chef_terachem.py

#! /usr/bin/env python
# Creating On-Demand TeraChem Input Files

# Printing Developer Information
print("*********| Chef-TeraChem | **********")
print(" A python script to create on-demand TeraChem input files for various types of calculations")
print("Require python >=3, last-tested with python=3.6 on Oct.10.2020")
print("Written by Ajay Khanna")
print("Oct.10.2020 | UC-Merced | Dr. Isborb's Lab")
print()

# Print Script Capababilities
print("Current Options:")
print("Gs-Energy[0], Gs-Optimization[1], Gs-Frequency[2], Ex-Energy[3] Ex-Optimization[4], Ex-Frequency[5]")
print("Example type 1 for Ground state optimization")

# List of Solvent's dielectric constants (Taken from Gaussian (http://gaussian.com/scrf/) last accessed: Oct.10.2020)
solvent_list = {'water' : 78.3553, 'acetonitrile' : 35.688, 'methanol' : 32.613, 'ethanol' : 24.852, 'isoquinoline' : 11.00, 'quinoline' : 9.16, 'chloroform' : 4.7113, 'diethylether' : 4.2400, 'dichloromethane' : 8.93, 'dichloroethane' : 10.125, 'carbontetrachloride' : 2.2280, 'benzene' : 2.2706, 'toluene' : 2.3741, 'chlorobenzene' : 5.6968, 'nitromethane' : 36.562, 'heptane' : 1.9113, 'cyclohexane' : 2.0165, 'aniline' : 6.8882, 'acetone' : 20.493, 'tetrahydrofuran' : 7.4257, 'dimethylsulfoxide' : 46.826, 'argon' : 1.430, 'krypton' : 1.519, 'xenon' : 1.706, 'n-octanol' : 9.8629, '1,1,1-trichloroethane' : 7.0826, '1,1,2-trichloroethane' : 7.1937, '1,2,4-trimethylbenzene' : 2.3653, '1,2-dibromoethane' : 4.9313, '1,2-ethanediol' : 40.245, '1,4-dioxane' : 2.2099, '1-bromo-2-methylpropane' : 7.7792, '1-bromooctane' : 5.0244, '1-bromopentane' : 6.269, '1-bromopropane' : 8.0496, '1-butanol' : 17.332, '1-chlorohexane' : 5.9491, '1-chloropentane' : 6.5022, '1-chloropropane' : 8.3548, '1-decanol' : 7.5305, '1-fluorooctane' : 3.89, '1-heptanol' : 11.321, '1-hexanol' : 12.51, '1-hexene' : 2.0717, '1-hexyne' : 2.615, '1-iodobutane' : 6.173, '1-iodohexadecane' : 3.5338, '1-iodopentane' : 5.6973, '1-iodopropane' : 6.9626, '1-nitropropane' : 23.73, '1-nonanol' : 8.5991, '1-pentanol' : 15.13, '1-pentene' : 1.9905, '1-propanol' : 20.524, '2,2,2-trifluoroethanol' : 26.726, '2,2,4-trimethylpentane' : 1.9358, '2,4-dimethylpentane' : 1.8939, '2,4-dimethylpyridine' : 9.4176, '2,6-dimethylpyridine' : 7.1735, '2-bromopropane' : 9.3610, '2-butanol' : 15.944, '2-chlorobutane' : 8.3930, '2-heptanone' : 11.658, '2-hexanone' : 14.136, '2-methoxyethanol' : 17.2, '2-methyl-1-propanol' : 16.777, '2-methyl-2-propanol' : 12.47, '2-methylpentane' : 1.89, '2-methylpyridine' : 9.9533, '2-nitropropane' : 25.654, '2-octanone' : 9.4678, '2-pentanone' : 15.200, '2-propanol' : 19.264, '2-propen-1-ol' : 19.011, '3-methylpyridine' : 11.645, '3-pentanone' : 16.78, '4-heptanone' : 12.257, '4-methyl-2-pentanone' : 12.887, '4-methylpyridine' : 11.957, '5-nonanone' : 10.6, 'aceticacid' : 6.2528, 'acetophenone' : 17.44, 'a-chlorotoluene' : 6.7175, 'anisole' : 4.2247, 'benzaldehyde' : 18.220, 'benzonitrile' : 25.592, 'benzylalcohol' : 12.457, 'bromobenzene' : 5.3954, 'bromoethane' : 9.01, 'bromoform' : 4.2488, 'butanal' : 13.45, 'butanoicacid' : 2.9931, 'butanone' : 18.246, 'butanonitrile' : 24.291, 'butylamine' : 4.6178, 'butylethanoate' : 4.9941, 'carbondisulfide' : 2.6105, 'cis-1,2-dimethylcyclohexane' : 2.06, 'cis-decalin' : 2.2139, 'cyclohexanone' : 15.619, 'cyclopentane' : 1.9608, 'cyclopentanol' : 16.989, 'cyclopentanone' : 13.58, 'decalin-mixture' : 2.196, 'dibromomethane' : 7.2273, 'dibutylether' : 3.0473, 'diethylamine' : 3.5766, 'diethylsulfide' : 5.723, 'diiodomethane' : 5.32, 'diisopropylether' : 3.38, 'dimethyldisulfide' : 9.6, 'diphenylether' : 3.73, 'dipropylamine' : 2.9112, 'e-1,2-dichloroethene' : 2.14, 'e-2-pentene' : 2.051, 'ethanethiol' : 6.667, 'ethylbenzene' : 2.4339, 'ethylethanoate' : 