<i>S</i>-Diagnostic─An a Posteriori Error Assessment for Single-Reference Coupled-Cluster Methods-Reference-Cited by-同舟云学术

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S-Diagnostic─An a Posteriori Error Assessment for Single-Reference Coupled-Cluster Methods

Published:2023-10-24 Issue:43 Volume:127 Page:9106-9120
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Faulstich Fabian M.¹^ORCID,Kristiansen Håkon E.²^ORCID,Csirik Mihaly A.²³,Kvaal Simen²^ORCID,Pedersen Thomas Bondo²^ORCID,Laestadius Andre²³^ORCID

Affiliation:

1. Department of Mathematics, Rensselaer Polytechnic Institute, Troy, New York 12180, United States

2. Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, Oslo 0315, Norway

3. Department of Computer Science, Oslo Metropolitan University, Oslo 0130, Norway

Funder

Norges Forskningsråd

Air Force Office of Scientific Research

U.S. Department of Energy

Simons Foundation

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c01575

Reference46 articles.

1. Coupled-cluster theory in quantum chemistry

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

3. Theoretical investigations of molecules composed only of fluorine, oxygen and nitrogen: determination of the equilibrium structures of FOOF, (NO)2 and FNNF and the transition state structure for FNNF cis-trans isomerization

4. A diagnostic for determining the quality of single-reference electron correlation methods

5. New diagnostics for coupled-cluster and Møller–Plesset perturbation theory

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1. Factorized Quadruples and a Predictor of Higher-Level Correlation in Thermochemistry;The Journal of Physical Chemistry A;2024-08-28

2. Recent mathematical advances in coupled cluster theory;International Journal of Quantum Chemistry;2024-07-05

3. Fulminic acid: a quasibent spectacle;Physical Chemistry Chemical Physics;2024

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