Orthogonal generalized Jacobi coordinates for N-body systems

Published: 1 January 1989| Version 1 | DOI: 10.17632/bv7rnsw9k4.1
K. Davie, R. Wallace


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. It is advantageous to define new vectors (GJV) which are orthogonal. Such orthogonalization can be achieved in a wide variety of ways. In quantum mechanical applications, it is especially valuable to define GJV reflecting system symmetry. Such coordinates lead to simplifications of the resultant Hamil ... Versions of this program held in the CPC repository in Mendeley Data ABJJ_v1_0; GJVGEN; 10.1016/0010-4655(89)90138-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics