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

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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Key concepts