[CP2K:9138] DFTB3 in CP2K

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Jun 21 07:12:07 UTC 2017


yes, only the diagonal version of DFTB3 is available in CP2K.


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: Sun Tao 
Sent by: cp... at googlegroups.com
Date: 06/20/2017 08:43PM
Subject: [CP2K:9138] DFTB3 in CP2K

Dear experts:
I am wondering is there full DFTB3 framework implemented in CP2K? As of version 4.1 I only see there is an option of DIAGONAL_DFTB3. Is that only the diagonal version of DFTB3 available for CP2K?
Thanks ~


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