5.9867, 'ethylmethanoate' : 8.3310, 'ethylphenylether' : 4.1797, 'fluorobenzene' : 5.42, 'formamide' : 108.94, 'formicacid' : 51.1, 'hexanoicacid' : 2.6, 'iodobenzene' : 4.5470, 'iodoethane' : 7.6177, 'iodomethane' : 6.8650, 'isopropylbenzene' : 2.3712, 'm-cresol' : 12.44, 'mesitylene' : 2.2650, 'methylbenzoate' : 6.7367, 'methylbutanoate' : 5.5607, 'methylcyclohexane' : 2.024, 'methylethanoate' : 6.8615, 'methylmethanoate' : 8.8377, 'methylpropanoate' : 6.0777, 'm-xylene' : 2.3478, 'n-butylbenzene' : 2.36, 'n-decane' : 1.9846, 'n-dodecane' : 2.0060, 'n-hexadecane' : 2.0402, 'n-hexane' : 1.8819, 'nitrobenzene' : 34.809, 'nitroethane' : 28.29, 'n-methylaniline' : 5.9600, 'n-methylformamide-mixture' : 181.56, 'n,n-dimethylacetamide' : 37.781, 'n,n-dimethylformamide' : 37.219, 'n-nonane' : 1.9605, 'n-octane' : 1.9406, 'n-pentadecane' : 2.0333, 'n-pentane' : 1.8371, 'n-undecane' : 1.9910, 'o-chlorotoluene' : 4.6331, 'o-cresol' : 6.76, 'o-dichlorobenzene' : 9.9949, 'o-nitrotoluene' : 25.669, 'o-xylene' : 2.5454, 'pentanal' : 10.0, 'pentanoicacid' : 2.6924, 'pentylamine' : 4.2010, 'pentylethanoate' : 4.7297, 'perfluorobenzene' : 2.029, 'p-isopropyltoluene' : 2.2322, 'propanal' : 18.5, 'propanoicacid' : 3.44, 'propanonitrile' : 29.324, 'propylamine' : 4.9912, 'propylethanoate' : 5.5205, 'p-xylene' : 2.2705, 'pyridine' : 12.978, 'sec-butylbenzene' : 2.3446, 'tert-butylbenzene' : 2.3447, 'tetrachloroethene' : 2.268, 'tetrahydrothiophene-s,s-dioxide' : 43.962, 'tetralin' : 2.771, 'thiophene' : 2.7270, 'thiophenol' : 4.2728, 'trans-decalin' : 2.1781, 'tributylphosphate' : 8.1781, 'trichloroethene' : 3.422, 'triethylamine' : 2.3832, 'xylene-mixture' : 2.3879, 'z-1,2-dichloroethene' : 9.2}

# User Inputs For The Molecule
mol_name = str(input("Enter the name of the Molecule: "))
print("Note you should have your {0} xyz file located in the same folder or you can provide path to file".format(mol_name))
calc_type = int(input("Enter the type of calculation you are interested(0,1,2,3,4,5): "))
funcnl_type = str(input("Enter the name of the functional: "))
basis_set_type = str(input("Enter the basis-set: "))
charge = int(input("Enter the charge: "))
multiplicity = int(input("Enter the multiplicity: "))
if calc_type >= 3:
    exst = 'y'
else:
    exst = 'n'

# Include Solvent Effects
cosmo = str(input("Turn on Solvent Effects?(y/n): "))
epsilon = []
if cosmo=='y':
    solvet = [str(input('Enter the name of the solvent: ')).lower()]
    # Substring Key match in dictionary 
    res = [solvent_list[key] for key in solvet]
    epsilon.append(res[0])
    #print(res[0])

# 1. Ground State Gas Phase Energy Calculations
if ((calc_type == 0) and (cosmo=='n')):
    f = open("{0}_gs_energy.in".format(mol_name), "w")
    f.write("# Job info: {0} ground state energy calculations in gas phase\n".format(mol_name))
    f.write("#\n")
    f.write("# {0} coordinate filename (or path) \n".format(mol_name))
    f.write("coordinates         {0}.xyz\n".format(mol_name).lower())
    f.write("# Charge & Multiplicity \n")
    f.write("charge              {0}\n".format(charge))
    f.write("spinmult            {0}\n".format(multiplicity))
    f.write("# Basis-Sets, Level of theory & Type of Job\n")
    f.write("basis               {0}\n".format(basis_set_type))
    f.write("method              {0}\n".format(funcnl_type).lower())
    f.write("run                 energy\n")
    f.write("# Hardware Information\n")
    f.write("gpus                4\n")
    f.write("safemode            no\n")
    f.write("# Controlling Precison and DFT-Grid (Expert Options, read manual before removing '#'sign)\n")
    f.write("#precision          double\n")
    f.write("#threall            1.0e-15\n")
    f.write("#convthre           3.0e-07\n")
    f.write("#dftgrid            5\n")
