[CP2K:6000] Relativistic Effect Included in Basis Sets ?

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Jan 13 12:46:28 UTC 2015

It is in the pseudopotential. Check the literature.


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: Linus.Xing 邢登辉 
Sent by: cp... at googlegroups.com
Date: 01/13/2015 01:19PM
Subject: [CP2K:6000] Relativistic Effect Included in Basis Sets ?

As the subject says, is the Relativistic Effect Included in Basis Sets, like the Pt, Au, heavy atoms ?
Best wishes


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