Unpaired spins

Matt W mattwa... at gmail.com
Tue Jul 11 20:27:36 UTC 2017


you'll want to explore the infamous BS 
setting. If you search for BS in the forum you should find some ideas. 
Probably a bit of trial and error needed.


On Tuesday, July 11, 2017 at 10:21:16 PM UTC+2, Anthony Debellis wrote:
> Dear All,
> I am studying a system which has separate structures containing a Cu atom 
> and an NO molecule.  How can I indicate an atomic guess which places an 
> unpaired spin on each of Cu (+2 ion) and NO molecule in singlet and triplet 
> biradical states?
> Anthony
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170711/97f1b59b/attachment.htm>

More information about the CP2K-user mailing list