Calculation of Raman Spectra

Here, and denote the isotropic part and the anisotropy of the differentiated polarizability tensor, respectively. The coefficients and depend on the scattering geometry and the polarization of the incident and scattered radiation. The factor

includes the frequency and the degeneracy of the vibration. is speed of light and stands for the dielectric constant of vacuum.

Computation of Raman spectra with `TURBOMOLE` is a three-step procedure.
First, vibrational frequencies and normal modes are calculated by `aoforce`.
Cartesian polarizability derivatives are computed in the second step by
`egrad`, see Section 7.4.7. Finally, the program
`intense` is used to project the polarizability derivatives onto vibrational
normal modes and to compute Raman scattering cross sections which are written
out along with vibrational frequencies and normal modes. The script
`Raman` can be used to perform all these steps automatically.