Path optimization methods attempt to determine the minimum energy reaction pathway (MERP) from structures corresponding to the reactants and products of a reaction. Recent work by Quapp and Bofill shows that the line integral of the norm of the potential energy gradient along a path connecting reactants and products provides an energetic quantity that is a minimum when the path is an MERP. When we represent the path by a basis set expansion, the derivatives with respect to a change in the expansion weights can be evaluated by computing integrals over the evaluation of the basis functions and the derivatives of the potential energy surface. Standard optimization methods can be employed with these derivatives in order to propagate the path. An  implementation of the Variational Reaction Coordinate method is described and applied to a few test cases to demonstrate its effectiveness relative to standard path optimization methods.

Development and implementation of a variational reaction coordinate method

244th National Meeting (2012)

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