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Transition state convergence unstoppable

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发布时间: 2023-10-31 02:15

正文摘要:

Hello, I had run a transition state calculation for the reaction between two organic molecules, but the calculation can't finish, since it looks like there is a repetition and no significant change ...

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wangzhe 发表于 Post on 2023-10-31 10:51:49
If the structure looks like your target TS state, you can use the structure of the last optimization step and submit to TS calculation again.
sobereva 发表于 Post on 2023-10-31 05:42:45
Please carefully check optimization trajectory, if the last structure doesn't look like the expected TS structure, usually you need to adjust initial guess structure and redo the calculation. Simply using calcall is not helpful in this case.

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