[CP2K-user] [CP2K:14745] GTH pseudopotential for B, C, N, F, P, S, Cl elements based on OLYP

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Feb 11 12:41:50 UTC 2021


constructing those GTH PP will probably take about one day
of work. You can use the information available at


However, you will most likely see no real differences in your
calculations for these elements if you are using the BLYP potentials.


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: "fy... at gmail.com" 
Sent by: cp... at googlegroups.com
Date: 02/11/2021 01:07PM
Subject: [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!

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