[CP2K-user] [CP2K:16871] Invoking B97-3C in CP2K

[Thomas Kühne]

Dear Ana, 

the correct usage of B97-3c within CP2K is best described in Perlt, Ray, Hansen, Malberg, Grimme & Kirchner, J. Chem. Phys. 148, 193835 (2018). 
Even though not fully identical with the receipt of Grimme the following section with the standard TZVP basis set is the closest: 

&FORCE EVAL 

	&DFT

		&XC

			&XC FUNCTIONAL

				&BECKE97
					PARAMETRIZATION B97-3c 

					SCALE C 1.0
					SCALE X 1.0

				&END BECKE97

			&END XC FUNCTIONAL 

			&vdW POTENTIAL

				DISPERSION FUNCTIONAL PAIR POTENTIAL 

				&PAIR POTENTIAL

					TYPE DFTD3(BJ)
					PARAMETER FILE NAME dftd3.dat 

					REFERENCE FUNCTIONAL B97-3c

					R CUTOFF 7.93766
					CALCULATE C9 TERM
					SHORT RANGE CORRECTION

				&END PAIR POTENTIAL 

			&END vdW POTENTIAL

		&END XC 

	&END DFT

&END FORCE EVAL 

In conjunction with the MOLOPT basis sets you are using in my group we use DZVP-MOLOPT-SR as default … 

Best, 
Thomas Kühne

> Am 20.04.2022 um 17:08 schrieb awer... at gmail.com <aweresiuk at 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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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

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