高等学校化学学报 ›› 1985, Vol. 6 ›› Issue (8): 719.

• 研究论文 • 上一篇    下一篇

可变展开长度的STO-xG固定单ζ基函数

宁世光1, 宣仲良2   

  1. 1. 山东师范大学化学系;
    2. 淮阴师范专科学校化学科
  • 收稿日期:1984-02-20 出版日期:1985-08-24 发布日期:1985-08-24

The STO-xG Fixed Single ξ Basis Functions of Variable Expansion Length

Ning Shiguang1, Xuan Zhongliang2   

  1. 1. Shandong Normal University, Jinan;
    2. Huaiyin Teachers'College, Jiangsu
  • Received:1984-02-20 Online:1985-08-24 Published:1985-08-24

摘要: 本文报告可变展开长度的固定单ζ基函数;其ζ值取用ζ回归值或在置信水平为99.7%的ζ值区间之内。STO-xG(如STO—6·3G)固定单ζ极小基组在SCF计算方面花机时少,计算结果好,简单实用,系统性强。

Abstract: The STO-xGfixed single ξ basis functions of variable expansion length with the regression values of ζ or any values belong 10 the ζ interval of confidence level of 99.7% are presented. Comparison of the STO-xG (for example STO-6.3G) fixed single ζ mini, basis set with the appropriate STO-KG (for instance STO-4G)basis set in SCFcalculations illustrates that the former not only takes less CPUtime and provides better results, but also is practical and systematical. In addition, the results of this paper express that the proportion of kinds of basis functions of different angular momenta in the extented part of extented basis set should not overlooked, and the ζ interval of confidence level of 99.7% is valuable in considering the regions for optimizing ζ values.

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