关键词: 计算机辅助, 分子结构, 独特性, 自动化

Abstract: We used a computer aided molecular isomer construction algorithm STRU^auto to solve the difficult problem of judging the uniqueness of the molecular structure in Gaussian calculation. With the help of the iterative comparison of energy and bond length, the algorithm completed the batch deduplication of the molecular structure, avoided the error of the judgment of uniqueness of the molecular structure under normal conditions, and obtained accurate molecular isomer. Experimental results on several types of typical molecular structures show that the algorithm STRU^auto can significantly improve the efficiency of judging the uniqueness of molecular structure.

Key words: computer aided, molecular structure, uniqueness, automation