IRC MINSTEP: Difference between revisions
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{{TAGDEF|IRC_MINSTEP|real | 0.0250}} | {{TAGDEF|IRC_MINSTEP|real | 0.0250}} | ||
Description: | Description: Lower limit for the step size (in fs). | ||
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Revision as of 12:36, 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 dependent 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