Raman spectroscopy

Florian Schiffmann flosch... at gmail.com
Wed Jun 26 15:48:42 CEST 2013


Hi Daria,

as far as I know, there is currently no work going on in this direction. 
The problem is that there is currently nobody working on LR properties, 
i.e. there won't be analytical polarizabilities in the near future and thus 
no straightforward Raman spectra.
Nevertheless, there is the possibility of computing the Ranman spectra 
numerically as CP2K provides the option of a periodic electric field. Using 
this option you could get polarizabilities by numerical differentiation and 
from there compute the Raman intensities of the normal mode of interest.

Cheers
Flo
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