The Dose Makes the Poison: Perturbative Steps toward the Ultimate Linearized Coupled Cluster Method

"Addition-by-subtraction" coupled cluster (CC) approaches provide a promising approach to treating the difficult strong correlation problem by simplifying the standard CC equations. In a separate vein, linearized CC methods have drawn interest for their lower computational cost, increased parallelizability, and favorable properties for extension to the excited state-but the inclusion of ring/crossed-ring terms causes singularities even for single bond breaking. A linearized, addition-by-subtraction CC method called linearized ladder CCD (linLCCD) removes these terms to avoid divergences, but linLCCD underestimates dynamical correlation. Herein we resolve this deficiency of linLCCD by introducing a linearized external coupled cluster perturbation theory that adds a second-order ring/crossed-ring correction back into a linLCCD reference wave function. Our resultant xlinCCD(2) method is regular and yields comparable results to linearized CCD in weakly correlated regimes.

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Journal
Journal of Chemical Theory and Computation
Published
2026-04-22
DOI
https://doi.org/10.1021/acs.jctc.6c00366
Primary Topic
Advanced Chemical Physics Studies
Type
article
Field-Weighted Citation Impact
0.00

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article

The Dose Makes the Poison: Perturbative Steps toward the Ultimate Linearized Coupled Cluster Method

Kevin Carter-Fenk, Sylvia J. Bintrim, Ella R Ransford
Journal of Chemical Theory and Computation
Advanced Chemical Physics Studies
article

The Dose Makes the Poison: Perturbative Steps toward the Ultimate Linearized Coupled Cluster Method

Kevin Carter-Fenk, Sylvia J. Bintrim, Ella R Ransford
article en

Abstract

No abstract available for this paper.

Journal of Chemical Theory and Computation
University of Pittsburgh (US)
University of Pittsburgh, Center for Research Computing, University of Pittsburgh, Office of Advanced Cyberinfrastructure
Openalex Percentile: Top 7%
Advanced Chemical Physics Studies
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