title: Accurate thermochemistry from explicitly correlated distinguishable cluster approximation.
abstract: An explicitly correlated version of the distinguishable-cluster approximation is presented and extensively benchmarked. It is shown that the usual F12-type explicitly correlated approaches are applicable to distinguishable-cluster theory with single and double excitations, and the results show a significant improvement compared to coupled-cluster theory with singles and doubles for closed and open-shell systems. The resulting method can be applied in a black-box manner to systems with single- and multireference character. Most noticeably, optimized geometries are of coupled-cluster singles and doubles with perturbative triples quality or even better.
authors: Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany.
authors: Daniel
authors: D
authors: Kats
authors: Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany.
authors: David
authors: D
authors: Kreplin
authors: Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany.
authors: Hans-Joachim
authors: HJ
authors: Werner
authors: Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS,United Kingdom.
authors: Frederick R
authors: FR
authors: Manby