标题: 求助：使用ATB生成小分子拓扑文件过程中遇到的问题 [打印本页] 作者Author: wangdafeixh 时间: 2021-11-16 19:53 标题: 求助：使用ATB生成小分子拓扑文件过程中遇到的问题 在使用ATB生成小分子拓扑文件，网站报错如下：
Semi-empirical geometry optimisation failed. The most likely cause is that either: (1) the geometry was inappropriate; (2) the number of hydrogen atoms or the net charge was inappropriate. Details: *** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED (seems to only fail on step 1)