PySCF interface retrieves incorrect atomic numbers if ECPs are used

dftd3 / simple-dftd3

reimplementation of the DFT-D3 program

https://dftd3.readthedocs.io

GNU Lesser General Public License v3.0

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

Closed awvwgk closed 3 days ago

awvwgk commented 2 weeks ago

See https://github.com/dftd4/dftd4/issues/247

marvinfriede commented 3 days ago

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).