IRC_MINSTEP

IRC_MINSTEP = real
Default: IRC_MINSTEP = 0.0250 

Description: Lower limit for the step size (in fs).

---

The damped-velocity-Verlet algorithm for the IRC calculations uses an adaptively varying size of the time step. It depends on the estimated accuracy of the previous step. 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