Article ID: 1613 - Last Modified: October 10, 2011
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
#892: I want to do a transition state search with Jaguar, but the atom numbering for my product and reactant entries is dif...
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