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Title: Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks

Abstract

We present a general formulation of analytic nuclear gradients for the coupled-cluster with single and double substitution (CCSD) and equation-of-motion (EOM) CCSD energies computed using Cholesky decomposition (CD) representations of the electron repulsion integrals. By rewriting the correlated energy and response equations such that the storage of the largest four-index intermediates is eliminated, CD leads to a significant reduction in disk storage requirements, reduced I/O penalties, and an improved parallel performance. CD thus extends the scope of the systems that can be treated by (EOM-)CCSD methods, although analytic gradients in the framework of CD are needed to extend the applicability of (EOM-)CCSD methods in the context of geometry optimizations. This paper presents a formulation of analytic (EOM-)CCSD gradient within the CD framework and reports on the salient details of the corresponding implementation. The accuracy and the capabilities of analytic CD-based (EOM-)CCSD gradients are illustrated by benchmark calculations and several illustrative examples.

Authors:
 [1];  [2]; ORCiD logo [3]; ORCiD logo [4]
  1. Q-Chem, Inc., Pleasanton, CA (United States); Univ. of Southern California, Los Angeles, CA (United States). Dept. of Chemistry
  2. Univ. of Southern California, Los Angeles, CA (United States). Dept. of Chemistry
  3. Johannes Gutenberg Univ., Mainz (Germany)
  4. Univ. of Southern California, Los Angeles, CA (United States). Dept. of Chemistry; Johannes Gutenberg Univ., Mainz (Germany)
Publication Date:
Research Org.:
Univ. of Southern California, Los Angeles, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1613023
Grant/Contract Number:  
SC0018910
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 1; 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; 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; Chemistry; Physics; Excited states; Coupled-cluster methods

Citation Formats

Feng, Xintian, Epifanovsky, Evgeny, Gauss, Jürgen, and Krylov, Anna I. Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks. United States: N. p., 2019. Web. https://doi.org/10.1063/1.5100022.
Feng, Xintian, Epifanovsky, Evgeny, Gauss, Jürgen, & Krylov, Anna I. Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks. United States. https://doi.org/10.1063/1.5100022
Feng, Xintian, Epifanovsky, Evgeny, Gauss, Jürgen, and Krylov, Anna I. Sun . "Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks". United States. https://doi.org/10.1063/1.5100022. https://www.osti.gov/servlets/purl/1613023.
@article{osti_1613023,
title = {Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks},
author = {Feng, Xintian and Epifanovsky, Evgeny and Gauss, Jürgen and Krylov, Anna I.},
abstractNote = {We present a general formulation of analytic nuclear gradients for the coupled-cluster with single and double substitution (CCSD) and equation-of-motion (EOM) CCSD energies computed using Cholesky decomposition (CD) representations of the electron repulsion integrals. By rewriting the correlated energy and response equations such that the storage of the largest four-index intermediates is eliminated, CD leads to a significant reduction in disk storage requirements, reduced I/O penalties, and an improved parallel performance. CD thus extends the scope of the systems that can be treated by (EOM-)CCSD methods, although analytic gradients in the framework of CD are needed to extend the applicability of (EOM-)CCSD methods in the context of geometry optimizations. This paper presents a formulation of analytic (EOM-)CCSD gradient within the CD framework and reports on the salient details of the corresponding implementation. The accuracy and the capabilities of analytic CD-based (EOM-)CCSD gradients are illustrated by benchmark calculations and several illustrative examples.},
doi = {10.1063/1.5100022},
journal = {Journal of Chemical Physics},
number = 1,
volume = 151,
place = {United States},
year = {2019},
month = {7}
}

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  • Bozkaya, Uğur; Sherrill, C. David
  • The Journal of Chemical Physics, Vol. 144, Issue 17
  • DOI: 10.1063/1.4948318

Gradient techniques for open‐shell restricted Hartree–Fock and multiconfiguration self‐consistent‐field methods
journal, August 1979

  • Goddard, John D.; Handy, Nicholas C.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 71, Issue 4
  • DOI: 10.1063/1.438494

Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+
journal, September 1998

  • Sherrill, C. David; Krylov, Anna I.; Byrd, Edward F. C.
  • The Journal of Chemical Physics, Vol. 109, Issue 11
  • DOI: 10.1063/1.477023

    Works referencing / citing this record:

    Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets
    journal, January 2020

    • Pokhilko, Pavel; Izmodenov, Daniil; Krylov, Anna I.
    • The Journal of Chemical Physics, Vol. 152, Issue 3
    • DOI: 10.1063/1.5138643

    Accurate reproduction of strongly repulsive interatomic potentials
    journal, March 2020