中文摘要：

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π…π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（2d，p）作为B972-PFD方法的最优性价比基组。

英文摘要：

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 $66, S66x8, and S22 standard data sets, atmospheric hydrogen-bonded clusters, the Adenine-Thymine π…π stacked, Watson-Crick hydrogen-bonded complexes, and the methane to （H20）2o water cluster. The benchmark results of the S66 test set show that B972-PFD and three recently developed density functionals, wB97X-V, B97M-V, and wB97M-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）.