IRC DIRECTION: Difference between revisions
No edit summary |
No edit summary |
||
| Line 3: | Line 3: | ||
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. | 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. | ||
== Related tags and articles == | |||
{{TAG|IRC calculations}}, | |||
{{TAG|IRC_STOP}}, | |||
{{TAG|IRC_DELTA0}}, | |||
{{TAG|IRC_MINSTEP}}, | |||
{{TAG|IRC_MAXSTEP}}, | |||
{{TAG|IRC_VNORM0}} | |||
Revision as of 10:33, 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.
Related tags and articles
IRC calculations, IRC_STOP, IRC_DELTA0, IRC_MINSTEP, IRC_MAXSTEP, IRC_VNORM0