IRC MINSTEP: Difference between revisions

Revision as of 10:26, 6 November 2023

IRC_MINSTEP = real
Default: IRC_MINSTEP = 0.0250

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_MINSTEP defines the lower limit for the step size (in fs).

Revision as of 10:19, 6 November 2023 (view source) Tbucko (talk \| contribs) (Created page with "{{DISPLAYTITLE:IRC_MINSTEP}} {{TAGDEF\|IRC_MINSTEP\|real \| 0.0250}} Description: {{TAG\|IRC_MINSTEP}} defines the smallest allowed size of step used in the {{TAG\|IRC calculation...")		Revision as of 10:26, 6 November 2023 (view source) Tbucko (talk \| contribs) No edit summary Newer edit →
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	{{TAGDEF\|IRC_MINSTEP\|real \| 0.0250}}		{{TAGDEF\|IRC_MINSTEP\|real \| 0.0250}}

	Description: {{TAG\|~~IRC_MINSTEP~~}} ~~defines~~ the ~~smallest allowed size~~ of step ~~used in the~~ {{TAG\|~~IRC calculations~~}}.		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).