Accurate thermochemistry from explicitly correlated distinguishable cluster approximation

Daniel Kats, David Kreplin, Hans Joachim Werner, Frederick R. Manby

Research output: Contribution to journalArticle (Academic Journal)peer-review

29 Citations (Scopus)
15 Downloads (Pure)

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.

Original languageEnglish
Article number064111
JournalJournal of Chemical Physics
Volume142
Issue number6
DOIs
Publication statusPublished - 14 Feb 2015

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