QM/MM calculation: how to extract spin population analysis

Matt W mattwa... at gmail.com
Fri Jun 16 17:45:01 UTC 2017

The fact you are running QMMM has no bearing on the QM output. 

If you set print level to medium you should get Mulliken spin populations, 
S^2 and total integrated spin density values.

On Friday, June 16, 2017 at 4:54:47 PM UTC+1, user1234 wrote:
> 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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