Séminaire LCPQ

Salle de séminaire IRSAMC

The seminar will cover some details of the formalism used to calculate dynamic mixed electric - magnetic linear response properties using TDDFT, without and with GIAO basis functions (London orbitals). The formalism is useful for calculations of optical rotation (and optical rotatory dispersion) as well as circular dichroism spectra. We also briefly discuss optical activity of oriented samples.