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arXiv · 1908.09914

Capturing static and dynamic correlation with $Δ\text{NO}$-MP2 and $Δ\text{NO}$-CCSD

Joshua W. Hollett·Pierre-François Loos
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Abstract

The $Δ\text{NO}$ method for static correlation is combined with second-order Møller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation. The MP2 and CCSD expressions are adapted from finite-temperature CCSD, which includes orbital occupancies and vacancies, and expanded orbital summations. Correlation is partitioned with the aid of damping factors incorporated into the MP2 and CCSD residual equations. Potential energy curves for a selection of diatomics are in good agreement with extrapolated full configuration interaction results (exFCI), and on par with conventional multireference approaches.

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Joshua W. Hollett, Pierre-François Loos. 2019-12-09. Capturing static and dynamic correlation with $Δ\text{NO}$-MP2 and $Δ\text{NO}$-CCSD. https://doi.org/10.1063/1.5140669

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