title: Comparison of standard and damped response formulations of magnetic circular dichroism.
abstract: We apply damped response theory to the phenomenon of magnetic circular dichroism (MCD), and we investigate how the numerical instability associated with the simulation of the MCD spectrum from individually calculated A and B terms for close lying states can be remedied by the use of damped response theory. We also present a method for calculating the Faraday A term, formulated as a double residue of the quadratic response function.
authors.affiliation: Lundbeck Foundation Center for Theoretical Chemistry, Department of Chemistry, University of Aarhus, DK-8000 Århus C, Denmark. tkjaergaardchem@gmail.com
authors.forename: Thomas
authors.initials: T
authors.lastname: Kjærgaard
authors.forename: Kasper
authors.initials: K
authors.lastname: Kristensen
authors.forename: Joanna
authors.initials: J
authors.lastname: Kauczor
authors.forename: Poul
authors.initials: P
authors.lastname: Jørgensen
authors.forename: Sonia
authors.initials: S
authors.lastname: Coriani
authors.forename: Andreas J
authors.initials: AJ
authors.lastname: Thorvaldsen