IRC_VNORM0

IRC_VNORM0 = real
Default: IRC_VNORM0 = 0.002 

Description: The constant velocity vector (in Å/fs) in an IRC calculation.

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In the damped-velocity-Verlet algorithm for IRC calculations, the damping is realized via rescaling the velocity vector to a constant value (in Å/fs) defined via the parameter IRC_VNORM0.

Related tags and articles

IRC calculations, IRC_DIRECTION , IRC_STOP, IRC_DELTA0, IRC_MINSTEP, IRC_MAXSTEP