IRC_DIRECTION
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