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#1 2021-02-24 15:28:10

Registered: 2020-10-16
Posts: 2

DFT-D3 Interface

I would love to be able to run some calculations in OpenMolcas with Grimme's D3 dispersion correction to the energy and gradients, but I'm not much of a developer myself. Is there a chance that this method might be implemented in Molcas/OpenMolcas in the future, or possibly that Molcas/OpenMolcas could interface with the existing DFT-D3 code?


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