4.6 Review

Delocalization error: The greatest outstanding challenge in density-functional theory

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PSI4: an open-source ab initio electronic structure program

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WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

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

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Singlet-Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory

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

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Merits and limits of the modified Becke-Johnson exchange potential

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PHYSICAL REVIEW B (2011)

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Twelve outstanding problems in ground-state density functional theory: A bouquet of puzzles

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INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)

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Hybrid functionals including random phase approximation correlation and second-order screened exchange

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Rung 3.5 density functionals

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PHYSICAL REVIEW B (2010)

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Ab initio molecular simulations with numeric atom-centered orbitals

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COMPUTER PHYSICS COMMUNICATIONS (2009)

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JOURNAL OF CHEMICAL PHYSICS (2009)

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Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

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JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

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Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics

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JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

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Second-Order Perturbation Theory with Fractional Charges and Fractional Spins

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Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules

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JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

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Local Hybrid Functionals with an Explicit Dependence on Spin Polarization

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JOURNAL OF PHYSICAL CHEMISTRY A (2009)

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Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

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PHYSICAL REVIEW LETTERS (2009)

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Dispersionless Density Functional Theory

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PHYSICAL REVIEW LETTERS (2009)

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

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PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2009)

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Simultaneous α-Hole and Hydrogen Bonding by Sulfur- and Selenium-Containing Heterocycles

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Fractional spins and static correlation error in density functional theory

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Systematic optimization of long-range corrected hybrid density functionals

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

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Erin R. Johnson et al.

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Range Separation and Local Hybridization in Density Functional Theory

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Double-hybrid functionals for thermochemical kinetics

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Fractional charge perspective on the band gap in density-functional theory

Aron J. Cohen et al.

PHYSICAL REVIEW B (2008)

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Restoring the density-gradient expansion for exchange in solids and surfaces

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PHYSICAL REVIEW LETTERS (2008)

Editorial Material Multidisciplinary Sciences

Insights into current limitations of density functional theory

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Local hybrid functionals based on density matrix products

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Local hybrid exchange-correlation functionals based on the dimensionless density gradient

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CHEMICAL PHYSICS LETTERS (2007)

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Assessment of the efficiency of long-range corrected functionals for some properties of large compounds

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JOURNAL OF CHEMICAL PHYSICS (2007)

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Halogen bonding:: the σ-hole

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JOURNAL OF MOLECULAR MODELING (2007)

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Assessment of a long-range corrected hybrid functional

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Influence of the exchange screening parameter on the performance of screened hybrid functionals

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Many-electron self-interaction error in approximate density functionals

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W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions

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A simple effective potential for exchange

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A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections

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MPW1K performs much better than B3LYP in DFT calculations on reactions that proceed by proton-coupled electron transfer (PCET)

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Scaling down the Perdew-Zunger self-interaction correction in many-electron regions

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Self-interaction-free exchange-correlation functional for thermochemistry and kinetics

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Semiempirical hybrid density functional with perturbative second-order correlation

S Grimme

JOURNAL OF CHEMICAL PHYSICS (2006)

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Influence of Coulomb-attenuation on exchange-correlation functional quality

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Reaction barrier heights from an exact-exchange-based density-functional correlation model

RM Dickson et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

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Halogen bonding based recognition processes: A world parallel to hydrogen bonding

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ACCOUNTS OF CHEMICAL RESEARCH (2005)

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Real-space post-Hartree-Fock correlation models

AD Becke

JOURNAL OF CHEMICAL PHYSICS (2005)

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Application of 25 density functionals to dispersion-bound homomolecular dimers

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CHEMICAL PHYSICS LETTERS (2004)

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A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

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CHEMICAL PHYSICS LETTERS (2004)

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Regional self-interaction correction of density functional theory

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JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)

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A real-space model of nondynamical correlation

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Local hybrid functionals

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Accurate polymer polarizabilities with exact exchange density-functional theory

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JOURNAL OF CHEMICAL PHYSICS (2003)

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Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study

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Improving difficult reaction barriers with self-interaction corrected density functional theory

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Influence of the self-interaction error on the structure of the DFT exchange hole

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CHEMICAL PHYSICS LETTERS (2002)

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Description of C(sp2)-C(sp2) rotation in butadiene by density functionals

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A long-range correction scheme for generalized-gradient-approximation exchange functionals

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JOURNAL OF CHEMICAL PHYSICS (2001)

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JOURNAL OF PHYSICAL CHEMISTRY A (2001)

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Correct dissociation behavior of radical ions such as H2+ in density functional calculations

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JOURNAL OF CHEMICAL PHYSICS (2001)

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JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2000)

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Adiabatic connection for kinetics

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JOURNAL OF PHYSICAL CHEMISTRY A (2000)

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Can density functional theory describe multi-reference systems? Investigation of carbenes and organic biradicals

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PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)