IRC_STOP
IRC_STOP = integer
Default: IRC_STOP = 20
Description: IRC_STOP defines the number of steps taken in the IRC calculations in which the energy must monotonously increase before the algorithm terminates. In order to avoid a premature terminations, especially close to transition states., e.g., due to a numerical noise, IRC_STOP should always be greater than 1.
Related tags and articles
IRC calculations, IRC_DIRECTION , IRC_DELTA0, IRC_MINSTEP, IRC_MAXSTEP, IRC_VNORM0