An important goal of computational chemistry is to determine transition state structures that describe elementary reaction steps. However, finding these structures in complex molecular potential energy surfaces remains a challenge. Double-ended string methods can approach this problem, but come at a significant computational cost. In this presentation, we detail how the freezing string method (FSM) can efficiently locate transition states starting from only the reactant and product structures. FSM creates a string of structures connecting reactant and product geometries using a combination of linear synchronous transit and gradients from simulation. From the guess transition state structure identified in the FSM string, we show that we can determine exact transition state structures without computing exact initial hessians. This algorithm for transition state finding will be described in detail, and its performance will be shown for a variety of complex chemical transformations.

Finding transition states with minimal effort: The freezing string method

243rd National Meeting (2012)

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