[DFTB-Plus-User] Question about molecular orbital
Bálint Aradi
aradi at uni-bremen.de
Fri Nov 17 14:01:57 CET 2017
Dear Xuechen Zheng,
> I would like to output the molecular orbital coefficient but I failed
> to find them in the output files. Could you tell me that how can I get
> the coefficient?
You have to activate the eigenvector printing:
Analysis {
WriteEigenvectors = Yes
EigenvectorsAsTxt = Yes
}
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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