IRC MAXSTEP: Difference between revisions
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{{TAGDEF|IRC_MAXSTEP|real | 3.000}} | {{TAGDEF|IRC_MAXSTEP|real | 3.000}} | ||
Description: The damped velocity Verlet algorithm for the {{TAG|IRC calculations}} uses a variable step size that dependence on the estimated accuracy of the previous step. The parameter {{TAG|IRC_MAXSTEP}} defines the upper | Description: The damped velocity Verlet algorithm for the {{TAG|IRC calculations}} uses a variable step size that dependence on the estimated accuracy of the previous step. The parameter {{TAG|IRC_MAXSTEP}} defines the upper limit for the step size (in fs). | ||
Revision as of 10:26, 6 November 2023
IRC_MAXSTEP = real
Default: IRC_MAXSTEP = 3.000
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_MAXSTEP defines the upper limit for the step size (in fs).