ArticleThe journal of physical chemistry. A2024
W4Λ: Leveraging Λ Coupled-Cluster for Accurate Computational Thermochemistry Approaches.
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 6 papers.
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Who cites it
6 citing papers in PubMed.
- The Threshold Photoelectron Spectrum of the Vinylcyclopentadienyl Radical, a CThe journal of physical chemistry. A · 2026Article
- Toward an Affordable Density-Based Measure for the Quality of a Coupled Cluster Calculation.The journal of physical chemistry. A · 2026Article
- Development of Local Natural Orbital Arbitrary Order Coupled Cluster Methods and Assessment through Connected Quadruples.The journal of physical chemistry. A · 2026Article
- Coupling between Thermochemical Contributions of Subvalence Correlation and of Higher-Order Post-CCSD(T) Correlation Effects─A Step toward "W5 Theory".The journal of physical chemistry. A · 2026Article
- Another Angle on Benchmarking Noncovalent Interactions.Journal of chemical theory and computation · 2025Article
- Does Basis Set Superposition Error Significantly Affect Post-CCSD(T) Corrections?Journal of computational chemistry · 2025Article
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
High-accuracy composite wave function methods like Weizmann-4 (W4) theory, high-accuracy extrapolated ab initio thermochemistry (HEAT), and the Feller-Peterson-Dixon (FPD) approach enable sub-kJ/mol accuracy in gas-phase thermochemical properties. Their biggest computational bottleneck is the evaluation of the valence post-CCSD(T) correction term. We demonstrate here, for the W4-17 thermochemistry benchmark and subsets thereof, that the Λ coupled-cluster expansion converges more rapidly and smoothly than the regular coupled-cluster series. By means of CCSDT(Q)
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Registered trials
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