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

Physical Chemistry Chemical Physics : PCCP
Ewa Pastorczak, Katarzyna Pernal

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.

Citations

Mar 8, 2016·Physical Chemistry Chemical Physics : PCCP·Michael FilatovKwang S Kim
Nov 18, 2015·Journal of Chemical Theory and Computation·Katharina Boguslawski, Paul W Ayers
Apr 1, 2016·Physical Chemistry Chemical Physics : PCCP·Katarzyna Pernal
Nov 2, 2015·The Journal of Chemical Physics·Eloy Ramos-CordobaEduard Matito
Jun 4, 2020·The Journal of Chemical Physics·Á Margócsy, Á Szabados
Sep 17, 2020·The Journal of Chemical Physics·Paul A JohnsonPaul W Ayers
Nov 24, 2016·The Journal of Chemical Physics·Peter A Limacher
May 23, 2018·Journal of Chemical Theory and Computation·Ewa Pastorczak, Katarzyna Pernal
Dec 12, 2018·Journal of Chemical Theory and Computation·Michał HapkaKatarzyna Pernal
Jul 10, 2019·Journal of Chemical Theory and Computation·Ewa PastorczakKatarzyna Pernal
May 29, 2019·Journal of Chemical Theory and Computation·Filip BrzękPiotr Szymon Żuchowski
Sep 15, 2021·Journal of Chemical Theory and Computation·Michał HapkaKatarzyna Pernal
Oct 14, 2021·Journal of Chemical Theory and Computation·Ádám Margócsy, Ágnes Szabados

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