Dispersion energy contribution

grimme-lab / dxtb

Efficient And Fully Differentiable Extended Tight-Binding

https://dxtb.readthedocs.io

Apache License 2.0

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Dispersion energy contribution #5

Closed awvwgk closed 2 years ago

awvwgk commented 2 years ago

Since DFTB/xTB are derived from semi-local DFT they don't include dispersion interactions by default. However, those are crucial for any larger systems, especially intramolecular NCIs like present in conformers.

Fortran reference implementations:

DFT-D4: dftd4/dftd4
DFT-D3: awvwgk/simple-dftd3

Pytorch implementations

DFT-D3: pfnet-research/torch-dftd

awvwgk commented 2 years ago

Should be resolved with https://github.com/awvwgk/tad-dftd3