Summary
A new algorithm for the location of a transition-state structure on an energy hypersurface is proposed. The method is compared to three other quasi-Newton step calculations available in literature. Numerical results derived from several examples are compared to those obtained by the two algorithms implemented in the Gaussian package.
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Culot, P., Dive, G., Nguyen, V.H. et al. A quasi-Newton algorithm for first-order saddle-point location. Theoret. Chim. Acta 82, 189–205 (1992). https://doi.org/10.1007/BF01113251
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DOI: https://doi.org/10.1007/BF01113251