TY  - JOUR
TI  - Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
AU  - Chai, Jeng-Da
AU  - Head-Gordon, Martin
T2  - Physical Chemistry Chemical Physics
AB  - 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.
DA  - 2008///
PY  - 2008
DO  - 10.1039/B810189B
VL  - 10
IS  - 44
SP  - 6615
EP  - 6620
J2  - Phys. Chem. Chem. Phys.
SN  - 1463-9076
UR  - http://dx.doi.org/10.1039/B810189B
ER  - 

TY  - JOUR
TI  - Systematic optimization of long-range corrected hybrid density functionals
AU  - Chai, Jeng-Da
AU  - Head-Gordon, Martin
T2  - The Journal of Chemical Physics
DA  - 2008/02/28/
PY  - 2008
DO  - 10.1063/1.2834918
VL  - 128
IS  - 8
SP  - 084106
J2  - J. Chem. Phys.
SN  - 0021-9606
UR  - https://doi.org/10.1063/1.2834918
Y2  - 2023/01/07/
N1  - <p>doi: 10.1063/1.2834918</p>
ER  -