Chem. J. Chinese Universities ›› 1984, Vol. 5 ›› Issue (5): 721.
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Chen Zhixing
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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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Chen Zhixing . Improvements of the Algorithm of CNDO/2 Geometry Optimization[J]. Chem. J. Chinese Universities, 1984, 5(5): 721.
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http://www.cjcu.jlu.edu.cn/EN/Y1984/V5/I5/721