[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!
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