Physics – Chemical Physics
Scientific paper
2012-01-09
J. Chem. Phys. 136, 154109 (2012)
Physics
Chemical Physics
accepted for publication in J. Chem. Phys., 75 pages, 6 figures, supplementary material included
Scientific paper
We propose a long-range corrected hybrid meta-GGA functional, based on a global hybrid meta-GGA functional, M05 [Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005)], and empirical atom-atom dispersion corrections. Our resulting functional, omegaM05-D, is shown to be accurate for a very wide range of applications, such as thermochemistry, kinetics, noncovalent interactions, equilibrium geometries, frontier orbital energies, fundamental gaps, and excitation energies. In addition, we present three new databases, IP131 (131 ionization potentials), EA115 (115 electron affinities), and FG115 (115 fundamental gaps), consisting of experimental molecular geometries and accurate reference values, which will be useful in the assessment of the accuracy of density functional approximations.
Chai Jeng-Da
Li Guan-De
Lin You-Sheng
Tsai Chen-Wei
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