Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12.
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.
Hättig
Christof
C
Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany. christof.haettig@rub.de
Tew
David P
DP
Köhn
Andreas
A