[CP2K-user] [CP2K:16428] B97GRIMME vs B97_GRIMME

[Thomas Kühne]

Dear Joe, 

this should be correct. However, be aware that this is a reparametrization of the original B97 XC functional 
to be used in conjunction with the D3 correction. In CP2K that latter has to be explicitly enabled, it is not 
implicit when just activating activating B97_GRIMME. 

Greetings, 
Thomas

> Am 31.12.2021 um 21:24 schrieb mdsimula... at gmail.com <mdsimulationgroup at gmail.com>:
> 
> Hi,
> 
> Are B97GRIMME and B97_GRIMME the same thing...they are found here: https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/BECKE97.html
> 
> Thanks,
> Joe
> 
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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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