IRC VNORM0: Difference between revisions
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{{TAG|IRC_DELTA0}}, | {{TAG|IRC_DELTA0}}, | ||
{{TAG|IRC_MINSTEP}}, | {{TAG|IRC_MINSTEP}}, | ||
{{TAG|IRC_MAXSTEP | {{TAG|IRC_MAXSTEP}} | ||
Revision as of 10:35, 6 November 2023
IRC_VNORM0 = real
Default: IRC_VNORM0 = 0.002
Description: in the damped velocity Verlet algorithm for the 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