IRC_DELTA0

IRC_DELTA0 = real
Default: IRC_DELTA0 = 0.0015 

Description: IRC_DELTA0 defines the tolerance factor $\Delta _{0}$ in Å used in the IRC calculations. The smaller the value, the closer the computed trajectory follows the true IRC but the more DFT steps is needed in the calculation.

Related tags and articles

IRC calculations, IRC_DIRECTION , IRC_STOP, IRC_MINSTEP, IRC_MAXSTEP, IRC_VNORM0