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cuanto / libdftd3

A python wrapper for https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3
GNU General Public License v3.0
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Joint effort for DFT-D3 / PySCF integration? #1

Open awvwgk opened 2 years ago

awvwgk commented 2 years ago

I started adding support for PySCF in my D3 reimplementation, see https://dftd3.readthedocs.io/en/latest/api/pyscf.html. However, I'm not really a PySCF user and not 100% sure whether this implementation will meet the need of PySCF users to compute dispersion energies.

Are you interested to join the effort at @dftd3 to provide a D3 implementation with integration to PySCF?

hebrewsnabla commented 2 years ago

I think https://github.com/ajz34/vdw is also a good integration of D3/D4 in PySCF. It has already integrated simple-dftd3 and dftd4, and has very recent updates.

awvwgk commented 2 years ago

Thanks for the tip, I'll have a look.