ArticleThe journal of physical chemistry. A2024
Reduced Scaling Correlated Natural Transition Orbitals for Multilevel Coupled Cluster Calculations.
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 1 paper.
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1 citing paper in PubMed.
- Reduced Scaling Correlated Natural Transition Orbitals for Multilevel Coupled Cluster Calculations.The journal of physical chemistry. A · 2024Article
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2 authors.
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Abstract
Multilevel coupled cluster theory offers reduced scaling computation of intensive properties in systems that are too large for standard coupled cluster calculations. A significant benefit of the multilevel coupled cluster framework is the possibility of calculating intensive properties that are not tightly localized if an appropriate set of active orbitals is used. Correlated natural transition orbitals (CNTOs) are tailored to describe excitation processes. For multilevel coupled cluster singles and doubles (MLCCSD) and singles and perturbative doubles (MLCC2) calculations, the construction of CNTOs generally becomes the computational bottleneck. Here, we demonstrate how CNTOs can be obtained with
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