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Calculating electronic optical activity with DFT / TDDFT: Mixed electric-magnetic linear response

Jochen Autschbach, University at Buffalo, State University of New York (Buffalo, New York, USA)

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.