Abstract
The flaws in the “Reply” [1] to our paper [2] have been pointed out. Elber and Karplus (EK) have not disproved our irrefutable global statement that the energy average cannot be minimized which rebuts the theoretical background of EK-type calculations. Another statement of ours has shown that even a curve for which the average energy is locally minimal for all directional perturbations in the sense of classical variational calculus cannot be identical with the reaction path (RP) defined as a steepest descent path (SDP). EK found an error in the early preprint of our theoretical paper [3] and because of this error they qualified our correct variational statement as false for all the SDPs consisting of a straight line each. Mixing global and variational arguments, EK refuted our criticism in a logically incorrect manner. In this Comment we prove that both of our earlier statements invariably remain in force and the criticism included in those has been as well-established and solid as was before.
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Stachó, L., Dömötör, G. & Bán, M. “Comment” on the Reply to the Paper “On the Elber–Karplus Reaction Path-Following Method and Related Procedures”. Journal of Mathematical Chemistry 29, 169–175 (2001). https://doi.org/10.1023/A:1010920305977
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DOI: https://doi.org/10.1023/A:1010920305977