IRC DIRECTION: Difference between revisions
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{{TAGDEF|IRC_DIRECTION|-1 {{!}} 1 | 1}} | {{TAGDEF|IRC_DIRECTION|-1 {{!}} 1 | 1}} | ||
Description: {{TAG|IRC_DIRECTION}} defines 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 {{TAG|IRC calculations}}. Only the values 1 and -1 are allowed, corresponding to the parallel and the antiparallel | Description: {{TAG|IRC_DIRECTION}} defines 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 {{TAG|IRC calculations}}. Only the values 1 and -1 are allowed, corresponding to the parallel and the antiparallel directions, respectively. | ||
Revision as of 10:10, 6 November 2023
IRC_DIRECTION = -1 | 1
Default: IRC_DIRECTION = 1
Description: IRC_DIRECTION defines 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.