MULTIPLICITY for ferromagnetic

Mengjia He mengjiah... at
Fri Nov 17 14:59:19 UTC 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?



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list