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Achieving High-Accuracy Intermolecular Interactions by Combining Coulomb-Attenuated Second-Order Møller–Plesset Perturbation Theory with Coupled Kohn–Sham Dispersion

https://doi.org/10.1021/ct5002329
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Outgoing claims: the papers this work cites, builds on, or argues with.

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Many‐Body Dispersion Interactions in Molecular Crystal Polymorphism
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Use of approximate integrals in ab initio theory. An application in MP2 energy calculations
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Can (semi)local density functional theory account for the London dispersion forces?
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Aspects of density functional theory in ab initio quantum chemistry: external correlation for free
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Chemistry without Coulomb tails
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Theory of Intermolecular Forces
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A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
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A new expansion of the Coulomb interaction
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Combining long-range configuration interaction with short-range density functionals
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RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
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Effects of Coulomb attenuation on chemical properties
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Accidental Degeneracy in Crystalline Aspirin: New Insights from High-Level ab Initio Calculations
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Importance of Vibrational Zero-Point Energy Contribution to the Relative Polymorph Energies of Hydrogen-Bonded Species
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Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
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A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller−Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies
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Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set
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Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein−Ligand Complexes
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S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
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Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP
inferredcites →https://doi.org/10.1021/ct200541hopenalex-snapshot
Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization
inferredcites →https://doi.org/10.1021/ct300215popenalex-snapshot
Accuracy of Several Wave Function and Density Functional Theory Methods for Description of Noncovalent Interaction of Saturated and Unsaturated Hydrocarbon Dimers
inferredcites →https://doi.org/10.1021/ct300484hopenalex-snapshot
Crystal Polymorphism in Oxalyl Dihydrazide: Is Empirical DFT-D Accurate Enough?
inferredcites →https://doi.org/10.1021/ct800530uopenalex-snapshot
Long-Range-Corrected Hybrids Based on a New Model Exchange Hole
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Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets
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Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory
inferredcites →https://doi.org/10.1021/jp0610416openalex-snapshot
High-Accuracy Quantum Mechanical Studies of π−π Interactions in Benzene Dimers
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A Study of the Effect of Attenuation Curvature on Molecular Correlation Energies by Introducing an Explicit Cutoff Radius into Two-Electron Integrals
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Evaluation of Theoretical Approaches for Describing the Interaction of Water with Linear Acenes
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KWIK: Coulomb Energies in O(N) Work
inferredcites →https://doi.org/10.1021/jz100418popenalex-snapshot
Failure of Conventional Density Functionals for the Prediction of Molecular Crystal Polymorphism: A Quantum Monte Carlo Study
inferredcites →https://doi.org/10.1021/jz101383zopenalex-snapshot
Predicting Organic Crystal Lattice Energies with Chemical Accuracy
inferredcites →https://doi.org/10.1021/jz201170dopenalex-snapshot
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
inferredcites →https://doi.org/10.1021/jz301694bopenalex-snapshot
Attenuating Away the Errors in Inter- and Intramolecular Interactions from Second-Order Møller–Plesset Calculations in the Small Aug-cc-pVDZ Basis Set
inferredcites →https://doi.org/10.1039/a806102eopenalex-snapshot
The structure and energetics of glycine polymorphs based on first principles simulation using density functional theory
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Advances in methods and algorithms in a modern quantum chemistry program package
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Influence of Coulomb-attenuation on exchange–correlation functional quality
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Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field
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Screened hybrid density functionals for solid-state chemistry and physics
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Adsorption of a water molecule on the MgO(100) surface as described by cluster and slab models
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Attenuated second-order Møller–Plesset perturbation theory: performance within the aug-cc-pVTZ basis
inferredcites →https://doi.org/10.1063/1.1383587openalex-snapshot
A long-range correction scheme for generalized-gradient-approximation exchange functionals
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Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
inferredcites →https://doi.org/10.1063/1.1562606openalex-snapshot
Second-order Møller–Plesset calculations with dual basis sets
inferredcites →https://doi.org/10.1063/1.1564816openalex-snapshot
Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations
inferredcites →https://doi.org/10.1063/1.1688752openalex-snapshot
A long-range-corrected time-dependent density functional theory
inferredcites →https://doi.org/10.1063/1.1824898openalex-snapshot
Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecular interaction energies
inferredcites →https://doi.org/10.1063/1.1924593openalex-snapshot
Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers
inferredcites →https://doi.org/10.1063/1.2135288openalex-snapshot
Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations
inferredcites →https://doi.org/10.1063/1.2234371openalex-snapshot
Dual-basis second-order Møller-Plesset perturbation theory: A reduced-cost reference for correlation calculations
inferredcites →https://doi.org/10.1063/1.2741248openalex-snapshot
Development of exchange-correlation functionals with minimal many-electron self-interaction error
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The origin of deficiency of the supermolecule second-order Møller-Plesset approach for evaluating interaction energies
inferredcites →https://doi.org/10.1063/1.2834918openalex-snapshot
Systematic optimization of long-range corrected hybrid density functionals
inferredcites →https://doi.org/10.1063/1.2905808openalex-snapshot
Improved supermolecular second order Møller–Plesset intermolecular interaction energies using time-dependent density functional response theory
inferredcites →https://doi.org/10.1063/1.2937446openalex-snapshot
Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs
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Dispersion-corrected Møller–Plesset second-order perturbation theory
inferredcites →https://doi.org/10.1063/1.3451078openalex-snapshot
Range-separated local hybrids
inferredcites →https://doi.org/10.1063/1.3521275openalex-snapshot
Nonlocal van der Waals density functional: The simpler the better
inferredcites →https://doi.org/10.1063/1.3544215openalex-snapshot
Double-hybrid density-functional theory made rigorous
inferredcites →https://doi.org/10.1063/1.445228openalex-snapshot
Fitting the Coulomb potential variationally in Xα molecular calculations
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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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On decomposition of second-order Mo/ller–Plesset supermolecular interaction energy and basis set effects
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On the effectiveness of monomer-, dimer-, and bond-centered basis functions in calculations of intermolecular interaction energies
inferredcites →https://doi.org/10.1063/1.473863openalex-snapshot
Basis-set convergence of correlated calculations on water
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Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals
inferredcites →https://doi.org/10.1063/1.4809981openalex-snapshot
Accelerating MP2C dispersion corrections for dimers and molecular crystals
inferredcites →https://doi.org/10.1073/pnas.0408475102openalex-snapshot
Auxiliary basis expansions for large-scale electronic structure calculations
inferredcites →https://doi.org/10.1073/pnas.1208121109openalex-snapshot
Collective many-body van der Waals interactions in molecular systems
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Shared memory multiprocessing implementation of resolution-of-the-identity second-order Møller–Plesset perturbation theory with attenuated and unattenuated results for intermolecular interactions between large molecules
inferredcites →https://doi.org/10.1080/00268978800100171openalex-snapshot
On the connection between the supermolecular Møller-Plesset treatment of the interaction energy and the perturbation theory of intermolecular forces
inferredcites →https://doi.org/10.1080/00268979609484488openalex-snapshot
Coulomb-attenuated exchange energy density functionals
inferredcites →https://doi.org/10.1103/physreva.55.3233openalex-snapshot
Optimal partition of the Coulomb operator
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Long-range–short-range separation of the electron-electron interaction in density-functional theory
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Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence
inferredcites →https://doi.org/10.1103/physrevb.76.125112openalex-snapshot
Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
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Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
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Van der Waals Density Functional for General Geometries

