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
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).
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
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