IRC MINSTEP: Difference between revisions
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The damped-velocity-Verlet algorithm for the [[IRC calculations]] uses an adaptively varying size of the time step. It | 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. {{TAG|IRC_MINSTEP}} defines the lower limit for the step size in fs. | ||
== Related tags and articles == | == Related tags and articles == | ||
Latest revision as of 12:39, 12 November 2023
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