Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aalq_v1_0.gz(39 Kbytes)|
|Manuscript Title: TRIATOM, SELECT and ROTLEV: for the calculation of the ro-vibrational levels of triatomic molecules.|
|Authors: J. Tennyson|
|Program title: ROTLEV|
|Catalogue identifier: AALQ_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 42(1986)257|
|Programming language: Fortran.|
|Keywords: Molecular physics, Vibration, Rotationally excited State, Coriolis coupling, Secondary variational Method.|
Nature of problem:
ROTLEV performs the second step in a two-step variational calculation for the bound ro-vibrational levels of a triatomic system, especially those with large total angular momentum, using the generalised body- fixed coordinates developed by Sutcliffe and Tennyson.
A basis is constructed from Coriolis decoupled solutions of the problem. The resulting sparse secular matrix is then diagonalised to give the solutions.
The size of the matrix that can practically be diagonalised. ROTLEV allocates arrays dynamically at execution time and in the present version the total space available is a single parameter which can be preset as required.
Most of the data input is read in directly from TRIATOM.
Case dependent. A problem with 902 basis functions takes 20 seconds on the CRAY-1.
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