IRC_DIRECTION
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