Application of 25 density functionals to dispersion-bound homomolecular dimers
Application of 25 density functionals to dispersion-bound homomolecular dimers
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DOI：
10.1016/j.cplett.2004.07.029
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发表时间：
2004-08-21
影响因子：
2.8
通讯作者：
DiLabio, GA
中科院分区：
文献类型：
--
作者：
Johnson, ER;Wolkow, RA;DiLabio, GA
研究了25种密度泛函理论（DFT）方法对Ne-2，Ar-2，（CH_4）_2，（C，H-2（4））_2和苯二聚体三种构象的处理能力。只有PW 91、HTCH 407和VSXC预测所有二聚体被结合。然而，VSXC强烈过度结合所有复合物。的DFT预测排斥势能面（PES）平行苯在大的分离，在MP2。VSXC、B1 B 95、BB 95和BB 1 K以及在较小程度上的OLYP和O3 LYP对所使用的积分网格的大小敏感。当使用标准网格时，这些方法预测一个或多个二聚体PES上的多个最小值。皇冠版权所有（C）2004年出版的爱思唯尔B. V.保留所有权利。
The ability of 25 density functional theory (DFT) methods to treat Ne-2, Ar-2, (CH4)2, (C,H-2(4))2 and three conformations of the benzene dimer was studied. Only PW91, HTCH407, and VSXC predict all dimers to be bound. However, VSXC strongly over-binds all of the complexes. The DFTs predict repulsive potential energy surfaces (PES) for parallel benzene at large separations, in contrast to MP2. VSXC, B1B95, BB95, and BB1K, and to a lesser extent OLYP and O3LYP, are sensitive to the size of the integration grid used. When used with standard grids, these methods predict multiple minima on one or more dimer PESs. Crown Copyright (C) 2004 Published by Elsevier B.V. All rights reserved.