ArticleJournal of chemical theory and computation2023
Exploring the Accuracy Limits of PNO-Based Local Coupled-Cluster Calculations for Transition-Metal Complexes.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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9 citing papers in PubMed.
- Benchmarking Nanoscale Noncovalent Complexes at the Two-Hundred-Atom Scale with Converged Local CCSD(T).The journal of physical chemistry. A · 2026Article
- Chemical Tools to Characterize the Coordination Chemistry of Radionuclides for Radiopharmaceutical Applications.Chemical reviews · 2025Review
- Occurrence and Impact of Electric-Field-Induced Discontinuities in Correlation Energies from Localized Pair-Natural-Orbital Methods.The journal of physical chemistry. A · 2025Article
- Another Angle on Benchmarking Noncovalent Interactions.Journal of chemical theory and computation · 2025Article
- CH Bond Activation Mechanism by a High-Valent Dinuclear Copper Complex: Unraveling the Effect of a Base by a Theoretical Study.Journal of computational chemistry · 2025Article
- Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes.The Journal of chemical physics · 2024Article
- Scalar Relativistic All-Electron and PseudopotentialThe journal of physical chemistry. A · 2024Article
- Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT.Journal of chemical theory and computation · 2023Article
- MP2-Based Correction Scheme to Approach the Limit of a Complete Pair Natural Orbitals Space in DLPNO-CCSD(T) Calculations.Journal of chemical theory and computation · 2023Article
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4 authors.
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Abstract
While the domain-based local pair natural orbital coupled-cluster method with singles, doubles, and perturbative triples (DLPNO-CCSD(T)) has proven instrumental for computing energies and properties of large and complex systems accurately, calculations on first-row transition metals with a complex electronic structure remain challenging. In this work, we identify and address the two main error sources that influence the DLPNO-CCSD(T) accuracy in this context, namely, (i) correlation effects from the 3s and 3p semicore orbitals and (ii) dynamic correlation-induced orbital relaxation (DCIOR) effects that are not described by the local MP2 guess. We present a computational strategy that allows us to completely eliminate the DLPNO error associated with semicore correlation effects, while increasing, at the same time, the efficiency of the method. As regards the DCIOR effects, we introduce a diagnostic for estimating the deviation between DLPNO-CCSD(T) and canonical CCSD(T) for systems with significant orbital relaxation.
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