Comparison of reaction pathways calculated by different algorithms for disilane and water trimer
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- Walsh, T.R. & Wales, D.J. Z Phys D - Atoms, Molecules and Clusters (1997) 40: 229. doi:10.1007/s004600050200
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There still exists some confusion in the literature concerning the definition of a minimum energy pathway and the coordinate system in which it is calculated. Here we compare steepest-descent and eigenvector-following pathways, both with and without a mass-weighted metric. The systems studied are disilane and the water trimer, and we employ various basis sets at the SCF level of theory. We find that paths calculated using eigenvector-following and steepestdescent are practically the same, at least in terms of the reaction mechanism.We find that for the mass-weighted metric the pathways are similar, although in principle they do not have to be identical. Finally, we verify that the geometrical symmetry selection rules hold for a pathway mediated by a recently discovered transition state of the disilane system.