title: Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3.
abstract: CCSDR(3) calculations of vertical excitation energies are reported for a set of 24 molecules and 121 excited valence singlet states from a recently published benchmark of organic molecules. The same geometries (MP2/6-31G*) and basis set (TZVP) were employed as in our previous linear response CC2, CCSD, and CC3 calculations. The CCSDR(3) results are compared against the CCSD and CC3 results. Statistical evaluation of all CCSDR(3) excitation energies gives mean absolute deviations of 0.09 eV from CC3 and 0.30 eV from CCSD. For excited states, which are dominated by single excitations, the absolute mean deviation from CC3 is reduced to 0.02 eV and the maximum deviation is 0.09 eV. CCSDR(3) is thus a very cost-effective accurate alternative to CC3.
authors.affiliation: Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen Ø, Denmark, and Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany.
authors.forename: Stephan P A
authors.initials: SP
authors.lastname: Sauer
authors.affiliation: Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen Ø, Denmark, and Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany.
authors.forename: Marko
authors.initials: M
authors.lastname: Schreiber
authors.affiliation: Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen Ø, Denmark, and Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany.
authors.forename: Mario R
authors.initials: MR
authors.lastname: Silva-Junior
authors.affiliation: Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen Ø, Denmark, and Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany.
authors.forename: Walter
authors.initials: W
authors.lastname: Thiel