[DFTB-Plus-User] Vibrational Spectrum question

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Fri Mar 19 17:05:33 CET 2010


David L. Azevedo,

> In recent e-mails of dftb-plus-user list I found that there is a development
> tool to calculate vibrational frequencies. I would appreciate very much 
> if I could test these codes too.

  We are polishing our release candidate 1.1, which should go online
next week (provided we do not find any major bugs in there). This one
calculates the hessian, from which you can derive the frequencies with
an additional tool (which will be included as well). I'll send a mail to
the mailing list, when it is available.

  Cheers

    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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