    f.write("#end")
    f.close()
# ------------------------------------------------------------------------------------------------------------
# 2. Ground State Implicit Solvent Energy Calculations
elif ((calc_type == 0) and (cosmo=='y')): 
    f = open("{0}_gs_energy_cosmo.in".format(mol_name), "w")
    f.write("# Job info: {0} ground state energy calculations in cosmo\n".format(mol_name))
    f.write("#\n")
    f.write("# {0} coordinate filename\n".format(mol_name))
    f.write("coordinates         {0}.xyz\n".format(mol_name).lower())
    f.write("# Charge & Multiplicity \n")
    f.write("charge              {0}\n".format(charge))
    f.write("spinmult            {0}\n".format(multiplicity))
    f.write("# Basis-Sets, Level of theory & Type of Job\n")
    f.write("basis               {0}\n".format(basis_set_type))
    f.write("method              {0}\n".format(funcnl_type).lower())
    f.write("run                 energy\n")
    f.write("# Solvent model and dielectric constant\n") # Turning on Terachem COSMO
    f.write("pcm                 cosmo\n")
    f.write("epsilon             {0}\n".format(epsilon[0]))
    f.write("# Hardware Information\n")
    f.write("gpu                 4\n")
    f.write("safemode            no\n")
    f.write("# Expert options read the mannual before removing '#'sign \n")
    f.write("#pcm_scale          1\n")
    f.write("#pcm_grid           lebedev\n")
    f.write("#pcmgrid_h          7\n")
    f.write("#pcmgrid_heavy      7\n")
    f.write("#precision          double\n")
    f.write("#threall            1.0e-15\n")
    f.write("#convthre           3.0e-07\n")
    f.write("#dftgrid            5\n")
    f.write("end")
    f.close()
# ------------------------------------------------------------------------------------------------------------
# 3. Ground State Gas Phase Optimization
elif ((calc_type == 1) and (cosmo=='n')):
    f = open("{0}_gs_opt.in".format(mol_name), "w")
    f.write("# Job info: {0} ground state optimization in Gas Phase\n".format(mol_name))
    f.write("#\n")
    f.write("# {0} coordinate filename (or path) \n".format(mol_name))
    f.write("coordinates         {0}.xyz\n".format(mol_name).lower())
    f.write("# Charge & Multiplicity \n")
    f.write("charge              {0}\n".format(charge))
    f.write("spinmult            {0}\n".format(multiplicity))
    f.write("# Basis-Sets, Level of theory & Type of Job\n")
    f.write("basis               {0}\n".format(basis_set_type))
    f.write("method              {0}\n".format(funcnl_type).lower())
    f.write("run                 minimize\n")
    f.write("new_minimizer       yes\n")
    f.write("# Hardware Information\n")
    f.write("gpus                4\n")
    f.write("safemode            no\n")
    f.write("# Controlling Precison and DFT-Grid (Expert Options, read manual before removing '#'sign)\n")
    f.write("#precision           double\n")
    f.write("#threall             1.0e-15\n")
    f.write("#convthre            3.0e-07\n")
    f.write("#dftgrid             5\n")
    f.write("#end")
    f.close()
# ------------------------------------------------------------------------------------------------------------
# 4. Ground State Implicit Solvent Optimization
elif ((calc_type == 1) and (cosmo=='y')): 
    f = open("{0}_gs_cosmo_opt.in".format(mol_name), "w")
    f.write("# Job info: {0} ground state cosmo optimization\n".format(mol_name))
    f.write("#\n")
    f.write("# {0} coordinate filename\n".format(mol_name))
    f.write("coordinates         {0}.xyz\n".format(mol_name).lower())
    f.write("# Charge & Multiplicity \n")
    f.write("charge              {0}\n".format(charge))
    f.write("spinmult            {0}\n".format(multiplicity))
    f.write("# Basis-Sets, Level of theory & Type of Job\n")
