Related references
Note: Only part of the references are listed.Empirical Double-Hybrid Density Functional Theory: A 'Third Way' in Between WFT and DFT
Jan M. L. Martin et al.
ISRAEL JOURNAL OF CHEMISTRY (2020)
The ORCA quantum chemistry program package
Frank Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Application of Self-Interaction Corrected Density Functional Theory to Early, Middle, and Late Transition States
Lin Li et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
Quantifying and Understanding Errors in Molecular Geometries
Stefan Vuckovic et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
A generally applicable atomic-charge dependent London dispersion correction
Eike Caldeweyher et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
Golokesh Santra et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
Adventures in DFT by a wavefunction theorist
Rodney J. Bartlett
JOURNAL OF CHEMICAL PHYSICS (2019)
Is the Inversion of Phosphorus Trihalides (PF3, PCl3, PBr3, and PI3) a Diradical Process?
Zoltan Varga et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
Halogen and Chalcogen Binding Dominated by Density-Driven Errors
Yeil Kim et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
Rajendra R. Zope et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Survival of the most transferable at the top of Jacob's ladder: Defining and testing the ωB97M(2) double hybrid density functional
Narbe Mardirossian et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
When Hartree-Fock exchange admixture lowers DFT-predicted barrier heights: Natural bond orbital analyses and implications for catalysis
Andrew Mahler et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation
Manoj K. Kesharwani et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
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
Asim Najibi et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems
Laura Gagliardi et al.
ACCOUNTS OF CHEMICAL RESEARCH (2017)
Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions
Andrew Mahler et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3
Saswata Dasgupta et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods
Manoj K. Kesharwani et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
Narbe Mardirossian et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Asymptotic behaviour of the electron density and the Kohn-Sham potential in case of a Kohn-Sham HOMO nodal plane
Paola Gori-Giorgi et al.
MOLECULAR PHYSICS (2016)
Accurate Reaction Barrier Heights of Pericyclic Reactions: Surprisingly Large Deviations for the CBS-QB3 Composite Method and Their Consequences in DFT Benchmark Studies
Amir Karton et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2015)
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Yihan Shao et al.
MOLECULAR PHYSICS (2015)
Perspective: Fifty years of density-functional theory in chemical physics
Axel D. Becke
JOURNAL OF CHEMICAL PHYSICS (2014)
Multiconfiguration Pair-Density Functional Theory
Giovanni Li Manni et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Conformational Equilibria in Butane-1,4-diol: A Benchmark of a Prototypical System with Strong Intramolecular H-bonds
Sebastian Kozuch et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
Double-Hybrid Density Functionals Free of Dispersion and Counterpoise Corrections for Non-Covalent Interactions
Feng Yu
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
Comprehensive Analysis of Energy Minima of the 20 Natural Amino Acids
Yongna Yuan et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
omega B97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
Narbe Mardirossian et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Halogen Bonds: Benchmarks and Theoretical Analysis
Sebastian Kozuch et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
A simple DFT-based diagnostic for nondynamical correlation
Uma R. Fogueri et al.
THEORETICAL CHEMISTRY ACCOUNTS (2013)
Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional
Jeng-Da Chai et al.
CHEMICAL PHYSICS LETTERS (2012)
General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks
Yves A. Bernard et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Symmetry-adapted perturbation theory of intermolecular forces
Krzysztof Szalewicz
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data
Amir Karton et al.
CHEMICAL PHYSICS LETTERS (2011)
Seeking for parameter-free double-hybrid functionals: The PBE0-DH model
Eric Bremond et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
Jan Rezac et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
Lars Goerigk et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Property-optimized Gaussian basis sets for molecular response calculations
Dmitrij Rappoport et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights
Jingjing Zheng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Density functionals with broad applicability in chemistry
Yan Zhao et al.
ACCOUNTS OF CHEMICAL RESEARCH (2008)
Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals
Benjamin G. Janesko et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
Yan Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
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
Amir Karton et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Assessment of a long-range corrected hybrid functional
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Semiempirical hybrid density functional with perturbative second-order correlation
S Grimme
JOURNAL OF CHEMICAL PHYSICS (2006)
Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
Y Zhao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional
JP Perdew et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Development of density functionals for thermochemical kinetics
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
Regional self-interaction correction of density functional theory
T Tsuneda et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
The spin-flip approach within time-dependent density functional theory: Theory and applications to diradicals
YH Shao et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency
F Weigend
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)
Adiabatic connection for kinetics
BJ Lynch et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)