This project aims at the development of quantum chemical methods to determine the mixed derivatives of the density matrix with respect to atomic Cartesian coordinates and to oscillating electric fields. This enables the calculation of properties involving both a geometrical deformation and a dynamic electromagnetic perturbation: Raman intensities, dynamic vibrational contributions to nonlinear optical properties, ...
|Effective start/end date||1/10/02 → 30/09/09|
- electron correlation
- nonlinear optics
- Raman spectroscopy