    f.write("basis               {0}\n".format(basis_set_type))
    f.write("method              {0}\n".format(funcnl_type).lower())
    f.write("run                 minimize\n")
    f.write("new_minimizer       yes\n")
    f.write("# Solvent model and dielectric constant\n") # Turning on Terachem COSMO
    f.write("pcm                 cosmo\n")
    f.write("epsilon             {0}\n".format(epsilon[0]))
    f.write("# Hardware Information\n")
    f.write("gpu                 4\n")
    f.write("safemode            no\n")
    f.write("# Expert options read the mannual before removing '#'-sign \n")
    f.write("#pcm_scale          1\n")
    f.write("#pcm_grid           lebedev\n")
    f.write("#precision          double\n")
    f.write("#threall            1.0e-15\n")
    f.write("#convthre           3.0e-07\n")
    f.write("#dftgrid            5\n")
    f.write("end")
    f.close()
# ------------------------------------------------------------------------------------------------------------
# 5. Ground State Gas Phase Frequency Calculations
elif ((calc_type == 2) and (cosmo=='n')):
    f = open("{0}_gs_freq.in".format(mol_name), "w")
    f.write("# Job info: {0} ground state frequency calculations in gas phase\n".format(mol_name))
    f.write("#\n")
    f.write("# {0} coordinate filename (or path) \n".format(mol_name))
    f.write("coordinates         {0}.xyz\n".format(mol_name).lower())
    f.write("# Charge & Multiplicity \n")
    f.write("charge              {0}\n".format(charge))
    f.write("spinmult            {0}\n".format(multiplicity))
    f.write("# Basis-Sets, Level of theory & Type of Job\n")
    f.write("basis               {0}\n".format(basis_set_type))
    f.write("method              {0}\n".format(funcnl_type).lower())
    f.write("run                 frequencies\n")
    f.write("mincheck            false\n") #Default=True
    f.write("# Hardware Information\n")
    f.write("gpus                4\n")
    f.write("safemode            no\n")
    f.write("# Controlling Precison and DFT-Grid (Expert Options, read manual before removing '#'sign)\n")
    f.write("#precision           double\n")
    f.write("#threall             1.0e-15\n")
    f.write("#convthre            3.0e-07\n")
    f.write("#dftgrid             5\n")
    f.write("#end")
    f.close()
# ------------------------------------------------------------------------------------------------------------
# 6. Ground State Implicit Solvent Frequency Calculations
elif ((calc_type == 2) and (cosmo=='y')): 
    f = open("{0}_gs_cosmo_freq.in".format(mol_name), "w")
    f.write("# Job info: {0} ground state requency calculations in cosmo\n".format(mol_name))
    f.write("#\n")
    f.write("# {0} coordinate filename\n".format(mol_name))
    f.write("coordinates         {0}.xyz\n".format(mol_name).lower())
    f.write("# Charge & Multiplicity \n")
    f.write("charge              {0}\n".format(charge))
    f.write("spinmult            {0}\n".format(multiplicity))
    f.write("# Basis-Sets, Level of theory & Type of Job\n")
    f.write("basis               {0}\n".format(basis_set_type))
    f.write("method              {0}\n".format(funcnl_type).lower())
    f.write("run                 frequencies\n")
    f.write("mincheck            false\n")
    f.write("# Solvent model and dielectric constant\n") # Turning on Terachem COSMO
    f.write("pcm                 cosmo\n")
    f.write("epsilon             {0}\n".format(epsilon[0]))
    f.write("# Hardware Information\n")
    f.write("gpu                 4\n")
    f.write("safemode            no\n")
    f.write("# Expert options read the mannual before removing '#'-sign \n")
    f.write("#pcm_scale          1\n")
    f.write("#pcm_grid           lebedev\n")
    f.write("#precision          double\n")
