Converging High-Level Coupled-Cluster Energetics via Adaptive Selection of Excitation Manifolds Driven by Moment Expansions

Abstract

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 the excitation manifolds defining higher-than-two-body components of the cluster operator inspired by the CC($P$;$Q$) moment expansions. 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.

arXiv comment18 pages, 5 tables. This article has been accepted for publication in the Journal of Chemical Physics. After it is published, it will be found at https://doi.org/10.1063/5.0162873

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Cited by in corpus (6)

• Compactification of Determinant Expansions via Transcorrelation
• Hilbert space multireference coupled clusters tailored by matrix product states
• Extension of the Active-Orbital-Based and Adaptive CC($P$;$Q$) Approaches to Excited Electronic States: Application to Potential Cuts of Water
• The Singlet-Triplet Gap of Cyclobutadiene: The CIPSI-Driven CC($P$;$Q$) Study
• Extension of the CIPSI-Driven CC($P$;$Q$) Approach to Excited Electronic States
• Extension of the CC($P$;$Q$) Formalism to the Electron Attachment and Ionization Potential Equation-of-Motion Coupled-Cluster Frameworks