IRC_MAXSTEP

IRC_MAXSTEP = real
Default: IRC_MAXSTEP = 3.000 

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

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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_MAXSTEP defines the upper limit for the step size in fs.

Related tags and articles

IRC calculations, IRC_DIRECTION , IRC_STOP, IRC_DELTA0, IRC_MINSTEP, IRC_VNORM0