Transition states

Chemical reactions progress between two minima, the reactant and the product states. An energetic maximum connects the potential energy surface (PES) between these two, known as the transition state. In this tutorial, you will learn to model the transition states in reactions using static and dynamic approaches.

Further resources

For lectures, check out our YouTube Channel:

• Static approach to reaction kinetics by Tomáš Bučko
• Dynamic approach to reaction kinetics by Tomáš Bučko
• Chemical reactions using MLFFs by Ferenc Karsai

Tomáš Bučko has also written a book “Investigating chemical reactions with VASP - A practical guide” to accompany the lectures and parts 2 and 3 of the tutorials. All of the scripts used in the book are available online.

Also check out the transition states category on the VASP Wiki for detailed documentation of the type of transition state approaches implemented in VASP.