View source for IRC MAXSTEP

{{DISPLAYTITLE:IRC_MAXSTEP}}
{{TAGDEF|IRC_MAXSTEP|real | 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. {{TAG|IRC_MAXSTEP}} defines the upper limit for the step size in fs.

== Related tags and articles ==
[[IRC calculations]],
{{TAG|IRC_DIRECTION }},
{{TAG|IRC_STOP}},
{{TAG|IRC_DELTA0}},
{{TAG|IRC_MINSTEP}},
{{TAG|IRC_VNORM0}}

[[Category:INCAR tag]][[Category: Transition states]]