“Comment” on the Reply to the Paper “On the Elber–Karplus Reaction Path-Following Method and Related Procedures” |
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Authors: | LL Stachó Gy Dömötör MI Bán |
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Institution: | (1) Bolyai Institute, JATE University of Szeged, H-6720 Szeged, Aradi Vértanúk tere 1, Hungary;(2) Institute of Physical Chemistry, JATE University of Szeged, H-6720 Szeged, POB 105, Hungary |
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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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Keywords: | Elber– Karplus procedures reaction path-following DDRP method |
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