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Title: Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks

Abstract

We report a production-level implementation of the equation-of-motion (EOM) coupled-cluster (CC) method with double electron-attaching (DEA) EOM operators of 2p and 3p1h types, EOM-DEA-CCSD. This ansatz, suitable for treating electronic structure patterns that can be described as two-electrons-in-many orbitals, represents a useful addition to the EOM-CC family of methods. We analyze the performance of EOM-DEA-CCSD for energy differences and molecular properties. By considering reduced quantities, such as state and transition one-particle density matrices, we compare EOM-DEA-CCSD wave functions with wave functions computed by other EOM-CCSD methods. The benchmarks illustrate that EOM-DEA-CCSD is capable of treating diradicals, bond-breaking, and some types of conical intersections.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [1]
+ Show Author Affiliations
  1. Univ. of Southern California, Los Angeles, CA (United States)
  2. Norwegian Univ. of Science and Technology, Trondheim (Norway)
  3. Univ. of Florida, Gainesville, FL (United States)
  4. Scuola Normale Superiore, Pisa (Italy)
Publication Date:
Research Org.:
Univ. of Southern California, Los Angeles, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF); European Commission (EC); Research Council of Norway
OSTI Identifier:
1852700
Alternate Identifier(s):
OSTI ID: 1771812
Grant/Contract Number:  
SC0018910; CHE-1748821; 765739; 263110; 275506
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 154; Journal Issue: 11; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Rydberg states; density-matrix; non-adiabatic molecular dynamics; free radicals; molecular properties; excitation energies; excited states; Fock space coupled cluster; spectroscopy; coupled-cluster methods

Citation Formats

Gulania, Sahil, Kjønstad, Eirik F., Stanton, John F., Koch, Henrik, and Krylov, Anna I. Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks. United States: N. p., 2021. Web. doi:10.1063/5.0041822.
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Gulania, Sahil, Kjønstad, Eirik F., Stanton, John F., Koch, Henrik, & Krylov, Anna I. Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks. United States. https://doi.org/10.1063/5.0041822
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Gulania, Sahil, Kjønstad, Eirik F., Stanton, John F., Koch, Henrik, and Krylov, Anna I. Fri . "Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks". United States. https://doi.org/10.1063/5.0041822. https://www.osti.gov/servlets/purl/1852700.
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@article{osti_1852700,
title = {Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks},
author = {Gulania, Sahil and Kjønstad, Eirik F. and Stanton, John F. and Koch, Henrik and Krylov, Anna I.},
abstractNote = {We report a production-level implementation of the equation-of-motion (EOM) coupled-cluster (CC) method with double electron-attaching (DEA) EOM operators of 2p and 3p1h types, EOM-DEA-CCSD. This ansatz, suitable for treating electronic structure patterns that can be described as two-electrons-in-many orbitals, represents a useful addition to the EOM-CC family of methods. We analyze the performance of EOM-DEA-CCSD for energy differences and molecular properties. By considering reduced quantities, such as state and transition one-particle density matrices, we compare EOM-DEA-CCSD wave functions with wave functions computed by other EOM-CCSD methods. The benchmarks illustrate that EOM-DEA-CCSD is capable of treating diradicals, bond-breaking, and some types of conical intersections.},
doi = {10.1063/5.0041822},
journal = {Journal of Chemical Physics},
number = 11,
volume = 154,
place = {United States},
year = {Fri Mar 19 00:00:00 EDT 2021},
month = {Fri Mar 19 00:00:00 EDT 2021}
}
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