Intrinsic-reaction-coordinate calculations: Difference between revisions
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The potential energy profiles along intrinsic reaction coordinate (IRC) can be computed via damped velocity Verlet algorithm of Hratchian and Schlegel. | The potential energy profiles along intrinsic reaction coordinate (IRC) can be computed via damped velocity Verlet algorithm of Hratchian and Schlegel<ref>[https://pubs.acs.org/doi/abs/10.1021/jp012125b H. P. Hratchian and H. B. Schlegel, J. Phys. Chem. A 106, 165 (2002).] </ref>. | ||
Revision as of 10:27, 7 December 2022
The potential energy profiles along intrinsic reaction coordinate (IRC) can be computed via damped velocity Verlet algorithm of Hratchian and Schlegel[1].
Experienced users can affect the performance of the dimer method by modifying the numerical values of the following parameters (the given example values are the default values):
- IRC_DIRECTION direction of the initial displacement (-1|1 – negative|positive)
- IRC_STOP = 20 the number of steps the energy must monotonously increase, used as a termination criterion for the DVV procedure (going from TS you expect to decrease energy till you reach a minimum (that’s the time to stop) and then energy increases again). In order to avoid a premature simulation termination (especially close to TS, i.e. at the very beginning of simulation), e.g., due to a numerical noise, DVVEHISTORY should always be greater than 1 (10-50 usually does the job)
- IRC_MINSTEP = 0.0250
- IRC_MAXSTEP = 3.0000
- IRC_VNORM0 = 0.0020
- IRC_DELTA0 = 0.0015