[CP2K:10068] DFTB3 SK_FILE fromat

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Mar 7 09:19:40 UTC 2018


please note that CP2K is not supporting all variants of the
DFTB Hamiltonian. 
It will probably be possible to read those files, but the
calculation will not be fully consistent with the DFTB3 method.


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: Sal 
Sent by: cp... at googlegroups.com
Date: 03/06/2018 08:20PM
Subject: [CP2K:10068] DFTB3 SK_FILE fromat

Dear CP2K Developers/Users,I was wondering if the DFTB3-3OB parameter files provided at https://www.dftb.org/parameters/download/3ob/3ob-3-1-cc/ can be directly used in CP2K without any modification.  Thanks for your time,Saleh


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