ArticleJournal of chemical theory and computation2024
Improved CPS and CBS Extrapolation of PNO-CCSD(T) Energies: The MOBH35 and ISOL24 Data Sets.
Article in Journal of chemical theory and computation, 2024. 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.
- Surface Adsorption at the Thermodynamic Limit Using Periodic DLPNO-MP2 Theory: A Study of CO on MgO at Dilute and Dense Coverages.Journal of chemical theory and computation · 2026Article
- A Comparison of Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage.The journal of physical chemistry. A · 2025Article
- Another Angle on Benchmarking Noncovalent Interactions.Journal of chemical theory and computation · 2025Article
- Fragme∩t: An Open-Source Framework for Multiscale Quantum Chemistry Based on Fragmentation.Wiley interdisciplinary reviews. Computational molecular scienceArticle
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3 authors.
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Abstract
Computation of heats of reaction of large molecules is now feasible using the domain-based pair natural orbital (PNO)-coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] theory. However, to obtain agreement within 1 kcal/mol of experiment, it is necessary to eliminate basis set incompleteness error, which comprises both the AO basis set error and the PNO truncation error. Our investigation into the convergence to the canonical limit of PNO-CCSD(T) energies with the PNO truncation threshold
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