[CP2K:6714] Specifying maximum angular momentum in DFTB calculations.

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Jun 30 08:12:30 UTC 2015


no this can only be handled through the parameter file.
See the sisi-d vs sisi files.


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: cp... at googlegroups.com
From: Bastian Schaefer 
Sent by: cp... at googlegroups.com
Date: 06/29/2015 01:57PM
Subject: [CP2K:6714] Specifying maximum angular momentum in DFTB calculations.


is it possible to specify the maximum angular momentum (s, p, d e, f,....) used for the valence orbitals in DFTB calculations?



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