[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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