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Simple and inexpensive perturbative correction...
Journal article

Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals

Abstract

A new multireference perturbation approach has been developed for the recently proposed AP1roG scheme, a computationally facile parametrization of an antisymmetric product of nonorthogonal geminals. This perturbation theory of second-order closely follows the biorthogonal treatment from multiconfiguration perturbation theory as introduced by Surján et al., but makes use of the additional feature of AP1roG that the expansion coefficients within …

Authors

Limacher PA; Ayers PW; Johnson PA; De Baerdemacker S; Van Neck D; Bultinck P

Journal

Physical Chemistry Chemical Physics, Vol. 16, No. 11, pp. 5061–5065

Publisher

Royal Society of Chemistry (RSC)

Publication Date

2014

DOI

10.1039/c3cp53301h

ISSN

1463-9076