Pseudopotentials for M06 calculations

[Massimo Bocus]

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

[hut...@chem.uzh.ch]

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...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>
From: "Massimo Bocus"
Sent by: cp...@googlegroups.com
Date: 09/18/2020 03:23PM
Subject: [CP2K:13923] Pseudopotentials for M06 calculations

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[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

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