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