B972-PFD:一种高精度的色散校正密度泛函方法

引用本文: 何禹, 王一波. B972-PFD:一种高精度的色散校正密度泛函方法[J]. 物理化学学报, 2017, 33(6): 1149-1159. doi: 10.3866/PKU.WHXB201703291 shu

Citation: HE Yu, WANG Yi-Bo. B972-PFD: A High Accuracy Density Functional Method for Dispersion Correction[J]. Acta Physico-Chimica Sinica, 2017, 33(6): 1149-1159. doi: 10.3866/PKU.WHXB201703291 shu

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.
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
基金项目:
国家自然科学基金（41165007）和贵州省自然科学基金（20082116）资助项目

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。

关键词:

English

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

HE Yu ^1,2, ,
WANG Yi-Bo ^1,2,

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 Date: 10 January 2017
Revised Date: 09 March 2017
Available Online: 29 March 2017
Fund Project:
The project was supported by the National Natural Science Foundation of China (41165007) and Natural Science Foundation of Guizhou Province, China (20082116).

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 π…π 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

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B972-PFD:一种高精度的色散校正密度泛函方法

English

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

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

B972-PFD:一种高精度的色散校正密度泛函方法

English

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

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

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CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

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