IRC MINSTEP: Difference between revisions

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{{TAGDEF|IRC_MINSTEP|real | 0.0250}}
{{TAGDEF|IRC_MINSTEP|real | 0.0250}}


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_MINSTEP}} defines the lower limit for the step size (in fs).
Description: Lower 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_MINSTEP}} defines the lower limit for the step size in fs.


== Related tags and articles ==
== Related tags and articles ==
{{TAG|IRC calculations}},
[[IRC calculations]],
{{TAG|IRC_DIRECTION }},
{{TAG|IRC_DIRECTION }},
{{TAG|IRC_STOP}},
{{TAG|IRC_STOP}},
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{{TAG|IRC_MAXSTEP}},
{{TAG|IRC_MAXSTEP}},
{{TAG|IRC_VNORM0}}
{{TAG|IRC_VNORM0}}
[[Category:INCAR tag]][[Category: Transition states]]

Latest revision as of 12:39, 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 depends 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