title: Ab initio calculation of the C/D ratio of magnetic circular dichroism.
abstract: A procedure for calculating the magnetic circular dichroism C/D ratio from density functional theory calculations is discussed. The method is simplified considerably through the application of group theory and the irreducible-tensor method and only requires integrals of the magnetic dipole moment operator over a few orbitals and published tables of symmetry factors. The implementation of the method is tested through application to several small and medium-sized molecules.
authors.affiliation: Department of Chemistry, University of Calgary, University Drive 2500, Calgary AB T2N-1N4, Canada.
authors.forename: Michael
authors.initials: M
authors.lastname: Seth
authors.forename: Tom
authors.initials: T
authors.lastname: Ziegler
authors.forename: Jochen
authors.initials: J
authors.lastname: Autschbach