MULTIPLICITY for ferromagnetic

Mengjia He mengjiah... at gmail.com
Fri Nov 17 15:59:19 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. May I kindly ask you that:


S = (# of alpha electrons)(+1/2) + (# of beta electrons)(-1/2) , 

Multiplicity = |2S| + 1, 

so MULTIPLICITY =   (24*5 *-*16*5)+1. 


Am I right?


Cheers,


Mengjia



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