Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
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- 29 September 2008
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 10 (44), 6615-6620
- https://doi.org/10.1039/b810189b
Abstract
We report re-optimization of a recently proposed long-range corrected (LC) hybrid density functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include empirical atom–atom dispersion corrections. The resulting functional, ωB97X-D yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions. Tests show that for non-covalent systems, ωB97X-D shows slight improvement over other empirical dispersion-corrected density functionals, while for covalent systems and kinetics it performs noticeably better. Relative to our previous functionals, such as ωB97X, the new functional is significantly superior for non-bonded interactions, and very similar in performance for bonded interactions.This publication has 91 references indexed in Scilit:
- Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+The Journal of Chemical Physics, 2007
- Many-electron self-interaction error in approximate density functionalsThe Journal of Chemical Physics, 2006
- Self-interaction error of local density functionals for alkali–halide dissociationChemical Physics Letters, 2006
- Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene ComplexesJournal of the American Chemical Society, 2004
- Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchangeThe Journal of Chemical Physics, 2003
- A Systematic Failing of Current Density Functionals: Overestimation of Two-Center Three-Electron Bonding EnergiesThe Journal of Physical Chemistry A, 1998
- Incorrect Dissociation Behavior of Radical Ions in Density Functional CalculationsThe Journal of Physical Chemistry A, 1997
- Density Functional Theory of Electronic StructureThe Journal of Physical Chemistry, 1996
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964