Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method

  • Heyden A
  • Bell A
  • Keil F
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A combination of interpolation methods and local saddle-point search algorithms is probably the most efficient way of finding transition states in chemical reactions. Interpolation methods such as the growing-string method and the nudged-elastic band are able to find an approximation to the minimum-energy pathway and thereby provide a good initial guess for a transition state and imaginary mode connecting both reactant and product states. Since interpolation methods employ usually just a small number of configurations and converge slowly close to the minimum-energy pathway, local methods such as partitioned rational function optimization methods using either exact or approximate Hessians or minimum-mode-following methods such as the dimer or the Lanczos method have to be used to converge to the transition state. A modification to the original dimer method proposed by [Henkelman and Jónnson J. Chem. Phys. 111, 7010 (1999)] is presented, reducing the number of gradient calculations per cycle from six to fou...

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  • Alexis BellUniversity of California Berekeley Department of Chemical and Biomolecular Engineering

  • Andreas Heyden

  • Frerich J. Keil

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