[CP2K-user] [CP2K:18557] Invoking B97-3C in CP2K

[Thomas Kühne]

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 <flytomoonhaiyou12 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 <http://gmail.com/> <awer... at gmail.com <applewebdata://539981C2-1238-46F1-9E23-CC80C2F438C7>>:
>> 
> 
>> 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 <applewebdata://539981C2-1238-46F1-9E23-CC80C2F438C7>
> +49/(0)5251/60-5726 <tel:+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.kuehne at upb.de
+49/(0)5251/60-5726

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