Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights. - Sorbonne Université Access content directly
Journal Articles The Journal of Chemical Physics Year : 2015

Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights.

Abstract

We consider several spin-unrestricted random-phase approximation (RPA) variants for calculating correlation energies, with and without range separation, and test them on datasets of atomization energies and reaction barrier heights. We show that range separation greatly improves the accuracy of all RPA variants for these properties. Moreover, we show that a RPA variant with exchange, hereafter referred to as RPAx-SO2, first proposed by Sz-abo and Ostlund [A. Szabo and N. S. Ostlund, J. Chem. Phys. 67, 4351 (1977)] in a spin-restricted closed-shell formalism, and extended here to a spin-unrestricted formalism , provides on average the most accurate range-separated RPA variant for atomization energies and reaction barrier heights. Since this range-separated RPAx-SO2 method had already been shown to be among the most accurate range-separated RPA variants for weak intermolecular interactions [J. Toulouse, W. Zhu, A. Savin, G. Jansen, and J. G. Ángyán, J. Chem. Phys. 135, 084119 (2011)], this works confirms range-separated RPAx-SO2 as a promising method for general chemical applications.
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Dates and versions

hal-01141968 , version 1 (14-04-2015)
hal-01141968 , version 2 (27-02-2016)

Identifiers

Cite

Bastien Mussard, Peter Reinhardt, Janos Angyan, Julien Toulouse. Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights.. The Journal of Chemical Physics, 2015, pp.00. ⟨10.1063/1.4918710⟩. ⟨hal-01141968v2⟩
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