[molpro-user] About the SOC calculation

der Anbeter des Geistes 945129408 at qq.com
Thu Jul 27 18:31:33 CEST 2017


Dear Molpro users
My Name is Zhaochongyang. I read the SOC section in the Manual, I want to konw what is the differences of the Calculation of SO integrals  and Calculation of individual SO matrix elements  . In additional, how to set the 2×MS value for a specific System in order to calculate the SO Matrix elements, for example, a iron Atom with d6 configuration. Does the MS for iron Atom with d6 configuration is 4*0.5=2?
Thanks for some users answer!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20170728/0a40049c/attachment.html>


More information about the Molpro-user mailing list