[Wien] infrared/Raman spectra...

[Peter Blaha]

IR and Raman means first:   phonon calculations (Gamma only).

This can be done

either by creating the corresponding displacements by hand and also setup/diagonalize the
dynamical matrix yourself   or (much better)

together with external programs like   phonon (expensive) or  phonopy (free).
See "unsupported software" at www.wien2k.at

This will only give you the IR/raman frequencies.
For raman intensities I know some papers by C.Ambrosch-Draxl et al. (PRB ?),
where she describes it (using "optics" for variuos frozen phonons).
Search for "Ambrosch and raman".

Am 28.07.2012 11:25, schrieb Pradeep Kumar:
> Dear Wien2k Users,
>
> Is it possible to calculate infrared absorption and Raman spectra
> (i.e. Intensity vs. Raman shift)
> using Wien2k 11.1 version?.
>
> Is there any other utility programme regarding this?
>
> If anybody knows this one, please help me.
>
> thanks in advance.......
>
> Pradeep Kumar
> Research Scholar
> University of Delhi
> India
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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