[CP2K-user] [CP2K:14851] Using DFT-D3(BJ) during QM/MM calculations

[Dawid das]

Hi,

You might want to go through this paper:
https://pubs.acs.org/doi/pdf/10.1021/jp3060944.
They perform AIMD for a chromophore of fluorescent proteins which is
electrostatically embedded in the protein environment
so they must also account for vdW interaactions between QM and MM
subsystems at LJ model.
They compare using both BLYP and BLYP+D3 for QM region, so it should be
fine. They also use CP2K.
Best wishes,
Dawid

wt., 2 mar 2021 o 11:02 Amami Haruka <amami... at gmail.com> napisał(a):

> When running AIMD, I usually add DFT-D3(BJ) dispersion correction to
> account for the lack of dispersion when running at the level of
> BLYP/TZVP-MOLOPT-GTH.
>
> &VDW_POTENTIAL
>         POTENTIAL_TYPE PAIR_POTENTIAL
>         &PAIR_POTENTIAL
>           PARAMETER_FILE_NAME dftd3.dat
>           TYPE DFTD3(BJ)
>           REFERENCE_FUNCTIONAL BLYP
>         &END PAIR_POTENTIAL
>       &END VDW_POTENTIAL
>
> However, 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.
> For cp2k, is the dispersion between the atoms in the QM region taken into
> account by the Lennard-Jones potential, or one would need to add dispersion
> correction via DFT-D3(BJ)?
> Thank you.
>
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