[CP2K:3197] DKH relativistic effect with spin-orbit interaction ?

hut... at pci.uzh.ch hut... at pci.uzh.ch
Mon Apr 11 15:36:42 CEST 2011


No 

--------------------------------------------------------------
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 03:35PM
Subject: Re: [CP2K:3197] DKH relativistic effect with spin-orbit interaction ?

Dear Juerg,

  Thanks for your clarification. Is there any way to account for the spin-orbit interaction in CP2k?

 Hanning


On Mon, Apr 11, 2011 at 3:14 AM,  <hut... at pci.uzh.ch> wrote:
 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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