Pair natural orbitals in explicitly-correlated second order Møller-Plesset theory

David P. Tew1,a) and Christof Hättig2,b)
2 School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom
1 Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany

Int. J. Quant. Chem. 113, 224-229 (2013).
(Received: 15 January 2012; Revised: 26 February 2012; Accepted: 29 February 2012; Published online on 14 April 2012)

An improved formulation of pair natural orbital based explicitly-correlated Møller-Plesset second-order perturbation theory is presented. Increased efficiency has been achieved by modifying the representation of the strong orthogonality projector used in the evaluation of the F12 intermediates. We demonstrate two simple relationships between the truncation errors arising from pair natural orbitals in the virtual space and those arising from the pair natural orbitals in the strong orthogonality operators. This permits robust error control through a single parameter.
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