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EQUIPATH—an equilibrial path tracing routine for the use with the program package GAUSSIAN94
Author(s) -
Kliesch Wolfgang
Publication year - 2001
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.1132
Subject(s) - inflection point , fragmentation (computing) , saddle point , tracing , path (computing) , saddle , mathematics , computer science , geometry , mathematical optimization , programming language , operating system
The present article deals with the numerical details important for a successful implementation of the equilibrial path tracing procedure EQUIPATH. The results of an application to the RHF/6‐31G(d) potential energy surface of butane are reported and discussed. Sixteen saddle points and several valley‐ridge inflection points have been located. For the fragmentation C 4 H 10 → C 2 H 6 +C 2 H 4 two different reaction paths have been found. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1801–1816, 2001