ArticleJournal of computational chemistry2025
Simplified Multireference Coupled-Cluster Methods: Hybrid Approaches With Averaged Coupled Pair Theories.
Article in Journal of computational chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- The Dose Makes the Poison: Perturbative Steps toward the Ultimate Linearized Coupled Cluster Method.Journal of chemical theory and computation · 2026Article
- Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster Theory.The journal of physical chemistry. A · 2026Article
- Expectation Value-pCCD-Based Methods for Single-Electron Properties.The journal of physical chemistry. A · 2025Article
- Frozen-Pair-Type pCCD-Based Methods and Their Double Ionization Variants to Predict Properties of Prototypical BN-Doped Light Emitters.Journal of chemical theory and computation · 2025Article
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Authors and funding
3 authors.
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Abstract
We define an approximation to the internally contracted multireference coupled-cluster method with single and double excitations by a hybrid approach. The rationale is to treat the external pair energy contributions by the coupled-cluster method, which provides accurate results for a large part of the correlation energy while being tractable as the involved pair cluster operators commute. For the internal and semi-internal contributions, for which the coupled-cluster part becomes involved due to non-commuting operators, a linearized approach based on the coupled-electron pair approximation (CEPA) is used. For the latter, the CEPA(0) method, the averaged coupled pair functional (ACPF), the averaged quadratic coupled-cluster (AQCC) method, and the averaged CEPA method are tested. We test the methods concerning size consistency, potential energy curves for C
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