Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds

Communication: One third: A new recipe for the PBE0 paradigm

(2013) Ciro A. Guido et al.   JOURNAL OF CHEMICAL PHYSICS

Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density Functional

(2013) Igor Ying Zhang et al.   Journal of Physical Chemistry Letters

Dispersion-Corrected Density Functional Theory for Aromatic Interactions in Complex Systems

(2012) Stephan Ehrlich et al.   ACCOUNTS OF CHEMICAL RESEARCH

Extending the applicability of the PBE0-DH double-hybrid model to weak interactions

(2012) J.C. Sancho-García   CHEMICAL PHYSICS LETTERS

Quenching of magnetism in hexagonal graphene nanoflakes by non-local electron correlation

(2012) Balázs Hajgató et al.   CHEMICAL PHYSICS LETTERS

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

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

Investigating inclusion complexes using quantum chemical methods

(2012) Mark P. Waller et al.   CHEMICAL SOCIETY REVIEWS

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

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

Note: Theoretical mixing coefficients for hybrid functionals

(2012) Pietro Cortona   JOURNAL OF CHEMICAL PHYSICS

Application of double-hybrid density functionals to charge transfer in N-substituted pentacenequinones

(2012) J. C. Sancho-García   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

Comparative Study of Single and Double Hybrid Density Functionals for the Prediction of 3d Transition Metal Thermochemistry

(2012) Wanyi Jiang et al.   Journal of Chemical Theory and Computation

DFT and Proton Transfer Reactions: A Benchmark Study on Structure and Kinetics

(2012) Giuseppe Felice Mangiatordi et al.   Journal of Chemical Theory and Computation

Assessment of DFT Exchange–Correlation Functionals for Evaluating the Multipolar Contributions to the Quadratic Nonlinear Optical Responses of Small Reference Molecules

(2012) Frédéric Castet et al.   Journal of Chemical Theory and Computation

A Hierarchy of Methods for the Energetically Accurate Modeling of Isomerism in Monosaccharides

(2012) W. M. C. Sameera et al.   Journal of Chemical Theory and Computation

Calculation of Magnetic Couplings in Hydrogen-Bonded Cu(II) Complexes Using Density Functional Theory

(2012) Nuno A. G. Bandeira et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Exploring Electrochemical Windows of Room-Temperature Ionic Liquids: A Computational Study

(2012) Yong-Hui Tian et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accurate Computation of Gas Uptake in Microporous Organic Molecular Crystals

(2012) Wenliang Li et al.   Journal of Physical Chemistry C

Improving Predictions of Gas Adsorption in Metal–Organic Frameworks with Coordinatively Unsaturated Metal Sites: Model Potentials, ab initio Parameterization, and GCMC Simulations

(2012) Linjiang Chen et al.   Journal of Physical Chemistry C

Calculation of dispersion energies

(2012) John F Dobson et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Infinite Basis Set Extrapolation for Double Hybrid Density Functional Theory 2: Effect of Adding Diffuse Basis Functions

(2012) Yao-Yuan Chuang et al.   JOURNAL OF THE CHINESE CHEMICAL SOCIETY

Enzymatic catalysis of anti-Baldwin ring closure in polyether biosynthesis

(2012) Kinya Hotta et al.   NATURE

Improving the calculation of electron paramagnetic resonance hyperfine coupling tensors for d-block metals

(2012) Erik D. Hedegård et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electron correlation methods based on the random phase approximation

(2012) Henk Eshuis et al.   THEORETICAL CHEMISTRY ACCOUNTS

Spin-component-scaled electron correlation methods

(2012) Stefan Grimme et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Organometallic Complexes of Graphene: Toward Atomic Spintronics Using a Graphene Web

(2011) Stas M. Avdoshenko et al.   ACS Nano

A theoretical study of a strongly correlated linear H50 chain

(2011) J.C. Sancho-García   CHEMICAL PHYSICS LETTERS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

