How to Finish a Relaxed Surface Scan Before Getting Old!

A relaxed surface scan is a tool to explore a reaction pathway or a conformational change. It involves scanning a distance, angle or dihedral in many steps, optimizing (relaxing) the geometry at each step, while keeping the scanned parameter fixed. In this video I show how to change the geometry convergence settings in ORCA in order to do a relaxed surface scan in a reasonable number of steps. With less tight settings the scan goes faster and converges in fewer steps, but we may not reach the optimal pathway. Tighter settings, on the other hand, may make the scan take too long, or even crash at random steps.