Dear CP2K Developers and Users,<div><br></div><div>I would like to kindly ask you about the way of using B97-3C to get close to original definition.</div><div><br></div><div>I use the following sections along with TZVP-MOLOPT-GTH basis set, but I am not sure if I am correct:</div><div><br></div><div>&XC</div><div>        &XC_FUNCTIONAL  <br>                 &BECKE97<br>                    PARAMETRIZATION B97-3C<br>                 &END BECKE97<br>        &END XC_FUNCTIONAL<br></div><div><br></div><div>        &vdW_POTENTIAL<br>         DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br>        &PAIR_POTENTIAL<br>         TYPE DFTD3(BJ)<br>          CALCULATE_C9_TERM .TRUE.<br>          REFERENCE_C9_TERM .TRUE.<br>          LONG_RANGE_CORRECTION .TRUE.<br>          PARAMETER_FILE_NAME  ./dftd3.dat<br>          VERBOSE_OUTPUT .TRUE.<br>          REFERENCE_FUNCTIONAL BECKE97<br>       &END PAIR_POTENTIAL<br>       &END vdW_POTENTIAL<br></div><div>...</div><div><br></div><div>Should I define DFTD3(BJ) with BECKE97 parametrization?</div><div>Should I use the pseudopotentials defined for PBE?</div><div>Am I doing anything wrong here? Could anybody comment on this, please?</div><div>Any additional tricks are needed here?</div><div><br></div><div>With best wishes,</div><div>Ana</div><div><br></div>

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