高等学校化学学报 ›› 1984, Vol. 5 ›› Issue (5): 721.

• 研究简报 • 上一篇    下一篇

CNDO/2几何优化算法的改进

陈志行   

  1. 中山大学化学系
  • 收稿日期:1983-05-06 出版日期:1984-10-24 发布日期:1984-10-24

Improvements of the Algorithm of CNDO/2 Geometry Optimization

Chen Zhixing   

  1. Chemistry Department, Zhougshan University, Guangzhou
  • Received:1983-05-06 Online:1984-10-24 Published:1984-10-24

摘要: 几何优化在量子化学中已被广泛采用.Pulay和Török首先应用梯度法解决CNDO/2几何优化的问题[1].作者曾采用Davidon变尺度法[2]编出了CNDO/2几何优化程序[3].现将该程序改编为BD-200算法语言以用于DJS-18型计算机并对算法作了进一步的研究,取得了明显的改进.

Abstract: A CNDO/2 geometry optimization program is written in the BD-200 algorithmic language for DJS-18 type computers with some study of algorithmic improvement. The optimization method proposed by Davidon is adopted with the parameter β variable versus the p-value instead of a fixed β. The density matrix of the old cycle in the optimization iteration is retained as an initial density matrix instead of a new Huckel guess for the new cycle. Variable energy tolerances are used in self-consis-tcnt-field iterations to provide increassing precision of the density matrices. These improvements result in high reliability and comparatively low computation time.

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