[DFTB-Plus-User] Specify Spin State

Bálint Aradi aradi at uni-bremen.de
Wed Dec 2 11:10:02 CET 2015


Dear Lin,

> 
> I’m new to DFTB+. If I want to specify Spin State to have multiplicity of 5, then in the input do I just write as following? Any other keyword specifications related?
> 
> SpinPolarisation = Colinear {
>   UnpairedElectrons = 4
> }

Yes, that should be fine.

  Best regards,

  Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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