在传统遗传算法的基础上提出了单母体遗传算法(single-parent genetic algorithm,SPGA),通过对母体团簇实施两种不同的变异操作对结构进行优化,给出了分子团簇结构优化的算法实现.结合TIP3P模型势函数,研究了水分子团簇(H2O)n(n≤14)的稳定结构.优化结构和已有理论及实验结果一致.计算结果表明当n<8时,平均结合能随n增加较快;当n≥8时有小的起伏.n=4,8,10,12的团簇结构具有较高对称性,比较稳定. Based on the traditional genetic algorithm, a single-parent genetic algorithm (SPGA) was proposed to optimize the structure by performing two different mutation operations on the parent cluster. The algorithm of optimizing the molecular cluster structure The stable structure of water cluster (H2O) n (n≤14) was studied by the potential function of TIP3P model.The optimized structure is consistent with the existing theoretical and experimental results.The calculated results show that when n <8, the average binding energy With n increased rapidly; when n ≥ 8, there is a small fluctuation .n = 4,8,10,12 cluster structure has a high symmetry, more stable.