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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.

Restrictions:
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.