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

Electron correlation effects on the first hyperpolarizability of push–pull π-conjugated systems

(2011) Marc de Wergifosse et al.   JOURNAL OF CHEMICAL PHYSICS

Basis set convergence of explicitly correlated double-hybrid density functional theory calculations

(2011) Amir Karton et al.   JOURNAL OF CHEMICAL PHYSICS

Multireference coupled-cluster theory: The easy way

(2011) Monika Musiał et al.   JOURNAL OF CHEMICAL PHYSICS

Further evidences of the quality of double-hybrid energy functionals for π-conjugated systems

(2011) J. C. Sancho-García   JOURNAL OF CHEMICAL PHYSICS

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

Half-metallicity and spin-contamination of the electronic ground state of graphene nanoribbons and related systems: An impossible compromise?

(2011) M. Huzak 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

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

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

Accurate Conformational Energy Differences of Carbohydrates: A Complete Basis Set Extrapolation

(2011) Gábor I. Csonka et al.   Journal of Chemical Theory and Computation

Double-Hybrid Density Functionals Provide a Balanced Description of Excited1Laand1LbStates in Polycyclic Aromatic Hydrocarbons

(2011) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Stability of Hydrocarbons of the Polyhedrane Family: Convergence of ab Initio Calculations and Corresponding Assessment of DFT Main Approximations

(2011) J. C. Sancho-García   Journal of Chemical Theory and Computation

Electronic Excitations of Simple Cyanine Dyes: Reconciling Density Functional and Wave Function Methods

(2011) Robert Send et al.   Journal of Chemical Theory and Computation

Ab Initio Modeling of Donor–Acceptor Interactions and Charge-Transfer Excitations in Molecular Complexes: The Case of Terthiophene–Tetracyanoquinodimethane

(2011) Juan Aragó et al.   Journal of Chemical Theory and Computation

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

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

(2011) Cui Zhang et al.   Journal of Chemical Theory and Computation

Infinite basis set extrapolation for double hybrid density functional theory 1: Effect of applying various extrapolation functions

(2011) Yao-Yuan Chuang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Recent theoretical studies of water oxidation in photosystem II

(2011) Per E.M. Siegbahn   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY

Understanding the HIV-1 Protease Reactivity with DFT: What Do We Gain from Recent Functionals?

(2011) J. Garrec et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Validation of electronic structure methods for isomerization reactions of large organic molecules

(2011) Sijie Luo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments

(2011) Denis Jacquemin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principles calculation of electronic spectra of light-harvesting complex II

(2011) Carolin König et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Lars Goerigk 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

Singlet–triplet (S0→T1) excitation energies of the [4×n] rectangular graphene nanoribbon series (n=2–6): A comparative theoretical study

(2011) Sierra Rayne et al.   Computational and Theoretical Chemistry

Circular dichroism: electronic

(2011) Ingolf Warnke et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Møller-Plesset perturbation theory: from small molecule methods to methods for thousands of atoms

(2011) Dieter Cremer   Wiley Interdisciplinary Reviews-Computational Molecular Science

Density functional theory with London dispersion corrections

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

Extending the reliability and applicability of B3LYP

(2010) Igor Ying Zhang et al.   CHEMICAL COMMUNICATIONS

Experimental and Theoretical Conformational Analysis of 5-Benzylimidazolidin-4-one Derivatives - a ‘Playground’ for Studying Dispersion Interactions and a ‘Windshield-Wiper’ Effect in Organocatalysis

(2010) Dieter Seebach et al.   HELVETICA CHIMICA ACTA

XYG3s: Speedup of the XYG3 fifth-rung density functional with scaling-all-correlation method

(2010) Igor Ying Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Basis set dependence of the doubly hybrid XYG3 functional

(2010) Igor Ying Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Benchmarks of electronically excited states: Basis set effects on CASPT2 results

