Canonical and explicitly-correlated coupled cluster correlation energies of sub-kJ mol−1 accuracy via cost-effective hybrid-post-CBS extrapolation-Reference-Cited by-同舟云学术

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Canonical and explicitly-correlated coupled cluster correlation energies of sub-kJ mol−1 accuracy via cost-effective hybrid-post-CBS extrapolation

Published:2021 Issue:15 Volume:23 Page:9571-9584
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Varandas A. J. C.¹²³⁴⁵^ORCID

Affiliation:

1. School of Physics and Physical Engineering

2. Qufu Normal University

3. 273165 Qufu

4. China

5. Department of Physics

Abstract

Sub-kJ mol⁻¹ MUDs attainable for absolute correlation energies, reduce typically by one further order of magnitude for break-up ones.

Funder

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Fundação para a Ciência e a Tecnologia

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP00357G

Reference99 articles.

1. I. Shavitt and R. J.Bartlett , Many-Body Methods in Chemistry and Physics , Cambridge University Press , 2009

2. A fifth-order perturbation comparison of electron correlation theories

3. Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients

4. On the eigenfunctions of many-particle systems in quantum mechanics

5. Cusp Conditions for Molecular Wavefunctions

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