The performance of CCSD(T) for the calculation of dipole moments in diatomics-Reference-Cited by-同舟云学术

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The performance of CCSD(T) for the calculation of dipole moments in diatomics

Published:2023 Issue:5 Volume:25 Page:4093-4104
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Liu Xiangyue¹^ORCID,McKemmish Laura²,Pérez-Ríos Jesús³⁴^ORCID

Affiliation:

1. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany

2. School of Chemistry, UNSW Sydney, Sydney, NSW 2052, Australia

3. Department of Physics and Astronomy, Stony Brook University, Stony Brook 11794, New York, USA

4. Institute for Advanced Computational Science, Stony Brook University, Stony Brook, NY 11794-3800, USA

Abstract

Is CCSD(T) a proper standard for dipole moment calculations?

Funder

Deutsche Forschungsgemeinschaft

Simons Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP05060A

Reference91 articles.

1. Prediction of Bond Dissociation Energies/Heats of Formation for Diatomic Transition Metal Compounds: CCSD(T) Works

2. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

3. Homonuclear 3d transition-metal diatomics: A systematic density functional theory study

4. An investigation of density functionals: The first-row transition metal dimer calculations

5. Chemical Bonding, Electron Affinity, and Ionization Energies of the Homonuclear 3d Metal Dimers

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1. Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation;Journal of Chemical Theory and Computation;2024-05-29

2. Spectroscopic constants from atomic properties: a machine learning approach;Digital Discovery;2024

3. Density-Corrected Density Functional Theory for Molecular Properties;The Journal of Physical Chemistry Letters;2023-05-23

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