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Convergence, reaction paths, potential surfaces

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). 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).

See other pages where Convergence, reaction paths, potential surfaces is mentioned: [Pg.447]    [Pg.253]    [Pg.300]    [Pg.397]    [Pg.239]    [Pg.138]    [Pg.57]    [Pg.57]    [Pg.2435]    [Pg.45]    [Pg.69]    [Pg.440]    [Pg.338]   
See also in sourсe #XX -- [ Pg.437 , Pg.438 ]




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Convergence, reaction paths, potential

Reaction path

Reaction potential surface

Surface convergence

Surface path

Surface reaction path

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