Determining a transition state (TS) for a chemical reaction is a difficult but important problem in the field of geometry optimization. A transition state optimization requires a good initial guess structure in order to converge. One approach to generating a good guess geometry is to use a more expensive but more reliable path optimization method to first approximate the minimum energy reaction pathway (MERP). The Variational Reaction Coordinate (VRC) algorithm expresses the MREP as a basis set expansion whose coefficients are determined by minimizing the line integral of the potential energy gradient norm along the path. The output of the VRC algorithm may be used to interpolate a guess structure for further refinement. In this talk, some techniques for utilizing the VRC method to generate a good estimate for the transition state are compared to some of the standard TS finding routines (such as quadratic synchronous transit).

Using the Variational Reaction Coordinate method to guide transition state optimization

244th National Meeting (2012)

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