[CP2K:5290] Re: Implementing new functionals

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon May 19 10:40:07 UTC 2014


range separated hybrids are not implemented in the atomic code.
We can therefore not optimize pseudopotentials for such functionals.  
>From experience I would suggest to use pseudpotentials for PBE0
(1. choice) or even PBE (2. choice), but don't mix them.

Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  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: cp... at googlegroups.com
From: August Melcher 
Sent by: cp... at googlegroups.com
Date: 05/16/2014 09:17PM
Subject: [CP2K:5290] Re: Implementing new functionals

This may be getting ahead of myself a bit, but what pseudopotential should I use with wB97X-V? Should I make one using the ATOM program or will one of the existing pseudopotentials work fine?  
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