[CP2K:9689] Multiplicity for Magnetic properties

蒋宁 jiangni... at 163.com
Sun Nov 19 02:10:14 CET 2017


(24*5 -16*5)+1








在 2017-11-17 22:23:47,"Mengjia He" <mengjiah... at gmail.com> 写道:

Dear all, 


I'm trying to run MD for ferrihydrite. After setting the spin orbits of Fe(+3) in BS section, I'm confused about MULTIPLICITY part. 


In my system, there're 24*5 single electrons in alpha and 16*5 single electrons in beta. So, may I kindly ask you that the MULTIPLICITY = (24*5+16*5)+1 or   (24*5 -16*5)+1 ?


Cheers,


Mengjia







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