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[Feature Request]: Add option for new DFT-D4 parameters #26

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ajhoffman1229 opened this issue Aug 16, 2024 · 1 comment
Open

[Feature Request]: Add option for new DFT-D4 parameters #26

ajhoffman1229 opened this issue Aug 16, 2024 · 1 comment

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@ajhoffman1229
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The Grimme group has released an updated and re-parameterized version of their dispersion correction, DFT-D4. Would it be possible to add this new parameterization to this torch implementation?
@corochann
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I'm sorry to say that for now we have no plan to support DFT-D4, although it sounds very interesting & useful.

Grimme group also released pytorch implementation recently it may be nice to check it too.
https://x.com/GrimmeLab/status/1823733607493779641

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@corochann @ajhoffman1229