QM/MM calculation: how to extract spin population analysis

user1234 chri... at gmail.com
Fri Jun 16 15:54:47 UTC 2017


Hello, I'm running QM/MM with CP2K Quickstep. 

I have a complicated metalloprotein system, whose QM region has a total 
spin multiplicity
of 5, 
I was wondering if someone could indicate how to do perform a spin 
population analysis from
my CP2K output.

?
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