Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 107, Issue 3, Pages 130-139Publisher
SPRINGER
DOI: 10.1007/s00214-001-0306-x
Keywords
reaction path; reduced-gradient; following path; gradient extremals; transition states; turning points
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The mathematical structure of the reduced-gradient-following (RGF) path introduced by Quapp et al. (1988 J. Comput. Chem. 19:1087) is reviewed and analyzed. We report two new algorithms to evaluate the RGF path. The RGF path is also compared mathematically and computationally with the gradient extremals path. An example of the evaluation of the RGF path is also reported.
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