Automatic discovery of transition states and local minima (video tip of the week)

Pes exploration tn

In this video tip of the week we’ll automatically explore the Water splitting reaction on a rutile (TiO2 surface). With the help of the potential energy surface (PES) exploration task in AMS, transition states and local minima can automatically be determined from a single starting structure without further human interaction. The input files for the calculation in the video are available here.

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