IRC_MINSTEP

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Revision as of 10:26, 6 November 2023 by Tbucko (talk | contribs)

IRC_MINSTEP = real
Default: IRC_MINSTEP = 0.0250 

Description: The damped velocity Verlet algorithm for the IRC calculations uses a variable step size that dependence on the estimated accuracy of the previous step. The parameter IRC_MINSTEP defines the lower limit for the step size (in fs).