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The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit*
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Hartree–Fock exchange fitting basis sets for H to Rn †
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Spin‐component‐scaled double hybrids: An extensive search for the best fifth‐rung functionals blending DFT and perturbation theory
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Accuracy issues involved in modeling in vivo protein structures using PM 7
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Density functional theory with London dispersion corrections
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On the one-particle basis set relaxation in R12 based theories
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Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets
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Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications
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Dispersion-Corrected Mean-Field Electronic Structure Methods
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Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field
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Construction and Application of a New Dual-Hybrid Random Phase Approximation
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Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods
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How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?
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Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions
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Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets
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Construction of a Spin-Component Scaled Dual-Hybrid Random Phase Approximation
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Approaching the Hartree–Fock Limit through the Complementary Auxiliary Basis Set Singles Correction and Auxiliary Basis Sets
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Accuracy of Explicitly Correlated Local PNO-CCSD(T)
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Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals
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Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework
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Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies
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Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?
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S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
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Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries
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Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions
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Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions
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Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions
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Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method
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Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core–valence and quintuple-ζ basis sets for H to Ar and QZVPP basis sets for Li to Kr
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Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets
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Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions
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DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections
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Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy
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The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory
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Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets
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A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
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Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12¯ model
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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
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Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
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Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction
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Energy benchmarks for water clusters and ice structures from an embedded many-body expansion
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Perspective: How good is DFT for water?
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The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes
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MP2-F12 basis set convergence for the S66 noncovalent interactions benchmark: Transferability of the complementary auxiliary basis set (CABS)
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The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations
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Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
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Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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