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J Chem Phys. 2010 Jun 21;132(23):231102. doi: 10.1063/1.3442368.

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

Author information

1
Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany. christof.haettig@rub.de

Abstract

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.

PMID:
20572681
DOI:
10.1063/1.3442368

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