[DFTB-Plus-User] Vibrational Spectrum question

[Markus Kaukonen]

Hei,

It is also possible to use ASE package for the vibrational frequencies.
https://wiki.fysik.dtu.dk/ase/

If one gets dipole moment of a given geometry by DFTB+ one can also
calculate the
IR intensities by ASE.

Terveisin Markus

On 19 March 2010 18:05, Bálint Aradi <balint.aradi at bccms.uni-bremen.de> wrote:
> 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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>
>



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