Doubly contracted CI method
文献类型：期刊论文
| 作者 | Wang, YB; Suo, BB; Zhai, GH; Wen, ZY |
| 刊名 | CHEMICAL PHYSICS LETTERS
 |
| 出版日期 | 2004-05-11 |
| 卷号 | 389页码:315-320 |
| ISSN号 | 0009-2614 |
| DOI | 10.1016/j.cplett.2004.03.092 |
| 英文摘要 | An approximate so-called doubly contracted CI method is proposed. In this method the contraction of configurations is performed not only over the external but also over the doubly occupied orbital space by the use of perturbation theory. Examples calculated based on the doubly contracted method show that the dimension of a CI space is drastically reduced and the computation time is reduced by an order of magnitude. The accuracy of the method is tested by calculating the multiplet splitting of vinylnitrene and potential curves of nitrogen molecule. (C) 2004 Elsevier B.V. All rights reserved. |
| WOS关键词 | MULTIREFERENCE CONFIGURATION-INTERACTION ; PERTURBATION-THEORY CALCULATIONS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000221305500018 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.186/handle/113462/39669]  |
| 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,Suo, BB,Zhai, GH,et al. Doubly contracted CI method[J]. CHEMICAL PHYSICS LETTERS,2004,389:315-320. |
| APA | Wang, YB,Suo, BB,Zhai, GH,&Wen, ZY.(2004).Doubly contracted CI method.CHEMICAL PHYSICS LETTERS,389,315-320. |
| MLA | Wang, YB,et al."Doubly contracted CI method".CHEMICAL PHYSICS LETTERS 389(2004):315-320. |
入库方式： OAI收割
来源：近代物理研究所
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