| 分子对称性与从头计算程序 |
| |
| 引用本文： | 曹小平,王家振,廖沐真,吴国是. 分子对称性与从头计算程序[J]. 清华大学学报(自然科学版), 1988, 0(6) |
| |
| 作者姓名： | 曹小平 王家振 廖沐真 吴国是 |
| |
| 作者单位： | 化学系，化学系，化学系，学系 |
| |
| 摘 要： | 利用分子对称性对矩阵进行分类。通过引入对称－矩阵和超矩阵概念，并确定它们的运算规则，从而极大地简化了计算，节省了内存和改善了收敛性。由于采用了分壳层计算，避免了大量重复计算。在程序的编制中还利用了数组动态存储技术，使程序能同时用于微机和其它类型的计算机。
|
| 关 键 词： | 分子对称性 矩阵 从头计算程序 |
Molecular Symmetry and ab initio Calculation Program |
| |
| Cao Xiaoping,Wang Jiazhen,Liao Muzhen,Wu Guoshi. Molecular Symmetry and ab initio Calculation Program[J]. Journal of Tsinghua University(Science and Technology), 1988, 0(6) |
| |
| Authors: | Cao Xiaoping Wang Jiazhen Liao Muzhen Wu Guoshi |
| |
| Affiliation: | Department of Chemistry |
| |
| Abstract: | The matrix elements can be grouped into shells by means of the molecular symmetry. By introducing the concepts of symmetry-matrix and symmetry-supermatrix and determining their operation methods, the computational efforts and computer memony can be greatly reduced. By using the shell integral technique, a lot of repeated calculations can be avoided. The method of storage dynamical allocation is also used in programming, so the program can run on microcomputer or other kinds of computers. |
| |
| Keywords: | molecular symmetry matrix ab initio calculation program |
| 本文献已被 CNKI 等数据库收录！ |
|
