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[Licence| Download | New Version Template] abjy_v1_0.gz(46 Kbytes)
Manuscript Title: A program suite for the calculation of ro-vibrational spectra of triatomic molecules.
Authors: J. Tennyson, S. Miller
Program title: ROTLEVD
Catalogue identifier: ABJY_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 55(1989)149
Programming language: Fortran.
Computer: CRAY-1.
Operating system: COS.
Peripherals: disc.
Keywords: Molecular physics, Vibration, Rotationally excited State, Coriolis coupling, Secondary variational Method, Sparse matrix, Vectorised.
Classification: 16.3.

Subprograms used:
Cat Id Title Reference
ABJW_v1_0 TRIATOM CPC 55(1989)149

Nature of problem:
ROTLEVD performs the second step in a two-step variational calculation for the bound ro-vibrational levels of a triatomic system.

Solution method:
A basis is constructed from the solutions, optionally energy ordered, of the Coriolis decoupled problem. The resulting sparse matrix is then diagonalised to give the solutions.

The size of matrix that can practically be diagonalised. ROTLEVD allocates arrays dynamically at execution time and in the present version the total space available is a single parameter which can be reset as required.

Unusual features:
Most data is read directly from TRIATOM. ROTLEVD can provide data to drive DIPOLE.

Running time:
Highly case dependent. A test run for J=1 involving a maximum of 1200 basis functions takes 15 seconds on the Cray XMP-48.