[CP2K-user] [CP2K:19142] When to use LSD option?

Niharendu Choudhury niharc2007 at gmail.com
Wed Jul 26 08:01:57 UTC 2023

Hi CP2K experts,
I have a system in which a metal ion and water molecules are there.
My metal ion has different oxidation states and accordingly different 
number of unpaired electron/s (which gives me different multiplicity). So I 
have CHARGE and MULTIPLICITY KEYWORDS to specify these two in the input 
file. Then, should I use LSD, if MULTIPLICITY is not equal to one?

Can anybody clarify it. 


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