[CP2K-user] [CP2K:19621] Invoking B97-3C in CP2K

[Daniel Count]

Has the above input by Thomas K. ever been validated, e.g. for the water 
dimer binding energy, against the results of the reference implementation 
of "B97-3c" by Grimme provided in QC codes like ORCA?

Thomas Kühne schrieb am Freitag, 17. März 2023 um 20:43:39 UTC+1:

> Dear Li, 
>
> yes we are typically using the BLYP GTH pseudopotentials. 
>
> Greetings, 
> Thomas Kühne
>
> Am 13.03.2023 um 07:16 schrieb flytomoo... at gmail.com <
> flytomoo... at 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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> .
>
>
>
>
> ==============================
> 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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