IRC_MAXSTEP

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Revision as of 10:34, 6 November 2023 by Tbucko (talk | contribs)

IRC_MAXSTEP = real
Default: IRC_MAXSTEP = 3.000 

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_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

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