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?
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