    f.write("#threall            1.0e-15\n")
    f.write("#convthre           3.0e-07\n")
    f.write("#dftgrid            5\n")
    f.write("end")
    f.close()
# ------------------------------------------------------------------------------------------------------------
# 5. Excited State Gas Phase Energy Calculations
elif ((calc_type == 3) and (cosmo=='n')):
    f = open("{0}_ex_energy.in".format(mol_name), "w")
    f.write("# Job info: {0} excited state energy calculations in gas phase\n".format(mol_name))
    f.write("#\n")
    f.write("# {0} coordinate filename (or path) \n".format(mol_name))
    f.write("coordinates         {0}.xyz\n".format(mol_name).lower())
    f.write("# Charge & Multiplicity \n")
    f.write("charge              {0}\n".format(charge))
    f.write("spinmult            {0}\n".format(multiplicity))
    f.write("# Basis-Sets, Level of theory & Type of Job\n")
    f.write("basis               {0}\n".format(basis_set_type))
    f.write("method              {0}\n".format(funcnl_type))
    f.write("run                 energy\n")
    f.write("# Excited sate of interest\n")
    f.write("cis                 yes\n") # Turn on excited state calculation
    f.write("cistarget           1\n") # Target state of interest (State for which optimization will proceed)
    f.write("cisnumstates        6\n") # Total number of states to be solved
    f.write("cisguessvecs        12\n")
    f.write("# Hardware Information\n")
    f.write("gpus                4\n")
    f.write("safemode            no\n")
    f.write("# Expert options read the mannual before removing '#'sign \n") # Expert Options
    f.write("#pcm_scale          1\n")
    f.write("#pcm_grid           lebedev\n")
    f.write("#precision          double\n")
    f.write("#threall            1.0e-15\n")
    f.write("#convthre           3.0e-07\n")
    f.write("#dftgrid            5\n")
    f.write("end")
    f.close()
# ------------------------------------------------------------------------------------------------------------
# 6. Excited State Implicit Solvent Energy Calculations
elif ((calc_type == 3) and (cosmo=='y')): 
    f = open("{0}_ex_cosmo_energy.in".format(mol_name), "w")
    f.write("# Job info: {0} Excited state energy calculations in cosmo\n".format(mol_name))
    f.write("#\n")
    f.write("# {0} coordinate filename\n".format(mol_name))
    f.write("coordinates         {0}.xyz\n".format(mol_name).lower())
    f.write("# Charge & Multiplicity \n")
    f.write("charge              {0}\n".format(charge))
    f.write("spinmult            {0}\n".format(multiplicity))
    f.write("# Basis-Sets, Level of theory & Type of Job\n")
    f.write("basis               {0}\n".format(basis_set_type))
    f.write("method              {0}\n".format(funcnl_type).lower())
    f.write("run                 energy\n")
    f.write("# Solvent model and dielectric constant\n") # Turning on Terachem COSMO
    f.write("pcm                 cosmo\n")
    f.write("epsilon             {0}\n".format(epsilon[0]))
    f.write("# Excited sate options\n")
    f.write("cis                 yes\n") # Turn on excited state calculation
    f.write("cistarget           1\n") # Target state of interest (State for which optimization will proceed)
    f.write("cisnumstates        6\n") # Total number of states to be solved
    f.write("cisguessvecs        12\n")
    f.write("# Hardware Information\n")
    f.write("gpu                 4\n")
    f.write("safemode            no\n")
    f.write("# Expert options read the mannual before removing '#'-sign \n")
    f.write("#pcm_scale          1\n")
    f.write("#pcm_grid           lebedev\n")
    f.write("#precision          double\n")
    f.write("#threall            1.0e-15\n")
    f.write("#convthre           3.0e-07\n")
