[CP2K:3194] DKH relativistic effect with spin-orbit interaction ?

hut... at pci.uzh.ch hut... at pci.uzh.ch
Mon Apr 11 08:14:29 UTC 2011


the DKH code is scalar relativistic only. Note that this part
of the code has been disabled in recent versions due to 
maintenance issues.


Juerg Hutter 

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: Hanning Chen 
Sent by: cp... at googlegroups.com
Date: 04/11/2011 07:02AM
Subject: [CP2K:3194] DKH relativistic effect with spin-orbit interaction ?

Dear Cp2k community,

  I am wondering whether the Douglas-Kroll-Hess relativistic effect implemented in CP2k includes spin-orbit interaction?

  In other words, does the DKH Hamiltonian have one or two components?

Hanning Chen

Department of Chemistry
Northwestern University
Evanston, IL 60091
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