IRC VNORM0: Difference between revisions
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{{TAGDEF|IRC_VNORM0|real | 0.002}} | {{TAGDEF|IRC_VNORM0|real | 0.002}} | ||
Description: The constant velocity vector (in Å/fs) in an [[IRC | Description: The constant velocity vector (in Å/fs) in an [[IRC calculations|IRC calculation]]. | ||
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Latest revision as of 12:42, 12 November 2023
IRC_VNORM0 = real
Default: IRC_VNORM0 = 0.002
Description: The constant velocity vector (in Å/fs) in an IRC calculation.
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