Issue 9, 1993

Locating stationary points for clusters in cartesian coordinates

Abstract

Location of minima and transition states by eigenvector following using Cartesian coordinates and a projection operator is described. Comparisons with calculations employing standard internal coordinates are made for a wide variety of model clusters. The new method, suggested by Baker and Hehre, generally produces faster converagence and solves a number of problems that are inherent when using distance, bond angle, dihedral angle internal coordinates. In particiular, eigenvector-following calculations using analytic first and second energy derivatives should now be possible for much larger systems. Some example reaction paths are illustrated, including a new facetting rearrangement of 55- and 147-atom Mackay icosahedra. The basins of attraction of minima and transition states are also calculated, that is, the regions of the potential-energy surface for which stationary-point searches converge to a given structure. The superiority of the projection operator approach is again demonstrated, and the previous observation that initial geometrical contraction is helpful in transition-state searches is confirmed.

Article information

Article type
Paper

J. Chem. Soc., Faraday Trans., 1993,89, 1305-1313

Locating stationary points for clusters in cartesian coordinates

D. J. Wales, J. Chem. Soc., Faraday Trans., 1993, 89, 1305 DOI: 10.1039/FT9938901305

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