EQUIPATH-an equilibrial path tracing routine for the use with the program package GAUSSIAN94.
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. Copyright 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1801-1816, 2001
University of Applied Sciences Magdeburg-Stendal, Department of Water Management, Breitscheidstr. 2, D-39114 Magdeburg, Germany.
Wolfgang
W
Kliesch