Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C

Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?

(2017) Jonathon Witte et al.   Journal of Chemical Theory and Computation

Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

(2016) Jonathon Witte et al.   JOURNAL OF CHEMICAL PHYSICS

Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation

(2016) Yuezhi Mao et al.   JOURNAL OF CHEMICAL PHYSICS

ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

(2016) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

Screened exchange hybrid density functional for accurate and efficient structures and interaction energies

(2016) Jan Gerit Brandenburg et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory

(2016) Brina Brauer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry

(2016) Jianmin Tao et al.   PHYSICAL REVIEW LETTERS

Density Functional Theory and Hydrogen Bonds: Are We There Yet?

(2015) A. Daniel Boese   CHEMPHYSCHEM

On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer

(2015) Evangelos Miliordos et al.   JOURNAL OF CHEMICAL PHYSICS

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

(2015) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

(2015) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches

(2015) Jonathon Witte et al.   Journal of Chemical Theory and Computation

Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory

(2015) Ka Un Lao et al.   Journal of Chemical Theory and Computation

Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods

(2015) Manoj K. Kesharwani et al.   Journal of Chemical Theory and Computation

Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods

(2015) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions

(2015) Lars Goerigk   Journal of Physical Chemistry Letters

Basis set limit coupled-cluster studies of hydrogen-bonded systems

(2015) A. Daniel Boese   MOLECULAR PHYSICS

An accurate benchmark description of the interactions between carbon dioxide and polyheterocyclic aromatic compounds containing nitrogen

(2015) Sicheng Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate determination of the binding energy of the formic acid dimer: The importance of geometry relaxation

(2014) Robert Kalescky et al.   JOURNAL OF CHEMICAL PHYSICS

Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions

(2014) Brina Brauer et al.   Journal of Chemical Theory and Computation

How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry?

(2014) Lars Goerigk   Journal of Chemical Theory and Computation

Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies

(2014) Daniel G. A. Smith et al.   Journal of Chemical Theory and Computation

Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of Delocalization Error

(2014) A. Otero-de-la-Roza et al.   Journal of Chemical Theory and Computation

Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type Functionals

(2014) Bun Chan et al.   Journal of Chemical Theory and Computation

New accurate benchmark energies for large water clusters: DFT is better than expected

(2014) Tony Anacker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods

(2014) Ka Un Lao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence

(2013) Jianwei Sun et al.   JOURNAL OF CHEMICAL PHYSICS

Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: Theory and applications to intermolecular interactions involving radicals

(2013) Paul R. Horn et al.   JOURNAL OF CHEMICAL PHYSICS

An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method

(2013) Ka Un Lao et al.   JOURNAL OF CHEMICAL PHYSICS

Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies

(2013) Narbe Mardirossian et al.   Journal of Chemical Theory and Computation

Assessment of Coupled Cluster Theory and more Approximate Methods for Hydrogen Bonded Systems

(2013) A. Daniel Boese   Journal of Chemical Theory and Computation

Halogen Bonds: Benchmarks and Theoretical Analysis

(2013) Sebastian Kozuch et al.   Journal of Chemical Theory and Computation

Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?

(2013) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Binding in Radical-Solvent Binary Complexes: Benchmark Energies and Performance of Approximate Methods

(2013) Peter R. Tentscher et al.   Journal of Chemical Theory and Computation

Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified?

(2013) Ł. M. Mentel et al.   Journal of Chemical Theory and Computation

Efficient Methods for the Quantum Chemical Treatment of Protein Structures: The Effects of London-Dispersion and Basis-Set Incompleteness on Peptide and Water-Cluster Geometries

(2013) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions

(2013) Lori A. Burns et al.   Journal of Chemical Theory and Computation

The Performance of Density Functionals for Sulfate–Water Clusters

(2013) Narbe Mardirossian et al.   Journal of Chemical Theory and Computation

On the Reliability of Pure and Hybrid DFT Methods for the Evaluation of Halogen, Chalcogen, and Pnicogen Bonds Involving Anionic and Neutral Electron Donors

(2013) Antonio Bauzá et al.   Journal of Chemical Theory and Computation

Corrected small basis set Hartree-Fock method for large systems

(2013) Rebecca Sure et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Conformational Equilibria in Butane-1,4-diol: A Benchmark of a Prototypical System with Strong Intramolecular H-bonds

(2013) Sebastian Kozuch et al.   JOURNAL OF PHYSICAL CHEMISTRY A

What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?

