IRC STOP: Difference between revisions
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Revision as of 10:13, 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.