[CP2K-user] [CP2K:13923] Pseudopotentials for M06 calculations

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Sep 18 14:00:06 UTC 2020


probably the best you can do is to take the PBE0 pseudopotentials:


Depending on the elements you need, reoptimizing for M06 would be
a task of minutes to days.


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, 
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