Post-complete-basis-set extrapolation of conventional and explicitly correlated coupled-cluster energies: can the convergence to the CBS limit be diagnosed?-Reference-Cited by-同舟云学术

Post-complete-basis-set extrapolation of conventional and explicitly correlated coupled-cluster energies: can the convergence to the CBS limit be diagnosed?

Published:2021 Issue:14 Volume:23 Page:8717-8730
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

We assess benchmark correlation energies for 130 systems in test sets A24 and TS-106 both with the canonical CCSD(T) and explicitly correlated CCSD(T)-F12 methods.

Funder

Fundação para a Ciência e a Tecnologia

Government of Shandong Province

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/D1CP00538C

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