Multiplicity for Magnetic properties

Mengjia He mengjiah... at gmail.com
Fri Nov 17 15:23:47 CET 2017


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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