IRC STOP: Difference between revisions
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Description: {{TAG|IRC_STOP}} defines the number of steps taken in the {{TAG|IRC calculations}} in which the energy must monotonously increase before the algorithm terminates. In order to avoid a premature terminations, especially close to transition states., e.g., due to a numerical noise, IRC_STOP should always be greater than 1. | Description: {{TAG|IRC_STOP}} defines the number of steps taken in the {{TAG|IRC calculations}} in which the energy must monotonously increase before the algorithm terminates. In order to avoid a premature terminations, especially close to transition states., e.g., due to a numerical noise, IRC_STOP should always be greater than 1. | ||
== Related tags and articles == | |||
{{TAG|IRC calculations}}, | |||
{{TAG|IRC_DIRECTION }}, | |||
{{TAG|IRC_DELTA0}}, | |||
{{TAG|IRC_MINSTEP}}, | |||
{{TAG|IRC_MAXSTEP}}, | |||
{{TAG|IRC_VNORM0}} | |||
Revision as of 10:33, 6 November 2023
IRC_STOP = integer
Default: IRC_STOP = 20
Description: IRC_STOP defines the number of steps taken in the IRC calculations in which the energy must monotonously increase before the algorithm terminates. In order to avoid a premature terminations, especially close to transition states., e.g., due to a numerical noise, IRC_STOP should always be greater than 1.
Related tags and articles
IRC calculations, IRC_DIRECTION , IRC_DELTA0, IRC_MINSTEP, IRC_MAXSTEP, IRC_VNORM0