balint.aradi at bccms.uni-bremen.de
Wed Sep 3 11:07:56 CEST 2008
> 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.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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