ArticleNature communications2025
Understanding discrepancies in noncovalent interaction energies from wavefunction theories for large molecules.
Article in Nature communications, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Intermolecular Interactions of Large Systems: Boron Nitrides, Acenes, and Coronenes.The journal of physical chemistry. A · 2026Article
- Linear-Scaling Asymmetric Triples Correction through the Solution of the DLPNO-CCSD Lambda Equations: DLPNO-CCSD(T)Λ.Journal of chemical theory and computation · 2026Article
- Nodal Error behind Discrepancies between Coupled Cluster and Diffusion Monte Carlo.Journal of chemical theory and computation · 2026Article
- Benchmarking Nanoscale Noncovalent Complexes at the Two-Hundred-Atom Scale with Converged Local CCSD(T).The journal of physical chemistry. A · 2026Article
- Local Pair Natural Orbital-Based Coupled-Cluster Theory through Full Quadruples (DLPNO-CCSDTQ).Journal of chemical theory and computation · 2026Article
- An accurate and efficient framework for modelling the surface chemistry of ionic materials.Nature chemistry · 2025Article
- Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions.Nature communications · 2025Article
- Basis Set Incompleteness Errors in Fixed-Node Diffusion Monte Carlo Calculations on Noncovalent Interactions.Journal of chemical theory and computation · 2025Article
- Heterobimetallic Complexes That Point to When Bond Dissociation Energies Deviate from Computational Expectations.Journal of the American Chemical Society · 2025Article
- Another Angle on Benchmarking Noncovalent Interactions.Journal of chemical theory and computation · 2025Article
- Ground States for Metals from Converged Coupled Cluster Calculations.The journal of physical chemistry letters · 2025Article
- Does Basis Set Superposition Error Significantly Affect Post-CCSD(T) Corrections?Journal of computational chemistry · 2025Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Are the currently used reference methods to approximately solve the many-electron Schrödinger equation accurate enough? Here, we investigate recently reported discrepancies of noncovalent interaction energies for large molecules predicted by two of the most widely-trusted many-electron theories: diffusion quantum Monte Carlo and coupled-cluster theory. We are able to unequivocally pin down the main source of the puzzling discrepancies and present modifications to widely-used coupled-cluster methods needed for more accurate noncovalent interaction energies of large molecules on the hundred-atom scale. This is of critical impact for a wide range of applications which rely on highly-accurate interaction energies between large and polarizable molecules.
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Registered trials
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