Provide flexible PySCF wrapper to set custom damping parameters

dftd3 / simple-dftd3

reimplementation of the DFT-D3 program

https://dftd3.readthedocs.io

GNU Lesser General Public License v3.0

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Provide flexible PySCF wrapper to set custom damping parameters #40

Closed awvwgk closed 1 year ago

awvwgk commented 1 year ago

Currently the PySCF wrapper can only load parameters from the internal storage of the library and has no option to override parameters when setting up the dispersion correction.