Séminaire Théorie

Mardi 4 Novembre 2014 à 14h00.

Analytic calculation of anharmonic contributions to vibrational frequencies and IR/Raman intensities

''High-order properties can be calculated at the SCF level of theory in atomic orbital basis using an open-ended formulation of the response theory. A code base on this formulation, call OpenRSP, has recently been developed in our team. This code currently enables the analytical calculation of molecular properties to arbitrary order, limited by the availability of high-order contributions from external routines. In this seminar, some applications of high order propoerties calculations using OpenRSP will be presented. The use of high-order geometrical and electrical derivatives of the energy will be illustrated with the example of vibrational spectroscopies (infrared and Raman).''