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.
|Autori interni:||GUIDO, Ciro Achille|
|Autori:||Ciro A. Guido; Eric Brémond; Carlo Adamo; Pietro Cortona|
|Titolo:||Communication: One third: A new recipe for the PBE0 paradigm|
|Anno del prodotto:||2013|
|Digital Object Identifier (DOI):||10.1063/1.4775591|
|Appare nelle tipologie:||1.1 Articolo in rivista|