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ERPA–APSG: a computationally efficient geminal-based method for accurate description of chemical systems
Ewa Pastorczak,Katarzyna Pernal
Physical Chemistry Chemical Physics Pub Date : 02/23/2015 00:00:00 , DOI:10.1039/C4CP05958A
Abstract

Most computational chemistry methods cannot provide a uniformly accurate description of dynamic and static electron correlation. In this paper we present the performance of the ERPA–APSG method based on the antisymmetrized product of strongly orthogonal geminal theory (APSG) and the recently proposed extended random phase approximation (ERPA) intergeminal correlation correction. We show that the ERPA–APSG approach is capable of accounting for both dynamic and static correlation, yielding excellent results when applied to describing conformational changes in molecules, twisting of the ethylene molecule, and deprotonation reactions.

Graphical abstract: ERPA–APSG: a computationally efficient geminal-based method for accurate description of chemical systems
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