Orthogonal generalized Jacobi coordinates for N-body systems

Abstract

A FORTRAN-77 program is presented which produces generalized Jacobi vectors (GJV) for N-body systems (in this case molecules, N < 15). Specifically, the program converts scalar distance-angle source coordinates to the corresponding quantities for GJV defined in a variety of ways, in particular those ways reflecting symmetry. Title of program: GJVGEN Catalogue Id: ABJJ_v1_0 Nature of problem Removal of the centre of mass motion for any N-body system leaves the internal motion described by a series of vectors which are nonorthogonal in the configuration space describing relative motion.