Journal of the Chemical Society - Faraday Transactions
Year:
1994
Volume:
90
Issue:
12
Page range:
1569-1574
Description
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.
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