When performing the CPU only version of the FSM discussed here
After the 150 steps I opened the string.txt file in IQmol version 3.0.1 and observed this output
Is it normal to get this type of distribution? Which peak value corresponds to the transition state?
I haven’t see one quite like this but FSM does not always succeed, and in any case what it gives you is only a guess for a proper TS search (JOBTYPE = TS). I would probably use the 150 structure as my TS guess for the subsequent job. Start with a proper Hessian calculation (which is done automatically in the latest version of Q-Chem but not in some older versions).
