ICCAS OpenIR
Symmetrization of the localized fragment molecular orbital basis
Yu, ZH; Hong, X; Ma, YP
2003-12-01
Source PublicationCHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
ISSN0251-0790
Volume24Issue:12Pages:2252-2255
AbstractThe UHF computation for a fragment resulted, from the breaking of the single bonds can't ensure that each of the opened-shell delocalized FMOs (fragment molecular orbitals) Psi(i)(0) has a correct electronic occupancy. It is necessary to localize {Psi(i)(0)} with the Kost method. However, the Kost localization destroys the symmetry of the localized FMO basis set {Psi(i)} in the case of fragments-such as -CH=CH- and CH that are the fragments of polynorbornyl diene and resulted from the breaking of two and three carbon-carbon single bonds respectively. In this work, the localized FMO basis {Psi(i)} for ethylenic group was taken as an example, the procedures for symmetrizing {Psi(i)} are detailed. At a higher Gaussian basis level such as 3-21G, the method that determines the length r of the bond between carbon atom and its one referential hydrogen H-R is introduced.
KeywordFragment Molecule Fmo Basis Set Symmetriation Of The Fmo Basis Set Electron Transfer
Indexed BySCI
Language英语
WOS IDWOS:000187660500029
PublisherHIGHER EDUCATION PRESS
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/80064
Collection中国科学院化学研究所
Corresponding AuthorYu, ZH
AffiliationChinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Yu, ZH,Hong, X,Ma, YP. Symmetrization of the localized fragment molecular orbital basis[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2003,24(12):2252-2255.
APA Yu, ZH,Hong, X,&Ma, YP.(2003).Symmetrization of the localized fragment molecular orbital basis.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,24(12),2252-2255.
MLA Yu, ZH,et al."Symmetrization of the localized fragment molecular orbital basis".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 24.12(2003):2252-2255.
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