Configuration Weights in Coupled-Cluster Theory.

Håkon Emil Kristiansen, Håkon Kvernmoen, Simen Kvaal, Thomas Bondo Pedersen

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Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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1citing papers in PubMed

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1 citing paper in PubMed.

Chemical Interpretation of Time-Dependent Coupled-Cluster Theory.The journal of physical chemistry. A · 2026
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5 · Who and what money

Authors and funding

4 authors.

Håkon Emil KristiansenHylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.ORCID 0000-0001-9884-1024

Håkon KvernmoenDepartment of Physics, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.

Simen KvaalHylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.ORCID 0000-0002-5118-4546

Thomas Bondo PedersenHylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.ORCID 0000-0001-8967-6055

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

We introduce a simple definition of the weight of any given Slater determinant in the coupled-cluster state, namely as the expectation value of the projection operator onto that determinant. The definition can be applied to any coupled-cluster formulation, including conventional coupled-cluster theory, perturbative coupled-cluster models, nonorthogonal orbital-optimized coupled-cluster theory, and extended coupled-cluster theory, allowing for wave function analyses on par with configuration-interaction-based wave functions. Numerical experiments show that for single-reference systems the coupled-cluster weights are in excellent agreement with those obtained from the full configuration-interaction wave function. Moreover, the well-known insensitivity of the total energy obtained from truncated coupled-cluster models to the choice of orbital basis is clearly exposed by weights computed in the

Identifiers

PMID40029952

DOI10.1021/acs.jpca.4c07443

PMCPMC11912493

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