[CP2K-user] [CP2K:19623] Invoking B97-3C in CP2K

Thomas Kühne tkuehne at gmail.com
Mon Dec 4 09:10:00 UTC 2023
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In the paper by Perlt, Ray, Hansen, Malberg, Grimme & Kirchner, J. Chem. Phys. 148, 193835 (2018), 
the implementation of B97-3c was compared to ORCA, since one the corrections is recommended to 
be used in conjunction with the mTZVP that differs from the ones employed in CP2K. 
The summary of the comparison, which you will find in the SI of the aforementioned paper, reads as: 
"While the mean signed deviation is similar for both basis sets (ORCA: 0.06 kcal mol−1, 

CP2K: −0.06 kcal mol−1), the mean absolute deviation is significantly larger if the 

TZVP-GTH basis set in CP2K is used (ORCA: 0.28 kcal mol−1, CP2K: 0.44 kcal mol−1)."

Greetings, Thomas Kühne  


> Am 02.12.2023 um 03:35 schrieb Daniel Count <daniel.f.count at gmail.com>:
> 
> 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 <http://gmail.com/> <flytomoo... at gmail.com <applewebdata://FEB52F42-C411-46CF-8FB1-01857087B825>>:
>> 
> 
>> 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 <>>:
>>> 
>> 
>>> 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 <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... at upb.de <applewebdata://FEB52F42-C411-46CF-8FB1-01857087B825>
> +49/(0)5251/60-5726 <tel:+49%205251%20605726>
> 
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