[CP2K:4031] bromine basis set

hut... at pci.uzh.ch hut... at pci.uzh.ch
Mon Sep 17 09:32:13 UTC 2012


in BASIS_SET and in BASIS_MOLOPT you can find DZVP type Br
basis sets. If these basis sets are not adequate or good enough
for your simulation, you have to develop your own basis.



Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: anirban mondal 
Sent by: cp... at googlegroups.com
Date: 09/15/2012 12:23PM
Subject: [CP2K:4031] bromine basis set

      Dear GTH,
                  I am interested in simulation of some ionic liquids having bromide as anion with normal basis set(TZV2P-GTH). But there is no TZV2P-GTH basis set for bromine in GTH_BASIS_SETS. Can you provide?  


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