Dear Amber user,
I’m interested in using Amber/Gaussian to do QM/MM calculations at the level BLYP/Def2SVP. When using Gaussian, I usually need to add DFT-D3(BJ) dispersion correction to account for the dispersion interactions.
I wonder if I would still need DFT-D3(BJ) during QM/MM calculation? The dispersion between the QM region and the MM region or between the atoms in the MM region is taken into account by Lennard-Jones potential.
Is the dispersion between the atoms in the QM region taken into account by the Lennard-Jones potential as well, or one would need to add dispersion correction via DFT-D3(BJ)?
I noticed that the keyword to add dispersion interactions is not included in the amber/Gaussian interface so I assume that it is not needed but I’m not too sure about that.
Kind regards,
Zhiyi Wu
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Received on Tue Mar 02 2021 - 02:30:02 PST
