[CP2K:9829] Pseudopotential and basis for mental ions

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Jan 5 08:32:04 UTC 2018


experience has shown (see also literature) that it is better to use
the 9 and 10 electron pseudopotentials for this type of simulations.


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: Ke Zhou 
Sent by: cp... at googlegroups.com
Date: 01/04/2018 03:52PM
Subject: [CP2K:9829] Pseudopotential and basis for mental ions

                 Dear All,
I want to simulation mental ions hydration in water. The ions include Na+, K+, Ca2+, Mg2+. 
Here, I want to use GTH-PBE-q1 or q2 pseudopotential and q1 or q2 basis. But only Mg2+ can be found the pseudopotential and basis in CP2K/data file (GTH-PBE-q2, DZVP-GTH-PBE-q2).
(1)   How can I get pseudopotential and basis for other ions?
(2)   Can I use full valance electrons pseudopotential and basis to simulation ions? And what special settings should be considered?
Justin Zhou
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