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.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170616/69992603/attachment.htm>

More information about the CP2K-user mailing list