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:
-
- Q-Chem, Inc., Pleasanton, CA (United States); Univ. of Southern California, Los Angeles, CA (United States). Dept. of Chemistry
- Univ. of Southern California, Los Angeles, CA (United States). Dept. of Chemistry
- Johannes Gutenberg Univ., Mainz (Germany)
- 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. doi: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 = {Sun Jul 07 00:00:00 EDT 2019},
month = {Sun Jul 07 00:00:00 EDT 2019}
}
Web of Science
Figures / Tables:
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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
On the accurate reproduction of strongly repulsive interatomic potentials
text, January 2019
- Lehtola, Susi
- arXiv
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