SYMAPPS 1.0: A software packet for group theoretical applications to molecular symmetry

Abstract

A computer program for automatic point group determinations of given molecules has been developed. The geometry of the molecule may be defined via absolute or internal (Z-matrix) coordinates. For correcting purposes and for demonstrations, the three-dimensional shape of the molecule may be displayed on screen in both outline and spacefill mode. Even the point groups of distorted molecules may be determined. The extent of distortion is judged by an uncertainty parameter T. The software called SYMAPPS 1.0 runs under DOS on IBM PC or compatible systems. © 1994.