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Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Noncovalent Interactions in Molecular Crystals
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Convergence of attenuated second order Møller–Plesset perturbation theory towards the complete basis set limit
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Improved Description of Intra- and Intermolecular Interactions through Dispersion-Corrected Second-Order Møller–Plesset Perturbation Theory
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Defect States and Charge Transport in Quantum Dot Solids
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Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
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Attenuated MP2 with a Long-Range Dispersion Correction for Treating Nonbonded Interactions
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Computational Study of the Addition of Methanethiol to 40+ Michael Acceptors as a Model for the Bioconjugation of Cysteines
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Importance of the Electron Correlation and Dispersion Corrections in Calculations Involving Enamines, Hemiaminals, and Aminals. Comparison of B3LYP, M06-2X, MP2, and CCSD Results with Experimental Data
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Fast and Reliable Evaluation of Intermolecular Interactions with Second-Order Møller–Plesset Perturbation Theory and Small Basis Set
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Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches
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Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods
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Rubrene untwisted: common density functional theory calculations overestimate its deviant tendencies
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An energy decomposition analysis for second-order Møller–Plesset perturbation theory based on absolutely localized molecular orbitals
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The Good, the Bad, and the Ugly: “HiPen”, a New Dataset for Validating (S)QM/MM Free Energy Simulations
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