H. Bernhard Schlegel
J. Chem. Soc., Faraday Trans., 1994,90, 1569-1574
DOI:
10.1039/FT9949001569,
Paper
Errors in reaction-path following have been examined with the aid of a simple model surface and a local correction scheme has been proposed. Two new fourth-order explicit methods for reaction-path following have been developed, and two potential-energy surfaces with analytical reaction paths have been constructed. Some aspects of reaction-path bifurcation are also discussed.
