[Wien] infrared/Raman spectra...

[Pradeep Kumar]

thanks Prof. Peter Blah

On Sun, Jul 29, 2012 at 1:16 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at> wrote:
> 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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>> Wien at zeus.theochem.tuwien.ac.at
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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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-- 
Pradeep Kumar
India