Multiplicity for Magnetic properties
Mengjia He
mengjiah... at gmail.com
Fri Nov 17 14:23:47 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. 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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