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An effective scheme for selecting basis sets for ab initio calculations
Zhang, RQ; Huang, JH; Bu, YX; Han, K; Lee, ST; He, GZ
关键词Ab Initio Calculation Basis Sets Population Analysis Polarization Function Diffuse Function
刊名SCIENCE IN CHINA SERIES B-CHEMISTRY
2000-08-01
43期:4页:375-388
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]ANION
英文摘要An effective scheme for selecting economical basis sets for ab initio calculations has been proposed for wide-range systems based on the analysis of different functions in the currently used basis sets. Accordingly the selection of the basis sets should be made according to the different properties and real chemical surrounding of the atoms in the systems. For normal systems, the size and level of the basis sets used for the descriptions of the constituent atoms should be increased from left to right according to the position of the atom in the periodic table. Moreover, the more the atom is negatively charged, the more the basis functions and suitable polarization functions and diffuse functions should be utilized. Whereas, for the positively charged atoms, the size of basis set may be reduced. It is not necessary to use the polarization and diffuse functions for the covalently saturated atoms with normal valence states. However, for the system involving hydrogen-bonding, weak interactions, functional groups, metallic bonding with zero valence or low positive valence, and other sensitive interactions, the polarization and diffuse functions must be used. With this scheme, reliable calculation results may be obtained with suitable basis sets and smaller computational capability. By detailed analysis of a series of systems, it has been demonstrated that this scheme is very practical and effective. This scheme may be used in Hartree-Fock, Moller-Plesset and density functional theoretical calculations. It is expected that the scheme would find important applications in the extensive calculations of large systems in chemistry, materials science, and life and biological sciences.
语种英语
WOS记录号WOS:000089289400005
引用统计
被引频次:15[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138765
专题中国科学院大连化学物理研究所
作者单位1.City Univ Hong Kong, COSDAF, Hong Kong, Hong Kong, Peoples R China
2.City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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Zhang, RQ,Huang, JH,Bu, YX,et al. An effective scheme for selecting basis sets for ab initio calculations[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,2000,43(4):375-388.
APA Zhang, RQ,Huang, JH,Bu, YX,Han, K,Lee, ST,&He, GZ.(2000).An effective scheme for selecting basis sets for ab initio calculations.SCIENCE IN CHINA SERIES B-CHEMISTRY,43(4),375-388.
MLA Zhang, RQ,et al."An effective scheme for selecting basis sets for ab initio calculations".SCIENCE IN CHINA SERIES B-CHEMISTRY 43.4(2000):375-388.
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