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Article ID: 1613 - Last Modified:

How do I set up a transition state search?

How you set up a transition state search depends on what information you have about the transition state.

  • If you have a guess for the transition state structure but no reactant or product structures, you should use this structure with a Standard (quasi-Newton) search.
  • If you have a guess for the transition state structure and you also have reactant and product structures, you should use these structures with a QST search. The three structures must have the same atom labeling scheme; if they don't, you should fix it (see Article 892).
  • If you have a product and a reactant structure (with the same labeling), you can use the LST method. If you have a good idea of what the transition state is, you can consider duplicating and modifying one of the structures to create a transition state guess structure, and use the QST method.
  • If you only have the product or reactant as a single molecule, you can do a standard search, guided by a vibrational mode for example.

In general it is best to have a good guess at the transition state, and to use an analytic initial Hessian. See Chapter 4 of the Jaguar User Manual for more information.

Keywords: Jaguar, QSite

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