IRC_MINSTEP
IRC_MINSTEP = real
Default: IRC_MINSTEP = 0.0250
Description: The damped velocity Verlet algorithm for the IRC calculations uses a variable step size that dependence on the estimated accuracy of the previous step. The parameter IRC_MINSTEP defines the lower limit for the step size (in fs).
Related tags and articles
IRC calculations, IRC_DIRECTION , IRC_STOP, IRC_DELTA0, IRC_MAXSTEP, IRC_VNORM0