PC GAMESS/Firefly-related discussion club

Maurizio Ciofalo
omega@unipa.it

>However, if you set stride to some
>very small value, you'll increase the probability to fulfill
>the opttol-based criterium while walking along IRC; naturally
>this would require much more compitations.

That is exactly the point which I would like to address. Sometimes one faces flat (i.e. small curvature) PES and therefore one needs to choose *larger* STRIDE values. At the same time, if one wants to avoid  bad stops due to the flatness of the IRC, one should set the OPTTOL threshold to *smaller* values. Therefore IMHO the OPTTOL value should also be tunable by the Firefly users.

Regards