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QCMP084. PSD: A Program for Surface Design
by G. Dömötör and M. I. Ban, Institute of
Physical Chemistry, JATE, University of
Szeged, P. O. Box 105, Szeged, Hungary
A practical problem in computational chemistry calculations is determining the Cartesian coordinates of crystal clusters for a given surface. The various surfaces of a crystal can be described by their Miller indices. Terraces belonging to a complex surface can be characterized by the Miller indices as well. This program rotates terraces belonging to a given crystal surface parallel to the x-y plane of the Cartesian coordinate system. PSD provides one with the possibility of getting the input for quantum mechanical studies of huge clusters and adsorbed species on complex surfaces in a convenient way. FORTRAN 77 (Microsoft v. 3.2 or later) Lines of Code: 530 |