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