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 is dependent on the estimated accuracy of the previous step. {{TAG|IRC_MINSTEP}} defines the 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 is dependents 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 ==

Revision as of 12:37, 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 is dependents 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