Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0

作者：Zhang, Igor Ying; Su, Neil Qiang; Bremond, Eric A. G.; Adamo, Carlo^*; Xu, Xin

来源：Journal of Chemical Physics, 2012, 136(17): 174103.

DOI：10.1063/1.3703893

• BOND-DISSOCIATION ENTHALPIES
• CORRELATION-ENERGY
• THERMOCHEMICAL KINETICS
• STABILIZATION ENERGIES
• ADJUSTABLE-PARAMETERS
• BENCHMARK DATABASE
• CHEMICAL ACCURACY
• EXACT-EXCHANGE
• BASIS-SET
• I-PR

Following the XYG3 model which uses orbitals and density from B3LYP, an empirical doubly hybrid (DH) functional is developed by using inputs from PBE0. This new functional, named xDH-PBE0, has been tested on a number of different molecular properties, including atomization energies, bond dissociation enthalpies, reaction barrier heights, and nonbonded interactions. From the results obtained, xDH-PBE0 not only displays a significant improvement with respect to the parent PBE0, but also shows a performance that is comparable to XYG3. Arguably, while PBE0 is a parameter-free global hybrid (GH) functional, the B3LYP GH functional contains eight fit parameters. From a more general point of view, the present work points out that reliable and general-purpose DHs can be obtained with a limited number of fit parameters.

• 出版日期2012-5-7
• 单位厦门大学; 复旦大学