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Title: High-level coupled-cluster energetics by merging moment expansions with selected configuration interaction

Abstract

Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017) and J. E. Deustua, J. Shen, and P. Piecuch, J. Chem. Phys. 154, 124103 (2021)], we propose a novel form of the CC(P; Q) theory in which the stochastic Quantum Monte Carlo propagations, used to identify dominant higher-than-doubly excited determinants, are replaced by the selected configuration interaction (CI) approach using the perturbative selection made iteratively (CIPSI) algorithm. The advantages of the resulting CIPSI-driven CC(P; Q) methodology are illustrated by a few molecular examples, including the dissociation of F2 and the automerization of cyclobutadiene, where we recover the electronic energies corresponding to the CC calculations with a full treatment of singles, doubles, and triples based on the information extracted from compact CI wave functions originating from relatively inexpensive Hamiltonian diagonalizations.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
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  1. Michigan State University, East Lansing, MI (United States)
Publication Date:
Research Org.:
Michigan State Univ., East Lansing, MI (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); National Science Foundation (NSF); USDOE
OSTI Identifier:
1978956
Alternate Identifier(s):
OSTI ID: 1828979
Grant/Contract Number:  
FG02-01ER15228; ACI-1547580
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 155; Journal Issue: 17; 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; configuration interaction; coupled-cluster methods; electronic correlation; correlation-consistent basis sets; potential energy surfaces

Citation Formats

Gururangan, Karthik, Deustua, J. Emiliano, Shen, Jun, and Piecuch, Piotr. High-level coupled-cluster energetics by merging moment expansions with selected configuration interaction. United States: N. p., 2021. Web. doi:10.1063/5.0064400.
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Gururangan, Karthik, Deustua, J. Emiliano, Shen, Jun, & Piecuch, Piotr. High-level coupled-cluster energetics by merging moment expansions with selected configuration interaction. United States. https://doi.org/10.1063/5.0064400
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Gururangan, Karthik, Deustua, J. Emiliano, Shen, Jun, and Piecuch, Piotr. Wed . "High-level coupled-cluster energetics by merging moment expansions with selected configuration interaction". United States. https://doi.org/10.1063/5.0064400. https://www.osti.gov/servlets/purl/1978956.
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@article{osti_1978956,
title = {High-level coupled-cluster energetics by merging moment expansions with selected configuration interaction},
author = {Gururangan, Karthik and Deustua, J. Emiliano and Shen, Jun and Piecuch, Piotr},
abstractNote = {Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017) and J. E. Deustua, J. Shen, and P. Piecuch, J. Chem. Phys. 154, 124103 (2021)], we propose a novel form of the CC(P; Q) theory in which the stochastic Quantum Monte Carlo propagations, used to identify dominant higher-than-doubly excited determinants, are replaced by the selected configuration interaction (CI) approach using the perturbative selection made iteratively (CIPSI) algorithm. The advantages of the resulting CIPSI-driven CC(P; Q) methodology are illustrated by a few molecular examples, including the dissociation of F2 and the automerization of cyclobutadiene, where we recover the electronic energies corresponding to the CC calculations with a full treatment of singles, doubles, and triples based on the information extracted from compact CI wave functions originating from relatively inexpensive Hamiltonian diagonalizations.},
doi = {10.1063/5.0064400},
journal = {Journal of Chemical Physics},
number = 17,
volume = 155,
place = {United States},
year = {Wed Nov 03 00:00:00 EDT 2021},
month = {Wed Nov 03 00:00:00 EDT 2021}
}
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  • Ghanem, Khaldoon; Guther, Kai; Alavi, Ali
  • The Journal of Chemical Physics, Vol. 153, Issue 22
  • DOI: 10.1063/5.0032617

Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde
journal, December 1969

  • Whitten, J. L.; Hackmeyer, Melvyn
  • The Journal of Chemical Physics, Vol. 51, Issue 12
  • DOI: 10.1063/1.1671985
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