Converging high-level coupled-cluster energetics via adaptive selection of excitation manifolds driven by moment expansions

Gururangan, Karthik; Piecuch, Piotr

doi:10.1063/5.0162873

Converging high-level coupled-cluster energetics via adaptive selection of excitation manifolds driven by moment expansions

Journal Article · Tue Aug 22 20:00:00 EDT 2023 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0162873· OSTI ID:2418936

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Michigan State Univ., East Lansing, MI (United States)

A novel approach to rapidly converging high-level coupled-cluster (CC) energetics in an automated fashion is proposed. The key idea is an adaptive selection of excitation manifolds defining higher--than--two-body components of the cluster operator inspired by CC(P;Q) moment expansions. Further, the usefulness of the resulting methodology is illustrated by molecular examples where the goal is to recover the electronic energies obtained using the CC method with a full treatment of singly, doubly, and triply excited clusters (CCSDT) when the noniterative triples corrections to CCSD fail.

View Accepted Manuscript (DOE)

Research Organization:: Michigan State Univ., East Lansing, MI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: FG02-01ER15228

OSTI ID:: 2418936

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 8 Vol. 159; ISSN 1089-7690; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Converging High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions Deustua, J. Emiliano; Shen, Jun; Piecuch, Piotr Physical Review Letters, Vol. 119, Issue 22 https://doi.org/10.1103/physrevlett.119.223003	journal	November 2017
Coupled Cluster Calculations of Ground and Excited States of Nuclei Kowalski, K.; Dean, D. J.; Hjorth-Jensen, M. Physical Review Letters, Vol. 92, Issue 13 https://doi.org/10.1103/physrevlett.92.132501	journal	April 2004
Ab-Initio Coupled-Cluster Study of O 16 Włoch, M.; Dean, D. J.; Gour, J. R. Physical Review Letters, Vol. 94, Issue 21 https://doi.org/10.1103/physrevlett.94.212501	journal	June 2005
Coupled-Cluster and Configuration-Interaction Calculations for Heavy Nuclei Horoi, M.; Gour, J. R.; Włoch, M. Physical Review Letters, Vol. 98, Issue 11 https://doi.org/10.1103/physrevlett.98.112501	journal	March 2007
Coupled-cluster theory in quantum chemistry Bartlett, Rodney J.; Musiał, Monika Reviews of Modern Physics, Vol. 79, Issue 1 https://doi.org/10.1103/revmodphys.79.291	journal	February 2007
Coupled Cluster Theory in Materials Science Zhang, Igor Ying; Grüneis, Andreas Frontiers in Materials, Vol. 6 https://doi.org/10.3389/fmats.2019.00123	journal	June 2019

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