Localization of a combinatorial procedure for singly occupied fragment FMOs
文献类型：期刊论文
| 作者 | Yu, ZH; Guo, YS; Peng, XQ; Xuan, ZQ |
| 刊名 | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
 |
| 出版日期 | 2001-10-01 |
| 卷号 | 22期号:10页码:1715-1719 |
| 关键词 | The Kost Localization The Perkin Localization Fragment Molecular Orbital Fragmental Molecule |
| ISSN号 | 0251-0790 |
| 英文摘要 | In 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000172051000027 |
| 出版者 | HIGHER EDUCATION PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/76757]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Yu, ZH |
| 作者单位 | Chinese Acad Sci, Inst Chem, State Key Lab Stable & Unstable Species, Beijing 100080, Peoples R China |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：化学研究所
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