ArticleThe journal of physical chemistry. A2024
Complete Active Space Iterative Coupled Cluster Theory.
Article in The journal of physical chemistry. A, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Assessment of the variational quantum eigensolver (VQE) for bond dissociation of HJournal of molecular modeling · 2026Article
- Neural Quantum States Based on Selected Configurations.The journal of physical chemistry letters · 2026Article
- Improving Energy and Molecular Properties by Convergence of the One-Particle Reduced Density Matrix in Variational Quantum Eigensolvers (VQE).Journal of computational chemistry · 2026Article
- QCMaquis 4.0: Multipurpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group.The journal of physical chemistry. A · 2025Article
- Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples.Journal of chemical theory and computation · 2024Article
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Authors and funding
5 authors.
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Abstract
In this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (CAS) calculations with tailored CC and externally corrected CC. This is accomplished by establishing a feedback loop between the CC and CAS parts of a calculation through a similarity transformation of the Hamiltonian with those CC amplitudes that are not encompassed by the active space. We denote this approach as the complete active space iterative coupled cluster (CASiCC) ansatz. We investigate its efficiency and accuracy in the singles and doubles approximation by studying the prototypical molecules H
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