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Communication: One third: A new recipe for the PBE0 paradigm
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/content/aip/journal/jcp/138/2/10.1063/1.4775591
2013-01-11
2014-07-30

Abstract

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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Scitation: Communication: One third: A new recipe for the PBE0 paradigm
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/2/10.1063/1.4775591
10.1063/1.4775591
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