --git a/qcengine/programs/util/ao_reordering.py b/qcengine/programs/util/ao_reordering.py index 89b8873d3..3cec8137d 100644 --- a/qcengine/programs/util/ao_reordering.py +++ b/qcengine/programs/util/ao_reordering.py @@ -74,7 +74,9 @@ def mill_qcvars(mill: "AlignmentMill", qcvars: Dict[str, Any]) -> Dict[str, Any] milled = {} for k, v in qcvars.items(): - if k.endswith("GRADIENT"): + if v == "KnownMissing": + milled[k] = v + elif k.endswith("GRADIENT"): milled[k] = mill.align_gradient(v) elif k.endswith("HESSIAN"): milled[k] = mill.align_hessian(v)