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PySCF interface retrieves incorrect atomic numbers if ECPs are used #72

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awvwgk opened this issue Jul 9, 2024 · 1 comment
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PySCF interface retrieves incorrect atomic numbers if ECPs are used #72

awvwgk opened this issue Jul 9, 2024 · 1 comment
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bug Something isn't working python related to the Python API

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@awvwgk
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awvwgk commented Jul 9, 2024

See dftd4/dftd4#247
@awvwgk awvwgk added bug Something isn't working python related to the Python API labels Jul 9, 2024
@marvinfriede
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Actually, D3 does not use mol.atom_charges(), but instead correctly uses the atomic symbols to retrieve the charge. The conversion is correct (see here).

@awvwgk awvwgk closed this as completed Jul 26, 2024
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