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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