IRC DIRECTION: Difference between revisions
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{{TAGDEF|IRC_DIRECTION|-1 {{!}} 1 | 1}} | {{TAGDEF|IRC_DIRECTION|-1 {{!}} 1 | 1}} | ||
Description: | Description: Defines the direction of the initial displacement of the initial transition-state structure in [[IRC calculations]]. | ||
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Defines the direction of the initial displacement of the initial transition-state structure along the unstable direction (corresponding to Hesse matrix eigenmode with negative force constant) used in [[IRC calculations]]. Only the values 1 and -1 are allowed, corresponding to the parallel and the antiparallel directions, respectively. | |||
== Related tags and articles == | == Related tags and articles == | ||
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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 05:37, 12 November 2023
IRC_DIRECTION = -1 | 1
Default: IRC_DIRECTION = 1
Description: Defines the direction of the initial displacement of the initial transition-state structure in IRC calculations.
Defines the direction of the initial displacement of the initial transition-state structure along the unstable direction (corresponding to Hesse matrix eigenmode with negative force constant) used in IRC calculations. Only the values 1 and -1 are allowed, corresponding to the parallel and the antiparallel directions, respectively.
Related tags and articles
IRC calculations, IRC_STOP, IRC_DELTA0, IRC_MINSTEP, IRC_MAXSTEP, IRC_VNORM0