What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite

The ORCA quantum chemistry program package

(2020) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Application of Self-Interaction Corrected Density Functional Theory to Early, Middle, and Late Transition States

(2020) Lin Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A generally applicable atomic-charge dependent London dispersion correction

(2019) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4

(2019) GOLOKESH SANTRA et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Adventures in DFT by a wavefunction theorist

(2019) Rodney J. Bartlett   JOURNAL OF CHEMICAL PHYSICS

Empirical Double‐Hybrid Density Functional Theory: A ‘Third Way’ in Between WFT and DFT

(2019) Jan M. L. Martin et al.   ISRAEL JOURNAL OF CHEMISTRY

A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction

(2019) Rajendra R. Zope et al.   JOURNAL OF CHEMICAL PHYSICS

The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit

(2018) Manoj K. Kesharwani et al.   AUSTRALIAN JOURNAL OF CHEMISTRY

Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional

(2018) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

When Hartree-Fock exchange admixture lowers DFT-predicted barrier heights: Natural bond orbital analyses and implications for catalysis

(2018) Andrew Mahler et al.   JOURNAL OF CHEMICAL PHYSICS

The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n–1)d Subvalence Correlation

(2018) Manoj K. Kesharwani et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches

(2018) Asim Najibi et al.   Journal of Chemical Theory and Computation

Is the Inversion of Phosphorus Trihalides (PF3, PCl3, PBr3, and PI3) a Diradical Process?

(2018) Zoltan Varga et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Halogen and Chalcogen Binding Dominated by Density-Driven Errors

(2018) Yeil Kim et al.   Journal of Physical Chemistry Letters

Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions

(2017) Andrew Mahler et al.   JOURNAL OF CHEMICAL PHYSICS

Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3

(2017) Saswata Dasgupta et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

(2017) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems

(2016) Laura Gagliardi et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

Asymptotic behaviour of the electron density and the Kohn–Sham potential in case of a Kohn–Sham HOMO nodal plane

(2016) Paola Gori-Giorgi et al.   MOLECULAR 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

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

Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies

(2015) Amir Karton et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Multiconfiguration Pair-Density Functional Theory

(2014) Giovanni Li Manni et al.   Journal of Chemical Theory and Computation

Double-Hybrid Density Functionals Free of Dispersion and Counterpoise Corrections for Non-Covalent Interactions

(2014) Feng Yu   JOURNAL OF PHYSICAL CHEMISTRY A

Comprehensive Analysis of Energy Minima of the 20 Natural Amino Acids

(2014) Yongna Yuan 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

Halogen Bonds: Benchmarks and Theoretical Analysis

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

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

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

Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional

(2012) Jeng-Da Chai et al.   CHEMICAL PHYSICS LETTERS

General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks

(2012) Yves A. Bernard et al.   JOURNAL OF CHEMICAL PHYSICS

A simple DFT-based diagnostic for nondynamical correlation

(2012) Uma R. Fogueri et al.   THEORETICAL CHEMISTRY ACCOUNTS

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

(2011) Amir Karton et al.   CHEMICAL PHYSICS LETTERS

Seeking for parameter-free double-hybrid functionals: The PBE0-DH model

(2011) Eric Brémond et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Symmetry-adapted perturbation theory of intermolecular forces

(2011) Krzysztof Szalewicz   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights

(2009) Jingjing Zheng et al.   Journal of Chemical Theory and Computation

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Hartree–Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals

(2008) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2008) Yan Zhao et al.   Journal of Chemical Theory and Computation

Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics†

(2008) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A