B972-PFD:一种高精度的色散校正密度泛函方法
发布时间：2018-07-29 15:47
【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(H_2O)_(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 k J?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。
[Abstract]:A hybrid functional B972, which fits the depth of the spherical atom empirical dispersion model SAM, is found and combined into a high precision dispersion correction density functional B972-PFDs. The standard data sets of S66, S66x8 and S22 and the atmospheric hydrogen bond cluster, Adenine-Thymine 蟺. The properties of B972-PFD were tested by 蟺 stacking Watson-Crick hydrogen bond complexes and methane-bound (H _ S _ 2O) _ (20) water clusters. The test results show that the accuracy of the B972-PFD method for the S66 dataset is at the same level as that of the three new functional 蠅 B97X-VX B97M-V and 蠅 B97M-V of the Head-Gordon team, and is relative to the CCSD (T) / CBS gold quality standard. The binding energy RMSD is less than 1 k JJ mol ~ (-1), and the B972-PFD method also shows good calculation accuracy in other data sets. By studying the basis function effect, we recommend 6-311G (2dp) of Pople as the optimal performance-price ratio basis set of B972-PFD method.
【作者单位】： 贵州省高性能计算化学重点实验室;贵州大学网络与信息中心;
【基金】：国家自然科学基金(41165007) 贵州省自然科学基金(20082116)资助项目~~
【分类号】：O641.3
，
本文编号：2153167
[Abstract]:A hybrid functional B972, which fits the depth of the spherical atom empirical dispersion model SAM, is found and combined into a high precision dispersion correction density functional B972-PFDs. The standard data sets of S66, S66x8 and S22 and the atmospheric hydrogen bond cluster, Adenine-Thymine 蟺. The properties of B972-PFD were tested by 蟺 stacking Watson-Crick hydrogen bond complexes and methane-bound (H _ S _ 2O) _ (20) water clusters. The test results show that the accuracy of the B972-PFD method for the S66 dataset is at the same level as that of the three new functional 蠅 B97X-VX B97M-V and 蠅 B97M-V of the Head-Gordon team, and is relative to the CCSD (T) / CBS gold quality standard. The binding energy RMSD is less than 1 k JJ mol ~ (-1), and the B972-PFD method also shows good calculation accuracy in other data sets. By studying the basis function effect, we recommend 6-311G (2dp) of Pople as the optimal performance-price ratio basis set of B972-PFD method.
【作者单位】： 贵州省高性能计算化学重点实验室;贵州大学网络与信息中心;
【基金】：国家自然科学基金(41165007) 贵州省自然科学基金(20082116)资助项目~~
【分类号】：O641.3
，
本文编号：2153167
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