title: Automatic active space selection for the similarity transformed equations of motion coupled cluster method.
abstract: An efficient scheme for the automatic selection of an active space for similarity transformed equations of motion (STEOM) coupled cluster method is proposed. It relies on state averaged configuration interaction singles (CIS) natural orbitals and makes it possible to use STEOM as a black box method. The performance of the new scheme is tested for singlet and triplet valence, charge transfer, and Rydberg excited states.
authors.affiliation: Max-Planck-Institut für Chemische Energiekonversion, Stiftstraße 34-36, 45470 Mülheim an der Ruhr, Germany.
authors.forename: Achintya Kumar
authors.initials: AK
authors.lastname: Dutta
authors.affiliation: Department of Chemistry, University of Waterloo, 200 University Avenue West, Waterloo, Ontario N2L 3G1, Canada.
authors.forename: Marcel
authors.initials: M
authors.lastname: Nooijen
authors.affiliation: Max-Planck-Institut für Chemische Energiekonversion, Stiftstraße 34-36, 45470 Mülheim an der Ruhr, Germany.
authors.forename: Frank
authors.initials: F
authors.lastname: Neese
authors.affiliation: Max-Planck-Institut für Chemische Energiekonversion, Stiftstraße 34-36, 45470 Mülheim an der Ruhr, Germany.
authors.forename: Róbert
authors.identifier: 0000000192369718
authors.initials: R
authors.lastname: Izsák