用GGA密度泛函及其长程、色散校正方法计算各类氢键的结合能

引用本文: 孙涛, 王一波. 用GGA密度泛函及其长程、色散校正方法计算各类氢键的结合能[J]. 物理化学学报, 2011, 27(11): 2553-2558. doi: 10.3866/PKU.WHXB20111017 shu

Citation: SUN Tao, WANG Yi-Bo. Calculation of the Binding Energies of Different Types of Hydrogen Bonds Using GGA Density Functional and Its Long-Range, Empirical Dispersion Correction Methods[J]. Acta Physico-Chimica Sinica, 2011, 27(11): 2553-2558. doi: 10.3866/PKU.WHXB20111017 shu

用GGA密度泛函及其长程、色散校正方法计算各类氢键的结合能

孙涛 ,
王一波

基金项目:
国家自然科学基金(20463002) (20463002)

贵州大学自然科学青年科研基金(2009068)资助项目 (2009068)

摘要: 应用广义梯度近似(GGA) (PW91 和PBE)、含动能密度的广义梯度近似(meta-GGA) (M06-L)、杂化泛函(hyper-GGA)(M06-2X、X3LYP和B3LYP)及其长程校正泛函LC-DFT(CAM-B3LYP、LC-ωPBE和ωB97X)和色散校正密度泛函(DFT-D)(ωB97X-D 和B97-D), 用多种基函数对15 种不同强度的传统氢键和非传统氢键体系的结合能进行了系统的计算与分析. 并与高精度的CCSD(T)/aug-cc-pVQZ 结果比较发现: 在上述各类泛函中, 对于氢键结合能的计算M06-2X 和ωB97X-D 泛函较为精确与可靠, 且没有必要使用过大的基函数,6-311++G(2d, 2p)或aug-cc-pVDZ 水平的基组就已足够, 各类泛函所计算结合能的基组重叠误差(BSSE)均较小, 除ωB97X和ωB97X-D外, 其它9种泛函不经BSSE校正也能得到同样甚至更准确的结果.

关键词:

English

Calculation of the Binding Energies of Different Types of Hydrogen Bonds Using GGA Density Functional and Its Long-Range, Empirical Dispersion Correction Methods

SUN Tao ,
WANG Yi-Bo

1.
Key Laboratory of Guizhou High Performance Computational Chemistry, Guiyang 550025, P. R. China; Department of Chemistry, Guizhou University, Guiyang 550025, P. R. China
Received Date: 06 May 2011
Available Online: 27 October 2011
Fund Project:
国家自然科学基金(20463002)

贵州大学自然科学青年科研基金(2009068)资助项目

Abstract: We investigated eleven exchange-correlation energy density functionals including generalized gradient approximation (GGA) (PBE, PW91), meta-GGA (M06-L), hyper-GGA (M06-2X, B3LYP, X3LYP), LC-DFT methods (CAM-B3LYP, LC-ωPBE, ωB97X), and density functional theory with dispersion corrections (DFT-D) methods (ωB97X-D, B97-D) for their performance in describing systems with conventional and non-conventional hydrogen bonds. After comparing the results using the benchmark CCSD(T)/aug-cc-pVQZ approach we found that the M06-2X and ωB97X-D functionals provided the most accurate and reliable results for the fifteen systems studied in this work with strong, moderate, and weak hydrogen bonds. It is important to employ an appropriate basis set to predict the binding energy of hydrogen bonds for all DFT methods and we found that the basis set of 6-311++G(2d, 2p) or aug-cc-pVDZ is adequate. The effect of the basis set superposition error (BSSE) is relatively small for the DFT methods tested. All the methods except for ωB97X and ωB97X-D were found to produce equally accurate or even more accurate results without BSSE correction.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

用GGA密度泛函及其长程、色散校正方法计算各类氢键的结合能

English

Calculation of the Binding Energies of Different Types of Hydrogen Bonds Using GGA Density Functional and Its Long-Range, Empirical Dispersion Correction Methods

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

用GGA密度泛函及其长程、色散校正方法计算各类氢键的结合能

English

Calculation of the Binding Energies of Different Types of Hydrogen Bonds Using GGA Density Functional and Its Long-Range, Empirical Dispersion Correction Methods

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

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

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

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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