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

@article{Quapp1998SearchingFS, 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}, year={1998}, volume={19}, pages={1087-1100} }

- Published 1998 in Journal of Computational Chemistry
DOI:10.1002/(SICI)1096-987X(19980715)19:9%3C1087::AID-JCC9%3E3.0.CO;2-M

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