[CP2K-user] Using DFT-D3(BJ) during QM/MM calculations
Amami Haruka
amami... at gmail.com
Tue Mar 2 10:02:26 UTC 2021
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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