    f.write("#dftgrid            5\n")
    f.write("end")
    f.close()
# ------------------------------------------------------------------------------------------------------------    
# 7. Excited State Gas Phase Optimization
elif ((calc_type == 4) and (cosmo=='n')):
    f = open("{0}_ex_opt.in".format(mol_name), "w")
    f.write("# Job info: {0} Excited state optimization in gas phase\n".format(mol_name))
    f.write("#\n")
    f.write("# {0} coordinate filename (or path) \n".format(mol_name))
    f.write("coordinates         {0}.xyz\n".format(mol_name).lower())
    f.write("# Charge & Multiplicity \n")
    f.write("charge              {0}\n".format(charge))
    f.write("spinmult            {0}\n".format(multiplicity))
    f.write("# Basis-Sets, Level of theory & Type of Job\n")
    f.write("basis               {0}\n".format(basis_set_type))
    f.write("method              {0}\n".format(funcnl_type))
    f.write("run                 minimize\n")
    f.write("new_minimizer       yes\n")
    f.write("# Excited sate of interest\n")
    f.write("cis                 yes\n") # Turn on excited state calculation
    f.write("cistarget           1\n") # Target state of interest (State for which optimization will proceed)
    f.write("cisnumstates        6\n") # Total number of states to be solved
    f.write("cisguessvecs        12\n")
    f.write("# Hardware Information\n")
    f.write("gpus                4\n")
    f.write("safemode            no\n")
    f.write("# Expert options read the mannual before removing '#'sign \n")
    f.write("#precision          double\n")
    f.write("#threall            1.0e-15\n")
    f.write("#convthre           3.0e-07\n")
    f.write("#dftgrid            5\n")
    f.write("end")
    f.close()
# ------------------------------------------------------------------------------------------------------------
# 8. Excited State Implicit Solvent Optimization
elif ((calc_type == 4) and (cosmo=='y')): 
    f = open("{0}_ex_cosmo_opt.in".format(mol_name), "w")
    f.write("# Job info: {0} Excited state optimization in cosmo\n".format(mol_name))
    f.write("#\n")
    f.write("# {0} coordinate filename\n".format(mol_name))
    f.write("coordinates         {0}.xyz\n".format(mol_name).lower())
    f.write("# Charge & Multiplicity \n")
    f.write("charge              {0}\n".format(charge))
    f.write("spinmult            {0}\n".format(multiplicity))
    f.write("# Basis-Sets, Level of theory & Type of Job\n")
    f.write("basis               {0}\n".format(basis_set_type))
    f.write("method              {0}\n".format(funcnl_type).lower())
    f.write("run                 minimize\n")
    f.write("new_minimizer       yes\n")
    f.write("# Solvent model and dielectric constant\n") # Turning on Terachem COSMO
    f.write("pcm                 cosmo\n")
    f.write("epsilon             {0}\n".format(epsilon[0]))
    f.write("# Excited sate options\n")
    f.write("cis                 yes\n") # Turn on excited state calculation
    f.write("cistarget           1\n") # Target state of interest (State for which optimization will proceed)
    f.write("cisnumstates        6\n") # Total number of states to be solved
    f.write("cisguessvecs        12\n")
    f.write("# Hardware Information\n")
    f.write("gpu                 4\n")
    f.write("safemode            no\n")
    f.write("# Expert options read the mannual before removing '#'sign \n")
    f.write("#pcm_scale          1\n")
    f.write("#pcm_grid           lebedev\n")
    f.write("#precision          double\n")
    f.write("#threall            1.0e-15\n")
    f.write("#convthre           3.0e-07\n")
    f.write("#dftgrid            5\n")
    f.write("end")
    f.close()
