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[Licence| Download | New Version Template] abdt_v1_0.gz(163 Kbytes)
Manuscript Title: Rotation-vibration eigenvalues and vectors.
Authors: B.H. Chang, J.S. Lee, D. Secrest
Program title: SLEIGC
Catalogue identifier: ABDT_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 51(1988)195
Programming language: Fortran.
Computer: CRAY XMP/48, VAX11/780.
Operating system: CTSS, VMS.
Peripherals: disc.
Keywords: Matrix eigenvalue, Molecular, Vibration.
Classification: 16.3.

Nature of problem:
This routine finds the lowest eigenvalues and their associated eigenvectors of very large matrices.

Solution method:
The method is an extension of the Davidson method for finding the lowest eigenvalue and eigenvector of a matrix. A discussion of this extension was presented in a short abstract by Liu. The present program started from this root in 1981 and developed to its present form down through the years. More recently a description of a similar approach was given by Kosugi.

Restrictions:
This program has been successful in diagonalizing symmetric real matrices of every size we have tried up to 3000 * 3000. There is no reason it should not work for larger matrices.