[CP2K-user] [CP2K:14745] GTH pseudopotential for B, C, N, F, P, S, Cl elements based on OLYP

[Krack Matthias (PSI)]

Hi Fangyong

The difference between the BLYP and OLYP GTH PPs is most likely quite small. This also means that the optimisation of the OLYP GTH PPs starting from the BLYP parameter sets will be very quick.

Matthias

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von fy... at gmail.com
Gesendet: Donnerstag, 11. Februar 2021 13:08
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:14745] GTH pseudopotential for B, C, N, F, P, S, Cl elements based on OLYP

Dear CP2K developer,

Is it possible to add GTH pseudopotentials based on OLYP for B, C, N, F,  P, S, Cl? I only see GTH-OLYP for O and H.

Thank you!

Fangyong
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