articleTop 10% cited
An algorithm for the location of transition states
Journal of Computational Chemistry · 1986 · Vol. 7(4) · pp. 385–395
Jon Baker✉(Australian National University)
Abstract
Abstract An algorithm for locating transition states designed for use in the ab initio program package GAUSSIAN 82 is presented. It is capable of locating transition states even if started in the wrong region of the energy surface, and, by incorporating the ideas on hessian mode following due to Cerjan and Miller, can locate transition states for alternative rearrangement/dissociation reactions from the same initial starting point. It can also be used to locate minima.
Advanced Chemical Physics StudiesAdvanced NMR Techniques and ApplicationsVarious Chemistry Research TopicsMaxima and minimaHessian matrixTransition stateGaussianAb initioAlgorithmPotential energy surfaceDissociation (chemistry)Point (geometry)Computer science
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References
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Journal of Computational Chemistry · 1982 · 3,857 citations
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