标题: ATB提交出现Details: *** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVE... [打印本页] 作者Author: 一个小瓜皮 时间: 2020-9-24 10:42 标题: ATB提交出现Details: *** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVE... 请问下各位老师，我在ATB提交的文件中出现了下面报错
Your job that was submitted at 04:09:14 on 2020-09-24 (ID 594842) terminated with the following error: 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)
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