ArticleThe journal of physical chemistry. A2021
Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations.
Article in The journal of physical chemistry. A, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed.
- Nodal Error behind Discrepancies between Coupled Cluster and Diffusion Monte Carlo.Journal of chemical theory and computation · 2026Article
- Local Energy Decomposition of Intramolecular Interactions: The CovaLED Approach and Its Application to Molecular Recognition in Biomolecular Assemblies.ACS central science · 2026Article
- Benchmarking Nanoscale Noncovalent Complexes at the Two-Hundred-Atom Scale with Converged Local CCSD(T).The journal of physical chemistry. A · 2026Article
- LEDAW: An Integrated Software Suite with GUI for Automating Local Energy Decomposition Analysis of Molecular Interactions.Journal of chemical information and modeling · 2025Article
- 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
- Exploring the Accuracy Limits of PNO-Based Local Coupled-Cluster Calculations for Transition-Metal Complexes.Journal of chemical theory and computation · 2023Article
- A Cost Effective Scheme for the Highly Accurate Description of Intermolecular Binding in Large Complexes.International journal of molecular sciences · 2022Article
- Reconciling Local Coupled Cluster with Multireference Approaches for Transition Metal Spin-State Energetics.Journal of chemical theory and computation · 2022Article
- Open-Shell Variant of the London Dispersion-Corrected Hartree-Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies.Journal of chemical theory and computation · 2022Article
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Authors and funding
5 authors.
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Abstract
Over the last two decades, the local approximation has been successfully used to extend the range of applicability of the "gold standard" singles and doubles coupled-cluster method with perturbative triples CCSD(T) to systems with hundreds of atoms. The local approximation error grows in absolute value with the increasing system size, i.e., by increasing the number of electron pairs in the system. In this study, we demonstrate that the recently introduced two-point extrapolation scheme for approaching the complete pair natural orbital (PNOs) space limit in domain-based pair natural orbital CCSD(T) calculations drastically reduces the dependence of the error on the system size, thus opening up unprecedented opportunities for the calculation of benchmark quality relative energies for large systems.
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