ArticleChemphyschem : a European journal of chemical physics and physical chemistry2026
Accuracy and Limitations of the Pair-Selected Multilevel Approach for DLPNO Coupled Cluster: Extensive Benchmark for Closed-Shell Organic Reactions.
Article in Chemphyschem : a European journal of chemical physics and physical chemistry, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Article
- Accuracy and Limitations of the Pair-Selected Multilevel Approach for DLPNO Coupled Cluster: Extensive Benchmark for Closed-Shell Organic Reactions.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
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4 authors.
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Abstract
Reliable approximations to coupled-cluster (CC) methods are highly desirable for accurate yet efficient computations of barrier heights, reaction energies, and other molecular properties. Among these methods, domain-based local pair natural orbital CC with singles, doubles, and perturbative triple excitations [DLPNO-CCSD(T)] is widely used due to its formal linear scaling with the system size. However, since DLPNO-CCSD(T) remains costly, the extension to multilevel (ML) variants becomes an obvious route. This strategy can be made even more economic with the pair-selected ML ansatz [M. Bensberg and J. Neugebauer, J. Chem. Phys. 157, 064102 (2022)] to DLPNO-CCSD(T
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