[DFTB-Plus-User] frequency calculation in DFTB+

[Ben Hourahine]

Hello Anne-Marie,

I'm not sure if anyone replied to your email. Do you want
harmonic frequencies or from autocorrelation?

dftb+1.1 will have Hessian calculation for harmonic modes
implemented. Hopefully the release time for this will be
in the next few weeks. Otherwise, if you have a long MD
trajectory I can send you some code to calculate the
velocity autocorrelation.

Anne-Marie Kelterer wrote:
> Dear users, dear developers,
> 
> is there a possibility to calculate frequencies in DFTB+ ?
> 
> I read something in the archives, but would need the program.
> 
> Thanks, Anne-Marie
> 
> --
> ----------------------------
> Ass.Prof. Dr. Anne-Marie Kelterer
> Institute of Physical and Theoretical Chemistry
> Graz University of Technology
> Technikerstr.4/I, A-8010 Graz, Austria
> Tel: +43 316 873 8223, Fax: +43 316 873 10 8223
> kelterer at tugraz.at
> 
> 
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     Dr. B. Hourahine, SUPA, Department of Physics,
   University of Strathclyde, John Anderson Building,
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