高等学校化学学报 ›› 1998, Vol. 19 ›› Issue (5): 796.

• 论文 • 上一篇    下一篇

孪函数N电子基向Slater多电子反对称基的展开

王国力, 刘靖尧, 孙家鍾   

  1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春, 130023
  • 收稿日期:1997-01-30 出版日期:1998-05-24 发布日期:1998-05-24
  • 通讯作者: 刘靖尧
  • 作者简介:王国力,男,29岁,博士.
  • 基金资助:

    国家自然科学基金

The Expansion Formula of Geminal N-Electron Basis Set in Terms of Slater Determinants

WANG Guo-Li, LIU Jing-Yao, SUN Chia-Chung   

  1. Institute of Theoretical Chemistry and National Key Laboratary of Computational Theoretical Chemistry, Jinlin University, Changchun, 130023
  • Received:1997-01-30 Online:1998-05-24 Published:1998-05-24

摘要: 发展了一套孪函数多电子基向Slater行列式的展开方法,并得到展开系数的解析表达式,使得孪函数多电子基直接与Hartree-Fock从头计算相关联.

关键词: 辛群, 孪函数, N 电子基组, Slater行列式

Abstract: By means of a deeper investigation of geminal N-electron basis set, the expansion formula of geminal N-electron basis set in terms of Slater determinants is obtained, in which the expansion coefficients are given explicity. As a direct result, the Hartree-Fock ab initio calculations can be taken as the starting point in the application of the geminal N-electron basis set for practical use.

Key words: Symplectic group, Geminal, N-electron basis, Slater determinant

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