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Communication: One third: A new recipe for the PBE0 paradigm
6. J. Hermet, C. Adamo, and P. Cortona, in Quantum Simulations of Materials and Biological Systems, edited by J. Zeng, R.-Q. Zhang, and H. R. Treutlein (Springer, Dordrecht, 2012).
8. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 09, Revision A.02, Gaussian, Inc., Wallingford, CT, 2009.
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We analyze the performances of the parameter-free hybrid density functional PBE0-1/3 obtained combining the PBE generalized-gradient functional with a predefined amount of exact exchange of 1/3, as recently discussed by Cortona [J. Chem. Phys.136, 086101 (Year: 2012)10.1063/1.3690462]. The numerical results that we have obtained for various properties, such as atomization energies (G2-148 dataset), weak interactions (NCB31 dataset), hydrogen-bond length optimizations, and dissociation energies (HB10 dataset), and vertical excitation energies, show an increased performance of PBE0-1/3 with respect to the widely used PBE0. We therefore propose to use one third as the mixing coefficient for the PBE-based hybrid functional.
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