高斯计算中分子结构独特性的判断  

Judgment of Uniqueness of Molecular Structure in Gaussian Calculation

作　　者：王海燕[1,2] 崔文超 于爽[2] 丁益宏[2] WANG Haiyan;CUI Wenchao;YU Shuang;DING Yihong(College of Computer,Jilin Normal University,Siping 136000,Jilin Province,China;Institute of Theoretical Chemistry,Jilin University,Changchun 130021,China)

机构地区：[1]吉林师范大学计算机学院,吉林四平136000 [2]吉林大学理论化学研究所,长春130021

出　　处：《吉林大学学报（理学版）》2018年第6期1566-1569,共4页Journal of Jilin University:Science Edition

基　　金：国家自然科学基金(批准号:61373052;21473069;61502197);吉林省教育厅科研项目(批准号:JJKH20180763KJ);吉林师范大学博士科研启动基金(批准号:2013018)

摘　　要：利用计算机辅助分子异构体构建STRUauto算法,以解决高斯计算中分子结构独特性判断困难的问题.该算法借助能量和键长的迭代比较,完成分子结构的批量去重操作,避免了常规条件下分子结构独特性判断的误差,可得到准确的分子异构体.在几类典型分子结构上的实验测试结果表明,STRUauto算法能显著提高分子结构独特性判断的效率.We used a computer aided molecular isomer constructionalgorithm 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,andobtained accurate molecular isomer.Experimental results on severaltypes of typical molecular structures show that the algorithm STRU auto can significantly improve the efficiency of judging the uniqueness of molecular structure.

关 键 词：计算机辅助 分子结构 独特性 自动化 

分 类 号：O641[理学—物理化学]