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| 具有一维和多维构型优化功能的CNDO/2程序 | |
| 引用本文： | 张瑞勤,戴国才,关大任,蔡政亭. 具有一维和多维构型优化功能的CNDO/2程序[J]. 山东大学学报(理学版), 1988, 0(4) |
| 作者姓名： | 张瑞勤 戴国才 关大任 蔡政亭 |
| 作者单位： | 山东大学物理系，山东大学物理系，山东大学理论化学研究室，山东大学理论化学研究室 |
| 摘 要： | 本文介绍了一个具有一维和多维分子几何构型优化功能的CNDO/2量子化学计算程序,给出了双原子和多原子分子的算例。改进后的计算程序能大大节省计算时间和提高计算精度。 |
| 关 键 词： | CNDO/2程序 几何构型优化 |
GEOMETRY OPTIMIZATION PROGRAM EMPLOYING THE CNDO/2 MOLECULAR ORBITAL METHOD |
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| Zhang Ruiqin Dai Guocai. GEOMETRY OPTIMIZATION PROGRAM EMPLOYING THE CNDO/2 MOLECULAR ORBITAL METHOD[J]. Journal of Shandong University, 1988, 0(4) | |
| Authors: | Zhang Ruiqin Dai Guocai |
| Abstract: | The CNDO melecular Orbital program with geometry optimization was presented.The method and the flow chart for this program were given. The calculation results of equilibrim geometry for several simple molecules were obtained.OPTCNDO only requires less computer time to provide eq- uilibrium geometries.The program now handles up to 200 atoms and 400 basis functions on the M-340s Comptuter. |
| Keywords: | CNDO/2 program geometry optimization |
| 本文献已被 CNKI 等数据库收录！ | |