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Add dispersion corrections to PySCF interface #365

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mkrompiec opened this issue Mar 13, 2023 · 2 comments
Closed

Add dispersion corrections to PySCF interface #365

mkrompiec opened this issue Mar 13, 2023 · 2 comments
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documentation-needed needs-testing

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@mkrompiec
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For example via https://github.com/ajz34/vdw ?
@RagnarB83
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It's a good idea, did not even realize that there are no dispersion corrections in PySCF by default.
I have done a very quick implementation of this library in branch NEW.
Should work when providing dispersion keyword to PySCFTheory.
Options are: 'D3', 'D4', 'TS' and 'MBD'.

Needs to be tested

@mkrompiec
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Awesome, thanks!

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@mkrompiec @RagnarB83