Unpaired spins

Matt W mattwa... at gmail.com
Tue Jul 11 22:27:36 CEST 2017


Hi,

you'll want to explore the infamous BS 
<https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/BS.html> 
setting. If you search for BS in the forum you should find some ideas. 
Probably a bit of trial and error needed.

Matt

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
>
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