CATCHTS — Define the neglect threshold for low-energy extrema during FULLCHN jobs.




For FULLCHN jobs, Ampac will attempt to refine each of the minima and TS that it finds along the path. Low energy extrema along the path are generally unimportant but may require a lot of computational effort to refine. AMPAC automatically excludes any TS along the path with an activation energy less than .15 kcal/mol, however, there may be many more extrema that should be ignored. CATCHTS allows you to ignore these low-energy states by setting a neglect threshold relative to the activaction energy of the first TS along the path. For example, CATCHTS=n.n will ignore extrema with energies below n.n/100*(ETS-(EL+ER)/2), where ETS is the energy of first TS found, EL and ER are the energies of the left and right end points respectively. The value for n.n can be understood as a percentage and should be in the range between 0 and 100. Input values larger than 100 are simply set to 100 and likewise values smaller than zero are set to zero.





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