Elaboration of electron correlated quantum chemical methods to determine the mixed derivatives with respect to Cartesian coordinates and oscillating electric fields

Project: Research

Description

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, ...
StatusFinished
Effective start/end date1/10/0230/09/09

Keywords

  • vibrations
  • electron correlation
  • nonlinear optics
  • derivatives
  • hyperpolarizabilities
  • Raman spectroscopy