Programs in Physics & Physical Chemistry
|[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.|
|Operating system: COS.|
|Keywords: Molecular physics, Vibration, Rotationally excited State, Coriolis coupling, Secondary variational Method, Sparse matrix, Vectorised.|
Nature of problem:
ROTLEVD performs the second step in a two-step variational calculation for the bound ro-vibrational levels of a triatomic system.
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.
Most data is read directly from TRIATOM. ROTLEVD can provide data to drive DIPOLE.
Highly case dependent. A test run for J=1 involving a maximum of 1200 basis functions takes 15 seconds on the Cray XMP-48.
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