[DFTB-Plus-User] Vibrations

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Wed Sep 3 11:07:56 CEST 2008

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,


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

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