Diagonal orbital-invariant explicitly-correlated coupled-cluster method

David P. Tewa, Wim Kloppera,*, Christof Hättigb
aLehrstuhl für Theoretische Chemie, Institut für Physikalische Chemie, Universität Karlsruhe (TH), D-76128 Karlsruhe, Germany
bLehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany

Chem. Phys. Lett., 452, 326-332 (2008).
Received 1 September 2007; accepted 27 December 2007. Available online 4 January 2008.

We present an orbital-invariant explicitly-correlated coupled-cluster method where we determine the contribution from the geminal pair functions by the known first-order electron coalescence conditions. This method is free from geminal basis set superposition errors and yields quintuple-ζ quality correlation energies using triple-ζ orbital basis sets. (c) 2008 Elsevier B.V. All rights reserved.

*Corresponding author. Fax: +49 721 6083319. E-mail address: klopper@chemi-bio.uni-karlsruhe.de (W. Klopper).

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