[CP2K-user] [CP2K:18536] Invoking B97-3C in CP2K

[flytomoo...@gmail.com]

Dear Prof. Kühne, 

May I ask that if your group members specially optimize the GTH 
pseudopotentials for the B97-D functional (for the usage of B97-3c), or 
directly use the existing GTH pseudopotentials optimized for other 
functionals (e.g., BLYP, BP, or PBE)? Thanks in advance !

Sincerely,
Li

在2022年4月21日星期四 UTC+8 05:33:10<Thomas Kühne> 写道：

> 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 <awer... 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... at upb.de
> +49/(0)5251/60-5726 <+49%205251%20605726>
>
>

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