WilliamH 发表于 2023-5-21 18:57
在QST的时候，如果达到RMS convergence设定的阈值，则程序判定成功搜索到过渡态，否则继续进行QST步骤， ...

好的，谢谢您

寻常 发表于 2023-5-21 18:42
老师，有点看不明白

在QST的时候，如果达到RMS convergence设定的阈值，则程序判定成功搜索到过渡态，否则继续进行QST步骤，直至到达收敛阈值或者Max. number QST steps所设置的最大值。（建议你多翻翻官方手册，遇到不懂的名词善用Google）

WilliamH 发表于 2023-5-19 09:05
Quality: Set the TS search convergence thresholds for the root mean square (RMS) forces on the atoms ...

老师，有点看不明白

Quality: Set the TS search convergence thresholds for the root mean square (RMS) forces on the atoms. The search will stop when this criterion is satisfied.
RMS convergence: Specify the value, in eV Å-1, at which convergence is considered to take place in terms of the RMS of the gradients.
Max. number QST steps: Specify the maximum number of QST maximization cycles. If this number of cycles is reached, then the calculation will stop, even if the convergence criteria are not satisfied.