[DFTB-Plus-User] Vibrations

[Bálint Aradi]

Dear Lingyun,

>    I want to calculate the vibration spectrum for charge-transfer complexes. Is
>     it available for the current DFTB+ version? From the home websit of DFTB+ I
>     see that it will be added vibration calulations in version 1.1 . When will
>     this new version be released?


  The calculation of the vibrations (or at least numerical second
derivatives) should get part of the next release. This was unfortunately
a little bit delayed by a few issues, but we hope to make it accessable
end of this month.

  Best regards,

    Bálint



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


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