[CP2K-user] [CP2K:14747] GTH pseudopotential for B, C, N, F, P, S, Cl elements based on OLYP

[Fangyong Yan]

Dear Professors Hutter and Matthias,

I will try to construct GTH-OLYP for B, C, N, F, P, S, Cl elements based on
the BLYP parameters.

Because GTH-OLYP is available for O and H, I will first work on O and H.
Once I construct the GTH-OLYP for these two elements, I will compare it to
the CP2K values, and if it matches, I will continue to construct other
elements. However, if it does not match, I will ask for your further help.

Thanks so much!

Fangyong

On Thu, Feb 11, 2021 at 9:26 AM Krack Matthias (PSI) <matthi... at psi.ch>
wrote:

> 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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