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Add Atomic Partitioning Weight Modifications #68

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wavefunction91 opened this issue Aug 9, 2023 · 0 comments · May be fixed by #70

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wavefunction91 commented Aug 9, 2023 •

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Add the following weight partition schemes:

Becke (w/ and w/o atomic size adjustments https://doi.org/10.1063/1.454033
Strattman-Scuseria-Frisch https://doi.org/10.1016/0009-2614(96)00600-8
Laqua-Kussmann-Ochsenfeld https://doi.org/10.1063/1.5049435
Delley https://doi.org/10.1063/1.458452 Delley partitioning #60
Franchini-Philipsen-Visscher https://doi.org/10.1002/jcc.23323 Franchini et al atomic partitioning #69

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Add Atomic Partitionings #70

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