Unpaired spins

Anthony Debellis adebe... at gmail.com
Tue Jul 11 20:21:15 UTC 2017

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?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170711/06061415/attachment.htm>

More information about the CP2K-user mailing list