[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,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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