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Title: Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations

Abstract

The recently introduced idea of identifying the most important higher-than-doubly excited determinants in the ground-state coupled-cluster (CC) calculations through stochastic configuration interaction Quantum Monte Carlo propagations [J.E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017)] is extended to excited electronic states via the equation-of-motion (EOM) CC methodology. The advantages of the new method are illustrated by calculations aimed at recovering the ground- and excited-state energies of the CH+ molecule at the equilibrium and stretched geometries resulting from the EOMCC calculations with a full treatment of singles, doubles, and triples.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Michigan State Univ., 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, and Biosciences Division; National Science Foundation (NSF)
OSTI Identifier:
1593454
Grant/Contract Number:  
FG02-01ER15228; CHE-1763371
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 150; 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

Citation Formats

Deustua, J. Emiliano, Yuwono, Stephen H., Shen, Jun, and Piecuch, Piotr. Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations. United States: N. p., 2019. Web. doi:10.1063/1.5090346.
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Deustua, J. Emiliano, Yuwono, Stephen H., Shen, Jun, & Piecuch, Piotr. Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations. United States. https://doi.org/10.1063/1.5090346
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Deustua, J. Emiliano, Yuwono, Stephen H., Shen, Jun, and Piecuch, Piotr. Fri . "Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations". United States. https://doi.org/10.1063/1.5090346. https://www.osti.gov/servlets/purl/1593454.
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@article{osti_1593454,
title = {Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations},
author = {Deustua, J. Emiliano and Yuwono, Stephen H. and Shen, Jun and Piecuch, Piotr},
abstractNote = {The recently introduced idea of identifying the most important higher-than-doubly excited determinants in the ground-state coupled-cluster (CC) calculations through stochastic configuration interaction Quantum Monte Carlo propagations [J.E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017)] is extended to excited electronic states via the equation-of-motion (EOM) CC methodology. The advantages of the new method are illustrated by calculations aimed at recovering the ground- and excited-state energies of the CH+ molecule at the equilibrium and stretched geometries resulting from the EOMCC calculations with a full treatment of singles, doubles, and triples.},
doi = {10.1063/1.5090346},
journal = {Journal of Chemical Physics},
number = 11,
volume = 150,
place = {United States},
year = {Fri Mar 15 00:00:00 EDT 2019},
month = {Fri Mar 15 00:00:00 EDT 2019}
}
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