(2010) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

(2010) Lars Goerigk 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

Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies

(2010) Malgorzata Biczysko et al.   Journal of Chemical Theory and Computation

An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations

(2010) Álvaro Vázquez-Mayagoitia et al.   Journal of Chemical Theory and Computation

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

Second-order state-specific multireference Møller Plesset perturbation theory: Application to energy surfaces of diimide, ethylene, butadiene, and cyclobutadiene

(2010) Uttam Sinha Mahapatra et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A performance study of density functional theory with empirical dispersion corrections and spin-component scaled second-order Møller−Plesset perturbation theory on adsorbate–zeolite interactions

(2010) Pornthip Tongying et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Density Functional Steric Analysis of Linear and Branched Alkanes

(2010) Daniel H. Ess et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Thermochemical benchmarking of hydrocarbon bond separation reaction energies: Jacob's ladder is not reversed!

(2010) Helge Krieg et al.   MOLECULAR PHYSICS

Calculations of Alkane Energies Using Long-Range Corrected DFT Combined with Intramolecular van der Waals Correlation

(2010) Jong-Won Song et al.   ORGANIC LETTERS

n-Alkane Isodesmic Reaction Energy Errors in Density Functional Theory Are Due to Electron Correlation Effects

(2010) Stefan Grimme   ORGANIC LETTERS

Theoretical study of challenging properties of intramolecularly π-stacked oligo(dibenzofulvene) organic molecular semiconductors

(2010) J. C. Sancho-García   THEORETICAL CHEMISTRY ACCOUNTS

Overcoming systematic DFT errors for hydrocarbon reaction energies

(2010) Stephan N. Steinmann et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

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

A quantum chemistry study of Diels–Alder dimerizations in benzene and anthracene

(2009) Jason Quenneville et al.   JOURNAL OF CHEMICAL PHYSICS

Strong correlations via constrained-pairing mean-field theory

(2009) Takashi Tsuchimochi et al.   JOURNAL OF CHEMICAL PHYSICS

On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f[sup 0] actinide species

(2009) Emmanuel Fromager et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected double-hybrid density functionals

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

Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method

(2009) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

(2009) Denis Jacquemin 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

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

A Universal Damping Function for Empirical Dispersion Correction on Density Functional Theory

(2009) Yi Liu et al.   MATERIALS TRANSACTIONS

The role of exchange in systematic DFT errors for some organic reactions

(2009) David R. B. Brittain et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals

(2009) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Order-Nimplementation of exact exchange in extended insulating systems

(2009) Xifan Wu et al.   PHYSICAL REVIEW B

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

Accurate Simulation of Optical Properties in Dyes

(2008) Denis Jacquemin et al.   ACCOUNTS OF CHEMICAL RESEARCH

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

A new parameter-free correlation functional based on an average atomic reduced density gradient analysis

(2008) Vincent Tognetti et al.   JOURNAL OF CHEMICAL PHYSICS

Adiabatic connection forms in density functional theory: H2 and the He isoelectronic series

(2008) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS

Multireference state-specific Mukherjee’s coupled cluster method with noniterative triexcitations

(2008) Kiran Bhaskaran-Nair et al.   JOURNAL OF CHEMICAL PHYSICS

Implementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons

(2008) Roberto Peverati et al.   Journal of Chemical Theory and Computation

Improved Description of Stereoelectronic Effects in Hydrocarbons Using Semilocal Density Functional Theory

(2008) Gábor I. Csonka et al.   Journal of Chemical Theory and Computation

Dependence of Charge-Transport Parameters on Static Correlation and Self-Interaction Energy: The Case of a 1,4-Bis(Phenylethynyl)Benzene Derivative Conjugated Molecule

(2008) J. C. Sancho-García et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Empirical Corrections to Density Functional Theory Highlight the Importance of Nonbonded Intramolecular Interactions in Alkanes

(2008) Matthew D. Wodrich et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Double-Hybrid Functionals for Thermochemical Kinetics

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