IRC MAXSTEP: Difference between revisions
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Description: The damped velocity Verlet algorithm for the {{TAG|IRC calculations}} uses a variable step size that dependence on the estimated accuracy of the previous step. The parameter {{TAG|IRC_MAXSTEP}} defines the upper limit for the step size (in fs). | Description: The damped velocity Verlet algorithm for the {{TAG|IRC calculations}} uses a variable step size that dependence on the estimated accuracy of the previous step. The parameter {{TAG|IRC_MAXSTEP}} defines the upper limit for the step size (in fs). | ||
== Related tags and articles == | |||
{{TAG|IRC calculations}}, | |||
{{TAG|IRC_DIRECTION }}, | |||
{{TAG|IRC_STOP}}, | |||
{{TAG|IRC_DELTA0}}, | |||
{{TAG|IRC_MINSTEP}}, | |||
{{TAG|IRC_VNORM0}} | |||
Revision as of 10:34, 6 November 2023
IRC_MAXSTEP = real
Default: IRC_MAXSTEP = 3.000
Description: The damped velocity Verlet algorithm for the IRC calculations uses a variable step size that dependence on the estimated accuracy of the previous step. The parameter 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