On the Elber-Karplus reaction path-following method and related procedures

Authors
Stacho, LL Domotor, G Ban, MI
Citation
Ll. Stacho et al., On the Elber-Karplus reaction path-following method and related procedures, CHEM P LETT, 311(3-4), 1999, pp. 328-334
Citations number
34
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
311
Issue
3-4
Year of publication
1999
Pages
328 - 334
Database
ISI
SICI code
0009-2614(19990924)311:3-4<328:OTERPM>2.0.ZU;2-3
Abstract
It is shown through a mathematical proof and by using simple test examples that the fundamental principles of the method of Elber and Karplus (EK) for determining reaction paths ate incorrect. Therefore the method, including its improved versions, and the results obtained with the algorithms based o n the stategy of EK, even when they are in concordance with experimental da ta should he accepted with reservations. (C) 1999 Elsevier Science B.V. All rights reserved.