Convergence, reaction paths, potential

Typically, these applications have employed the cc-pvdz basis set to examine the orientation dependence, coupled with an aug-cc-pvtz analysis of 1-dimensional corrections along the reaction path potential. Sample aug-cc-pvqz calculations suggest that the latter basis set provides an essentially converged interaction potential. However, our recent analysis of the CHs + OH reaction suggests that an aug-cc-pvdz basis is preferred for the orientational sampling when hydrogen bonding interactions are present. 

Figures 3-4 and 3-5 show the optimized paths with the added images and the original combined method [27] and parallel path optimizer method [25] calculated paths for the first and second steps of the reaction respectively. In both cases, the addition of extra images on the converged path, and subsequent optimization of these extra images produces a smoother path since the additional images allows for a better mapping of the potential energy surfaces (PESs).

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