[DFTB-Plus-User] LRC option for triplet states

Bálint Aradi aradi at uni-bremen.de
Tue Jul 13 12:22:52 CEST 2021


Dear Anant,

> I am getting the following error message: "Invalid symmetry value
> 'Triplet' (only 'Singlet' for LC-DFTB)."

That is not an input error, but a missing feature in DFTB+. It is
currently worked on, so I hope to have that feature soon in the official
code.

  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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