IRC MAXSTEP: Difference between revisions
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{{TAG|IRC_MINSTEP}}, | {{TAG|IRC_MINSTEP}}, | ||
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[[Category:INCAR tag]][[Category: Transition states]] | |||
Latest revision as of 12:39, 12 November 2023
IRC_MAXSTEP = real
Default: IRC_MAXSTEP = 3.000
Description: Upper 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_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