高等学校化学学报 ›› 1992, Vol. 13 ›› Issue (11): 1457.

• 论文 • 上一篇    下一篇

分子积分中辅助函数的任意精度计算(Ⅲ)——不完全Gamma函数Fm(x)向后递推算法的优化

李延欣, 董夏兰, 潘守甫   

  1. 吉林大学原子与分子物理研究所
  • 收稿日期:1992-05-19 修回日期:1992-07-20 出版日期:1992-11-24 发布日期:1992-11-24
  • 通讯作者: 李延欣

Computation of Auxiliary Functions in Molecular Integrals up to Arbitrary Accuracy(Ⅲ)——Optimization of Backword Recursive Algorithm of Incomplete Gamma Function Fm(x)

Li Yan-Xin, Dong Xia-Lan, Pan Shou-Fu   

  1. Institute of Atomic and Molecular Physics, Jilin University, Changchun, 130023
  • Received:1992-05-19 Revised:1992-07-20 Online:1992-11-24 Published:1992-11-24

摘要: 对不完全Gamma函数Fm(x)两种向后递推算法(级数展开和连分式逼近)进行了严格的误差分析.论证了这两种算法的稳定条件,给出了总体优化方案,并对数值实验结果进行了讨论.

关键词: 分子积分, 高斯轨道, 任意精度计算, 不完全Gamma函数, 误差分析

Abstract: Strict error analysis is carried out for two kinds of backward recursive algorithm,series expansion and continued fraction approximation,of incomplete Gamma function Fm(x).We obtain the conditions of numerical stability for both algorithms and further suggest an optimal strategy with discussions.

Key words: Molecular integral, Gaussian orbital, Arbitrary accuracy calculation, Incomplete Gamma function, Error analysis.

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