Doubly contracted CI method and applications
文献类型：期刊论文
| 作者 | Wang, YB; Han, HX; Zhai, GH; Suo, B; Wen, ZY |
| 刊名 | SCIENCE IN CHINA SERIES B-CHEMISTRY
 |
| 出版日期 | 2004-08-01 |
| 卷号 | 47页码:276-282 |
| 关键词 | doubly contracted CI hole-particle symmetry approximate MRCI |
| ISSN号 | 1006-9291 |
| DOI | 10.1360/03yb0256 |
| 英文摘要 | Based on the hole-particle correspondence an approximate so-called doubly contracted CI scheme is proposed. Examples calculated based on the doubly contracted CI (DCCI) scheme show that the number of configurations after contraction is reduced by three orders of magnitude, and the computation time is reduced by an order of magnitude. The examples also show that compared with experiments the DCCI and uncontracted CI have similar and reasonable accuracy to some spectroscopic parameters. |
| WOS关键词 | POTENTIAL-ENERGY SURFACES ; UNITARY GROUP-APPROACH ; CONFIGURATION-INTERACTION ; AB-INITIO ; PERTURBATION-THEORY ; GROUND-STATE |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000224391900002 |
| 出版者 | SCIENCE CHINA PRESS |
| 源URL | [http://119.78.100.186/handle/113462/24974]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Wen, ZY |
| 作者单位 | 1.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China 2.NW Univ Xian, Dept Chem, Lab PhysicoInorgan Chem, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, YB,Han, HX,Zhai, GH,et al. Doubly contracted CI method and applications[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,2004,47:276-282. |
| APA | Wang, YB,Han, HX,Zhai, GH,Suo, B,&Wen, ZY.(2004).Doubly contracted CI method and applications.SCIENCE IN CHINA SERIES B-CHEMISTRY,47,276-282. |
| MLA | Wang, YB,et al."Doubly contracted CI method and applications".SCIENCE IN CHINA SERIES B-CHEMISTRY 47(2004):276-282. |
入库方式： OAI收割
来源：近代物理研究所
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