IRC_DELTA0

IRC_DELTA0 = real
Default: IRC_DELTA0 = 0.0015 

Description: Defines the tolerance factor $\Delta_0$ in Å used in the IRC calculations.

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The smaller the value of IRC_DELTA0, the closer the computed IRC trajectory follows the true IRC pathway. However, a small tolerance factor $\Delta_0$ necessitates more time steps and, thus, computational effort.

Related tags and articles

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