期刊
JOURNAL OF CHEMICAL PHYSICS
卷 136, 期 15, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4704370
关键词
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资金
- National Science Council of Taiwan [NSC98-2112-M-002-023-MY3]
- National Taiwan University [99R70304, 10R80914-1]
- NCTS of Taiwan
We propose a long-range corrected hybrid meta-generalized-gradient approximation (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, omega M05-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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4704370]
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