Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12

Christof Hättig^1,a), David P. Tew^2,b), Andreas Köhn^3,c)
¹ Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany
² School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom
³ Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz, Germany

J. Chem. Phys. 132, 231102 (2010).
(Received 13 April 2010; accepted 11 May 2010; published online 16 June 2010)

We propose a novel explicitly correlated coupled-cluster singles and doubles method CCSD(F12*), which retains the accuracy of CCSD-F12 while the computational costs are only insignificantly larger than those for a conventional CCSD calculation. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3442368]

^a) Electronic mail: christof.haettig@rub.de
^b) Electronic mail: david.tew@bristol.ac.uk
^c) Electronic mail: andreas.koehn@uni-mainz.de

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