# ------------------------------------------------------------------------------------------------------------    
# 9. Excited State Gas Phase Frequency calculations
elif ((calc_type == 5) and (cosmo=='n')):
    f = open("{0}_ex_freq.in".format(mol_name), "w")
    f.write("# Job info: {0} Excited state frequency calculations\n".format(mol_name))
    f.write("#\n")
    f.write("# {0} coordinate filename (or path) \n".format(mol_name))
    f.write("coordinates         {0}.xyz\n".format(mol_name).lower())
    f.write("# Charge & Multiplicity \n")
    f.write("charge              {0}\n".format(charge))
    f.write("spinmult            {0}\n".format(multiplicity))
    f.write("# Basis-Sets, Level of theory & Type of Job\n")
    f.write("basis               {0}\n".format(basis_set_type))
    f.write("method              {0}\n".format(funcnl_type))
    f.write("run                 frequencies\n")
    f.write("mincheck            false\n")
    f.write("# Excited sate of interest\n")
    f.write("cis                 yes\n") # Turn on excited state calculation
    f.write("cistarget           1\n") # Target state of interest (State for which optimization will proceed)
    f.write("cisnumstates        6\n") # Total number of states to be solved
    f.write("cisguessvecs        12\n")
    f.write("# Hardware Information\n")
    f.write("gpus                4\n")
    f.write("safemode            no\n")
    f.write("# Expert options read the mannual before removing '#'sign \n")
    f.write("#precision          double\n")
    f.write("#threall            1.0e-15\n")
    f.write("#convthre           3.0e-07\n")
    f.write("#dftgrid            5\n")
    f.write("end")
    f.close()
# ------------------------------------------------------------------------------------------------------------
# 10. Excited State Implicit Solvent Frequency Calculations
elif ((calc_type == 5) and (cosmo=='y')): 
    f = open("{0}_ex_cosmo_freq.in".format(mol_name), "w")
    f.write("# Job info: {0} Excited state frequency calculations in cosmo\n".format(mol_name))
    f.write("#\n")
    f.write("# {0} coordinate filename\n".format(mol_name))
    f.write("coordinates         {0}.xyz\n".format(mol_name).lower())
    f.write("# Charge & Multiplicity \n")
    f.write("charge              {0}\n".format(charge))
    f.write("spinmult            {0}\n".format(multiplicity))
    f.write("# Basis-Sets, Level of theory & Type of Job\n")
    f.write("basis               {0}\n".format(basis_set_type))
    f.write("method              {0}\n".format(funcnl_type).lower())
    f.write("run                 frequencies\n")
    f.write("mincheck            false\n")
    f.write("# Solvent model and dielectric constant\n") # Turning on Terachem COSMO
    f.write("pcm                 cosmo\n")
    f.write("epsilon             {0}\n".format(epsilon[0]))
    f.write("# Excited sate options\n")
    f.write("cis                 yes\n") # Turn on excited state calculation
    f.write("cistarget           1\n") # Target state of interest (State for which optimization will proceed)
    f.write("cisnumstates        6\n") # Total number of states to be solved
    f.write("cisguessvecs        12\n")
    f.write("# Hardware Information\n")
    f.write("gpu                 4\n")
    f.write("safemode            no\n")
    f.write("# Expert options read the mannual before removing '#'sign \n")
    f.write("#pcm_scale          1\n")
    f.write("#pcm_grid           lebedev\n")
    f.write("#precision          double\n")
    f.write("#threall            1.0e-15\n")
    f.write("#convthre           3.0e-07\n")
    f.write("#dftgrid            5\n")
    f.write("end")
    f.close()
# -------------------------------------------------------------------------------------------------------------
print('Task Completed Successfully')
print('Buy the developer a beer')