ICCAS OpenIR
Localization of a combinatorial procedure for singly occupied fragment FMOs
Yu, ZH; Guo, YS; Peng, XQ; Xuan, ZQ
2001-10-01
Source PublicationCHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
ISSN0251-0790
Volume22Issue:10Pages:1715-1719
AbstractIn order to ensure that each of all opened shell-fragment MOs (FMO Phi (i)), obtained from the UHF computation for a molecular fragment, has a correct electronic occupancy, the FMOs Pi have to be localized. However, the specified symmetrization of the singly occupied FMOs (Phi (s)) is destroyed while Phi (s) becomes singly occupied after the Kost localization. The Perkin localization, a computational procedure after the Kost localization, transforms Phi (s) into phi (s) which possesses now the symmetrization which they should have. The way of the Kost localization and setting of the length of the bond C-HR between the carbon atom and its referential hydrogen atom H-R have great effects on the symmetric characters of the localized FMOs obtained from the Perkin localzation. In the case of the Gaussian basis sets such as STO-3G, 3-21G and 4-31G, the bond length r should be set to 0.1 nm, and when 6-31G is used, it should be 0.09 nm.
KeywordThe Kost Localization The Perkin Localization Fragment Molecular Orbital Fragmental Molecule
Indexed BySCI
Language英语
WOS IDWOS:000172051000027
PublisherHIGHER EDUCATION PRESS
Citation statistics
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/76758
Collection中国科学院化学研究所
Corresponding AuthorYu, ZH
AffiliationChinese Acad Sci, Inst Chem, State Key Lab Stable & Unstable Species, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Yu, ZH,Guo, YS,Peng, XQ,et al. Localization of a combinatorial procedure for singly occupied fragment FMOs[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2001,22(10):1715-1719.
APA Yu, ZH,Guo, YS,Peng, XQ,&Xuan, ZQ.(2001).Localization of a combinatorial procedure for singly occupied fragment FMOs.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,22(10),1715-1719.
MLA Yu, ZH,et al."Localization of a combinatorial procedure for singly occupied fragment FMOs".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 22.10(2001):1715-1719.
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