"Comment" on the reply to the paper "On the Elber-Karplus reaction path-following method and related procedures"

Citation
Ll. Stacho et al., "Comment" on the reply to the paper "On the Elber-Karplus reaction path-following method and related procedures", J MATH CHEM, 29(3), 2001, pp. 169-175
Citations number
16
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF MATHEMATICAL CHEMISTRY
ISSN journal
02599791 → ACNP
Volume
29
Issue
3
Year of publication
2001
Pages
169 - 175
Database
ISI
SICI code
0259-9791(200104)29:3<169:"OTRTT>2.0.ZU;2-B
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 t he energy average cannot be minimized which rebuts the theoretical backgrou nd 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 iden tical 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 b ecause of this error they qualified our correct variational statement as fa lse for all the SDPs consisting of a straight line each. Mixing global and variational arguments, EK refuted our criticism in a logically incorrect ma nner. In this Comment we prove that both of our earlier statements invariab ly remain in force and the criticism included in those has been as well-est ablished and solid as was before.