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

hut... at pci.uzh.ch hut... at pci.uzh.ch
Mon Apr 11 10:14:29 CEST 2011


Hi

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

regards

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?
 
  Thanks.

Hanning Chen

Department of Chemistry
Northwestern University
Evanston, IL 60091
  
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