Searching for saddle points of potential energy surfaces by following a reduced gradient

  title={Searching for saddle points of potential energy surfaces by following a reduced gradient},
  author={Wolfgang Quapp and Michael Hirsch and Olaf Imig and Dietmar Heidrich},
  journal={Journal of Computational Chemistry},
The old coordinate driving procedure to find transition structures Ž . in chemical systems is revisited. The well-known gradient criterion, =E x s 0, Ž . which defines the stationary points of the potential energy surface PES , is reduced by one equation corresponding to one search direction. In this manner, abstract curves can be defined connecting stationary points of the PES. Starting at a given minimum, one follows a well-selected coordinate to reach the saddle of interest. Usually, but not… CONTINUE READING


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