Hi everyone,
I am trying to do QM/MM study by SCC_DFTB method.
I have converged the structure till TS2 but after that it seems that it is not converging. I have tried by increasing the force constant too.
Same thing worked when I have use use 'PM3-PDDG' method.
Can anyone suggest me what should I do?
Thanking you,
AT
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Received on Mon Sep 19 2016 - 08:00:02 PDT
