ArticleNature communications2021
Interactions between large molecules pose a puzzle for reference quantum mechanical methods.
Article in Nature communications, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 49 papers.
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Who cites it
49 citing papers in PubMed.
- Intermolecular Interactions of Large Systems: Boron Nitrides, Acenes, and Coronenes.The journal of physical chemistry. A · 2026Article
- Nodal Error behind Discrepancies between Coupled Cluster and Diffusion Monte Carlo.Journal of chemical theory and computation · 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
- 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
- Performance of Diffusion Monte Carlo Calculations for Predicting the Relative Energies of Quinoidal and Nonquinoidal Species.The journal of physical chemistry letters · 2025Article
- An accurate and efficient framework for modelling the surface chemistry of ionic materials.Nature chemistry · 2025Article
- Understanding discrepancies in noncovalent interaction energies from wavefunction theories for large molecules.Nature communications · 2025Article
- Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions.Nature communications · 2025Article
- Multireference diffusion Monte Carlo reaches 2D materials.Scientific reports · 2025Article
- Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force Fields.Journal of the American Chemical Society · 2025Article
- Article
- Studying Noncovalent Interactions in Molecular Systems with Machine Learning.Chemical reviews · 2025Review
- Multi-Level Coupled-Cluster Description of Crystal Lattice Energies.Journal of chemical theory and computation · 2025Article
- Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction.Journal of chemical theory and computation · 2025Article
- Basis Set Incompleteness Errors in Fixed-Node Diffusion Monte Carlo Calculations on Noncovalent Interactions.Journal of chemical theory and computation · 2025Article
- Another Angle on Benchmarking Noncovalent Interactions.Journal of chemical theory and computation · 2025Article
- Enabling Accurate and Large-Scale Explicitly Correlated CCSD(T) Computations via a Reduced-Cost and Parallel Implementation.Journal of chemical theory and computation · 2025Article
- Near-Basis-Set-Limit Double-Hybrid DFT Energies with Exceptionally Low Computational Costs.The journal of physical chemistry letters · 2025Article
- Overview of Developments in the MRCC Program System.The journal of physical chemistry. A · 2025Article
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Authors and funding
7 authors.
Funding
Abstract
Quantum-mechanical methods are used for understanding molecular interactions throughout the natural sciences. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] are state-of-the-art trusted wavefunction methods that have been shown to yield accurate interaction energies for small organic molecules. These methods provide valuable reference information for widely-used semi-empirical and machine learning potentials, especially where experimental information is scarce. However, agreement for systems beyond small molecules is a crucial remaining milestone for cementing the benchmark accuracy of these methods. We show that CCSD(T) and DMC interaction energies are not consistent for a set of polarizable supramolecules. Whilst there is agreement for some of the complexes, in a few key systems disagreements of up to 8 kcal mol
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