[CP2K-user] [CP2K:16869] Invoking B97-3C in CP2K

[awer...@gmail.com]

Dear CP2K Developers and Users,

I would like to kindly ask you about the way of using B97-3C to get close 
to original definition.

I use the following sections along with TZVP-MOLOPT-GTH basis set, but I am 
not sure if I am correct:

&XC
        &XC_FUNCTIONAL  
                 &BECKE97
                    PARAMETRIZATION B97-3C
                 &END BECKE97
        &END XC_FUNCTIONAL

        &vdW_POTENTIAL
         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
        &PAIR_POTENTIAL
         TYPE DFTD3(BJ)
          CALCULATE_C9_TERM .TRUE.
          REFERENCE_C9_TERM .TRUE.
          LONG_RANGE_CORRECTION .TRUE.
          PARAMETER_FILE_NAME  ./dftd3.dat
          VERBOSE_OUTPUT .TRUE.
          REFERENCE_FUNCTIONAL BECKE97
       &END PAIR_POTENTIAL
       &END vdW_POTENTIAL
...

Should I define DFTD3(BJ) with BECKE97 parametrization?
Should I use the pseudopotentials defined for PBE?
Am I doing anything wrong here? Could anybody comment on this, please?
Any additional tricks are needed here?

With best wishes,
Ana

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