Dear Juerg, Thanks for your clarification. Is there any way to account for the spin-orbit interaction in CP2k? Hanning <div class="gmail_quote">On Mon, Apr 11, 2011 at 3:14 AM, <<a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a>> wrote: <blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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 : <a href="tel:%2B%2B41%2044%20635%204491" value="+41446354491">++41 44 635 4491</a> Physical Chemistry Institute FAX : <a href="tel:%2B%2B41%2044%20635%206838" value="+41446356838">++41 44 635 6838</a> University of Zurich E-mail: <a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zurich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: ----- To: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> From: Hanning Chen Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> Date: 04/11/2011 07:02AM Subject: [CP2K:3194] DKH relativistic effect with spin-orbit interaction ? <div><div></div><div class="h5"> 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 </div></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. </blockquote></div>