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建立了AM1级别的最大重迭对称性分子轨道计算方案(MOSMO)。采用通常的半经验分子轨道方法AM1级别中完全相同的参数,计算了各种分子的几何参数等。所得计算结果与实验值及HF/6-31G*从头算方法计算结果相符,说明提出的计算方案是可行的。同时,由于提出的计算方案过程简单,更易推广使用到从头算方法难以解决的大分子体系和超分子体系的结构和性质研究。
The maximal overlapping symmetry molecular orbital calculation scheme (MOSMO) was established at AM1 level. Using the same semi-empirical molecular orbital method AM1 grade exactly the same parameters, calculated a variety of molecular geometry parameters. The calculated results are in good agreement with the experimental results and the ab initio calculation method of HF / 6-31G *, which shows that the proposed calculation scheme is feasible. At the same time, due to the simple calculation procedure proposed, it is easier to popularize the structure and properties of macromolecule systems and supramolecular systems which are hard to be solved by ab initio method.