Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, China.
J Chem Phys. 2013 Nov 7;139(17):174106. doi: 10.1063/1.4827024.
We present a systematic investigation on the optimized geometric parameters for covalently bonded molecules, nonbonded intermolecular complexes, and transition state structures from three PBE (Perdew-Burke-Ernzerhof)-based doubly hybrid (DH) density functionals, namely PBE0-DH, PBE0-2, and xDH-PBE0. While the former two are the B2PLYP-type of DH functionals with no fit parameters, the latter is the XYG3-type of DH functional (xDH for short) with three fit parameters, whose energy expression is constructed by using density and orbital information from another standard (general) Kohn-Sham functional (i.e., PBE0) for doing the self-consistent field calculations. Generally good performances have been obtained with all three DH functionals, in particular, with xDH-PBE0.
我们对三种基于 PBE（Perdew-Burke-Ernzerhof）的双杂化（DH）密度泛函的共价键分子、非键分子复合物和过渡态结构的优化几何参数进行了系统研究，这三种密度泛函分别是 PBE0-DH、PBE0-2 和 xDH-PBE0。前两个是没有拟合参数的 B2PLYP 型 DH 泛函，而后者是带有三个拟合参数的 XYG3 型 DH 泛函（简称 xDH），其能量表达式是通过使用另一个标准（通用）Kohn-Sham 泛函（即 PBE0）的密度和轨道信息构建的，用于进行自洽场计算。所有三种 DH 泛函都表现出了很好的性能，特别是 xDH-PBE0。
