Does transition state search algorithms (TS Berny, QST2 and QST3) produces and already geometry optimized transition state structure?

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Jürgen Weippert

If you have used one of these algorithms and it converged, that is an optimized transition state with your functional+basis set combination. I assume you performed a frequency calculation at the end to verify it is a 1st order TS, right? So unless you want to bring it to a higher Jacob's ladder level, you can proceed with this result for whatever follow-up you have in mind.

Karen Diez

Okay, thank you for the clarification