Dear all,

Briefly, im trying to calculate raman spectra of molecules that are fixed within a material. The qchem output gives only the activity and depolarization ratio, but i am interested, for example in the spectrum obtained when shining x-polarized light on the molecule and measuring the y-polarized raman scattering spectrum.

I did a lot of digging and what I found is that the raman polarizability tensor is typically calculated, by calculating the polarizability at displaced geometries, projected onto the normal modes, to give a raman polarizability tensor per normal mode. From this:

The mean polarizability and polarizability anisotropy can be calculated, and the final Raman activity, orientation average is calculated from these. What I would need is the raw Raman polarizability tensor per normal mode. - Would this be possible to get using Qchem?