title: Description of spin-orbit coupling in excited states with two-component methods based on approximate coupled-cluster theory.
abstract: A generalization of the approximated coupled-cluster singles and doubles method and the algebraic diagrammatic construction scheme up to second order to two-component spinors obtained from a relativistic Hartree-Fock calculation is reported. Computational results for zero-field splittings of atoms and monoatomic cations, triplet lifetimes of two organic molecules, and the spin-forbidden part of the UV/Vis absorption spectrum of tris(ethylenediamine)cobalt(III) are presented.
authors.affiliation: Karlsruhe Institute of Technology (KIT), Institute of Physical Chemistry, Theoretical Chemistry Group, KIT Campus South, P.O. Box 6980, 76049 Karlsruhe, Germany.
authors.forename: Katharina
authors.initials: K
authors.lastname: Krause
authors.affiliation: Karlsruhe Institute of Technology (KIT), Institute of Physical Chemistry, Theoretical Chemistry Group, KIT Campus South, P.O. Box 6980, 76049 Karlsruhe, Germany.
authors.forename: Wim
authors.initials: W
authors.lastname: Klopper