Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory

Halogen Bonds: Benchmarks and Theoretical Analysis

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

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

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

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

B2-PPW91: A promising double-hybrid density functional for the electric response properties

(2012) Afshan Mohajeri et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated Wn theory: W1-F12 and W2-F12

(2012) Amir Karton et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0

(2012) Igor Ying Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Density-Functional Errors in Alkanes: A Real-Space Perspective

(2012) Erin R. Johnson et al.   Journal of Chemical Theory and Computation

Unrestricted Prescriptions for Open-Shell Singlet Diradicals: Using Economical Ab Initio and Density Functional Theory to Calculate Singlet–Triplet Gaps and Bond Dissociation Curves

(2012) Daniel H. Ess et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions

(2012) Kevin E. Riley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Explicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures?

(2012) Amir Karton et al.   MOLECULAR PHYSICS

A simple DFT-based diagnostic for nondynamical correlation

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

Electron correlation methods based on the random phase approximation

(2012) Henk Eshuis 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

Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

(2011) Lars Goerigk et al.   CHEMPHYSCHEM

Doubly hybrid density functional for accurate description of thermochemistry, thermochemical kinetics and nonbonded interactions

(2011) Igor Ying Zhang et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Double-hybrid density-functional theory made rigorous

(2011) Kamal Sharkas et al.   JOURNAL OF CHEMICAL PHYSICS

Rigorous formulation of two-parameter double-hybrid density-functionals

(2011) Emmanuel Fromager   JOURNAL OF CHEMICAL PHYSICS

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

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

Communication: Rationale for a new class of double-hybrid approximations in density-functional theory

(2011) Julien Toulouse et al.   JOURNAL OF CHEMICAL PHYSICS

Obtaining Good Performance With Triple-ζ-Type Basis Sets in Double-Hybrid Density Functional Theory Procedures

(2011) Bun Chan 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

Assessment of Theoretical Methods for Complexes of Gold(I) and Gold(III) with Unsaturated Aliphatic Hydrocarbon: Which Density Functional Should We Choose?

(2011) Runhua Kang 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

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Products and Mechanism of Acene Dimerization. A Computational Study

(2011) Sanjio S. Zade et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

(2011) Sebastian Kozuch et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz

(2011) I. Y. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Basis set consistent revision of the S22 test set of noncovalent interaction energies

(2010) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov 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

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction

(2010) Sebastian Kozuch et al.   Journal of Physical Chemistry C

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Assessment of double-hybrid energy functionals for π-conjugated systems

(2009) J. C. Sancho-García et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected double-hybrid density functionals

(2009) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range-corrected hybrids including random phase approximation correlation

(2009) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

“Mindless” DFT Benchmarking

(2009) Martin Korth et al.   Journal of Chemical Theory and Computation

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

Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods

(2009) Yan Zhao et al.   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

Optimization and Basis-Set Dependence of a Restricted-Open-Shell Form of B2-PLYP Double-Hybrid Density Functional Theory

(2009) David C. Graham 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

Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation

(2009) Julien Toulouse et al.   PHYSICAL REVIEW LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

(2009) Y. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost

(2008) Tobias Schwabe et al.   ACCOUNTS OF CHEMICAL RESEARCH

The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach

(2008) Gustavo E. Scuseria et al.   JOURNAL OF CHEMICAL PHYSICS

Monoligand Zn(II) Complexes:  Ab Initio Benchmark Calculations and Comparison with Density Functional Theory Methodologies

(2008) Víctor M. Rayón et al.   Journal of Chemical Theory and Computation

Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation

(2008) Tobias Benighaus et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS

Fundamental vibrational frequencies and dominant resonances in methylamine isotopologues byab initio and density functional theory methods

(2007) Chen Levi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Double-Hybrid Functionals for Thermochemical Kinetics

(2007) Alex Tarnopolsky et al.   JOURNAL OF PHYSICAL CHEMISTRY A