Wednesday, November 8, 2017

computational physics - Finding Transition states from Saddle points


I have a set of saddle points of molecule with corresponding energy values. I would like to find the transition state of the molecule. I understand that transition state is the first-order saddle point. But I have a problem on realizing the definition to the real problem.


My question is: How do I select the particular saddle point to be a transition state? Is the structure corresponding highest energy a transition state?


I appreciate your answer.


Thank you.


ps: molecule has rotational transition state




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