title: Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence.
abstract: An implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 using a single Slater-type geminal has been obtained with the aid of automated term generation and evaluation techniques. In contrast to a previously reported computer code [T. Shiozaki et al., J. Chem. Phys. 129, 071101 (2008)], our implementation features a reduced dependence on the auxiliary basis set due to the use of a reformulated evaluation of the so-called Z-intermediate rather than straight forward insertion of an auxiliary basis expansion, which allows an unambiguous comparison to more approximate CCSD-F12 models. First benchmark results for total correlation energies and reaction energies indicate an excellent performance of the much cheaper CCSD(F12) model.
authors.affiliation: Institut fur Physikalische Chemie, Universität Mainz, Mainz, Germany. andreas.koehn@uni-mainz.de
authors.forename: Andreas
authors.initials: A
authors.lastname: Köhn
authors.forename: Gareth W
authors.initials: GW
authors.lastname: Richings
authors.forename: David P
authors.initials: DP
authors.lastname: Tew