物理化学学报 >> 2017, Vol. 33 >> Issue (6): 1149-1159.doi: 10.3866/PKU.WHXB201703291

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B972-PFD:一种高精度的色散校正密度泛函方法

何禹1,2,王一波1,2,*()   

  1. 1 贵州省高性能计算化学重点实验室,贵阳550025
    2 贵州大学网络与信息中心,贵阳550025
  • 收稿日期:2017-01-10 发布日期:2017-05-19
  • 通讯作者: 王一波 E-mail:ybw@gzu.edu.cn
  • 基金资助:
    国家自然科学基金(41165007);贵州省自然科学基金(20082116)

B972-PFD: A High Accuracy Density Functional Method for Dispersion Correction

Yu HE1,2,Yi-Bo WANG1,2,*()   

  1. 1 Key Laboratory of High Performance Computational Chemistry, Guiyang 550025, P. R. China
    2 Network and Information Center of Guizhou University, Guiyang 550025, P. R. China
  • Received:2017-01-10 Published:2017-05-19
  • Contact: Yi-Bo WANG E-mail:ybw@gzu.edu.cn
  • Supported by:
    The project was supported by the National Natural Science Foundation of China(41165007);Natural Science Foundation of Guizhou Province, China(20082116)

摘要:

发现一种与球原子经验色散模型SAM深度契合的杂化泛函B972,组合成高精度的色散校正密度泛函B972-PFD。采用S66、S66x8和S22标准数据集以及大气氢键团簇、Adenine-Thymine的ππ堆叠、Watson-Crick氢键复合物和甲烷结合(H2O)20水簇等体系测试了B972-PFD的性能。测试结果显示:对于S66数据集B972-PFD方法的精度与Head-Gordon研究组的三个新泛函ωB97X-V、B97M-V和ωB97M-V处于同一水平,相对于CCSD(T)/CBS金质标准,结合能的RMSD小于1 kJ·mol-1;在其它数据集的测试中,B972-PFD方法也表现出很好的计算精度。通过研究基函数效应,我们推荐Pople的6-311++G(2dp)作为B972-PFD方法的最优性价比基组。

关键词: 分子间相互作用, 密度泛函色散校正, 球原子色散模型, B972-PFD

Abstract:

A novel DFT-D method, B972-PFD, has been found by combining the B972 hybrid density functional with the empirical dispersion correction based on the spherical atom model (SAM). The performance of the B972-PFD method is assessed on the S66, S66x8, and S22 standard data sets, atmospheric hydrogen-bonded clusters, the Adenine-Thymine ππ stacked, Watson-Crick hydrogen-bonded complexes, and the methane to (H2O)20 water cluster. The benchmark results of the S66 test set show that B972-PFD and three recently developed density functionals, ωB97X-V, B97M-V, and ωB97M-V developed by the Head-Gordon group, are at the same level of accuracy, and have an root-mean-square deviation (RMSD) of binding energies less than 1 kJ·mol-1 relative to the CCSD(T)/CBS gold standard. The B972-PFD method also showed excellent accuracy in other data set tests. The basis set effect of the B972-PFD method has been benchmarked, and we recommend that the favorable price/performance ratios basis set is Pople's 6-311++G(2d, p).

Key words: Intermolecular Interaction, DFT-D, Spherical atom model for dispersion correction, B972-PFD

MSC2000: 

  • O641