ArticleJournal of chemical theory and computation2022
Reconciling Local Coupled Cluster with Multireference Approaches for Transition Metal Spin-State Energetics.
Article in Journal of chemical theory and computation, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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17 citing papers in PubMed.
- Improving coupled cluster theory for strongly correlated molecules with Kohn-Sham density encoding.Nature communications · 2026Article
- CO to CO2 Conversion at a Dinickel(II) Complex with Bridging Hydroxide─Emulating a Key Step of [Ni,Fe]-CO Dehydrogenase.Inorganic chemistry · 2026Article
- Benchmarking Nanoscale Noncovalent Complexes at the Two-Hundred-Atom Scale with Converged Local CCSD(T).The journal of physical chemistry. A · 2026Article
- Extensions to Extended Tight-Binding Methods for Transition-Metal Containing Systems.Journal of computational chemistry · 2026Article
- Triplet Metallovinylidenes of Palladium and Platinum Based on a Chelating P/Diazoalkene Ligand.Angewandte Chemie (International ed. in English) · 2026Article
- Computational perspective on structure, energetics, and bonding of FeCFrontiers in chemistry · 2026Article
- 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
- Performance of quantum chemistry methods for a benchmark set of spin-state energetics derived from experimental data of 17 transition metal complexes (SSE17).Chemical science · 2024Article
- Mechanistic Principles of Hydrogen Evolution in the Membrane-Bound Hydrogenase.Journal of the American Chemical Society · 2024Article
- The spin-forbidden transition in iron(IV)-oxo catalysts relevant to two-state reactivity.Science advances · 2024Article
- Approaching the Complete Basis Set Limit for Spin-State Energetics of Mononuclear First-Row Transition Metal Complexes.Journal of chemical theory and computation · 2024Article
- Correlating Structure with Spectroscopy in Ascorbate Peroxidase Compound II.Journal of the American Chemical Society · 2024Article
- Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set.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
- Comparison of the Performance of Density Functional Methods for the Description of Spin States and Binding Energies of Porphyrins.Molecules (Basel, Switzerland) · 2023Article
- On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond.The Journal of chemical physics · 2023Article
- Exploring the Accuracy Limits of PNO-Based Local Coupled-Cluster Calculations for Transition-Metal Complexes.Journal of chemical theory and computation · 2023Article
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3 authors.
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Abstract
Spin-state energetics of transition metal complexes remain one of the most challenging targets for electronic structure methods. Among single-reference wave function approaches, local correlation approximations to coupled cluster theory, most notably the domain-based local pair natural orbital (DLPNO) approach, hold the promise of bringing the accuracy of coupled cluster theory with single, double, and perturbative triple excitations, CCSD(T), to molecular systems of realistic size with acceptable computational cost. However, recent studies on spin-state energetics of iron-containing systems raised doubts about the ability of the DLPNO approach to adequately and systematically approximate energetics obtained by the reference-quality complete active space second-order perturbation theory with coupled-cluster semicore correlation, CASPT2/CC. Here, we revisit this problem using a diverse set of iron complexes and examine several aspects of the application of the DLPNO approach. We show that DLPNO-CCSD(T) can accurately reproduce both CASPT2/CC and canonical CCSD(T) results if two basic principles are followed. These include the consistent use of the improved iterative (T
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