(2013) Jan M. L. Martin   JOURNAL OF PHYSICAL CHEMISTRY A

The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule

(2013) Uma R. Fogueri et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

(2013) Narbe Mardirossian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

(2012) Holger Kruse et al.   JOURNAL OF CHEMICAL PHYSICS

Determination of Barrier Heights for Proton Exchange in Small Water, Ammonia, and Hydrogen Fluoride Clusters with G4(MP2)-Type, MPn, and SCS-MPn Procedures—A Caveat

(2012) Amir Karton et al.   Journal of Chemical Theory and Computation

Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices

(2012) Kari L. Copeland et al.   Journal of Chemical Theory and Computation

Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

(2012) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?

(2012) Stephan N. Steinmann et al.   Journal of Chemical Theory and Computation

Accuracy of Several Wave Function and Density Functional Theory Methods for Description of Noncovalent Interaction of Saturated and Unsaturated Hydrocarbon Dimers

(2012) Jaroslav Granatier et al.   Journal of Chemical Theory and Computation

Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

(2012) Holger Kruse et al.   JOURNAL OF ORGANIC CHEMISTRY

Statistics-based model for basis set superposition error correction in large biomolecules

(2012) John C. Faver et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Model for the fast estimation of basis set superposition error in biomolecular systems

(2011) John C. Faver et al.   JOURNAL OF CHEMICAL PHYSICS

Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases

(2011) Michael S. Marshall et al.   JOURNAL OF CHEMICAL PHYSICS

Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein−Ligand Complexes

(2011) John C. Faver et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections

(2011) Berhane Temelso et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmark Interaction Energies for Biologically Relevant Noncovalent Complexes Containing Divalent Sulfur

(2011) Benjamin J. Mintz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Rapid filtration algorithm to construct a minimal basis on the fly from a primitive Gaussian basis

(2010) M.J. Rayson   COMPUTER PHYSICS COMMUNICATIONS

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16

(2010) Soohaeng Yoo et al.   Journal of Physical Chemistry Letters

Calculations for millions of atoms with density functional theory: linear scaling shows its potential

(2010) D R Bowler et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Conformers of Gaseous Cysteine

(2009) Jeremiah J. Wilke et al.   Journal of Chemical Theory and Computation

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters

(2009) Vyacheslav S. Bryantsev et al.   Journal of Chemical Theory and Computation

An Atomic Counterpoise Method for Estimating Inter- and Intramolecular Basis Set Superposition Errors

(2009) Frank Jensen   Journal of Chemical Theory and Computation

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

(2009) Lars Goerigk et al.   Journal of Chemical Theory and Computation

A Systematic CCSD(T) Study of Long-Range and Noncovalent Interactions between Benzene and a Series of First- and Second-Row Hydrides and Rare Gas Atoms

(2009) Deborah L. Crittenden   JOURNAL OF PHYSICAL CHEMISTRY A

An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S†

(2009) C. David Sherrill et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance of Ab Initio and Density Functional Methods for Conformational Equilibria ofCnH2n+2Alkane Isomers (n= 4−8)†

(2009) David Gruzman et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmark Thermochemistry of the CnH2n+2Alkane Isomers (n= 2−8) and Performance of DFT and Composite Ab Initio Methods for Dispersion-Driven Isomeric Equilibria

(2009) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of Heteroatoms on Aromatic π−π Interactions: Benzene−Pyridine and Pyridine Dimer

(2009) Edward G. Hohenstein et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Highly efficient method for Kohn-Sham density functional calculations of500–10 000atom systems

(2009) M. J. Rayson et al.   PHYSICAL REVIEW B

A Study of the Effect of Attenuation Curvature on Molecular Correlation Energies by Introducing an Explicit Cutoff Radius into Two-Electron Integrals†

(2008) Anthony D. Dutoi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code

(2008) Chris-Kriton Skylaris et al.   JOURNAL OF PHYSICS-CONDENSED MATTER