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Manuscript Title: Orthogonal generalized Jacobi coordinates for N-body systems. | ||

Authors: K. Davie, R. Wallace | ||

Program title: GJVGEN | ||

Catalogue identifier: ABJJ_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 55(1989)463 | ||

Programming language: Fortran. | ||

Computer: IBM PC/AT. | ||

Operating system: DOS 3.0 OR LATER. | ||

Keywords: Molecular physics, Structure, Orthonormalization, Gram-schmidt, Equivalent symmetric, Irreducible symmetric. | ||

Classification: 16.1. | ||

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 Hamiltonian for relative motion. | ||

Solution method:Algorithms have been implemented which systematically orthogonalize coordinates either sequentially for partitioned parts of a molecule or simultaneously for the entire molecule. Orthonormalization schemes such as Gram-Schmidt (GS), equivalent symmetric (ES), or irreducible symmetric (IS) may be independently chosen for each partitioned fragment. | ||

Restrictions:The size of the n * n matrices used in the program are such that transformation matrices for 2 to 14 atom molecules can be generated. | ||

Running time:For N=5 (CH 2 * Cl 2): Totally Symmetric (Norm independent) - 25 sec. Totally Symmetric (Norm dependent) - 12 sec. Gram Schmidt - 1 sec. Irreducible Symmetric - < 1 sec. |

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