标题: Problem concerning transition state [打印本页] 作者Author: mekelleche 时间: 2020-9-5 23:43 标题: Problem concerning transition state Hi everybody
I faced some trouble about locating transition state.
My problem is that the imaginary frequency doesn't belong to the broken/formed bonds in transition state, but it belong to another bond.
Can you help me fix this problem. 作者Author: 喵星大佬 时间: 2020-9-6 00:26 本帖最后由 喵星大佬 于 2020-9-6 01:45 编辑
Normally, change the first guessed structure and try again if your method and software setting are correct.
Or, please show your structure and reaction if its convenience to you.
Otherwise, no one could help you to fix it.作者Author: sobereva 时间: 2020-9-6 21:17
You located a TS corresponding to another chemical process.
You should double check if the keywords are reasonable, if the calculation level is adequate for representing the current system and reaction, and most importantly, try other initial guessing geometries.