[CP2K-user] [CP2K:13924] Pseudopotentials for M06 calculations

[Massimo Bocus]

Dear Hutter,

Thank you very much, I will try it and in case run some tests to evaluate
how an optimization of the pseudopotentials affects the results.

Regards,
Massimo

On Fri, 18 Sep 2020 at 16:00, <hut... at chem.uzh.ch> wrote:

> Hi
>
> probably the best you can do is to take the PBE0 pseudopotentials:
>
> https://github.com/juerghutter/GTH/blob/master/PBE0/POTENTIAL
>
> Depending on the elements you need, reoptimizing for M06 would be
> a task of minutes to days.
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie C                FAX   : ++41 44 635 6838
> Universität Zürich                   E-mail: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: "cp2k" <cp... at googlegroups.com>
> From: "Massimo Bocus"
> Sent by: cp... at googlegroups.com
> Date: 09/18/2020 03:23PM
> Subject: [CP2K:13923] Pseudopotentials for M06 calculations
>
> Dear CP2K users/developers,
>
> I would like to perform some calculations with CP2K using the hybrid M06
> functional. However, it is not obvious to me which set of pseudopotentials
> should be used to obtain correct results from the calculation, as there are
> none specific for the Minnesota functionals family.
>
> Thanks in advance,
> Massimo
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