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Manuscript Title: DVR1D: programs for mixed pointwise/basis set calculation of ro- vibrational spectra.
Authors: J.R. Henderson, J. Tennyson
Program title: ROTLEV2
Catalogue identifier: ACND_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 75(1993)365
Programming language: Fortran.
Computer: Convex C3840.
Operating system: BSD UNIX.
Word size: 32
Peripherals: disc.
Keywords: Molecular physics, Vibration, Rotationally excited State, Discrete varaible Representation, Sparse matrix, Vectorised, Coriolis coupling, Secondary variational Method.
Classification: 16.3.

Subprograms used:
Cat Id Title Reference
ACNC_v1_0 DVR1D CPC 75(1993)365

Nature of problem:
ROTLEV2 performs the second step in a two-step variational calculation for the bound ro-vibrational levels of an AB2 molecule using Radau coordinates [1].

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

Restrictions:
The time taken to transform the required matrix elements.

Unusual features:
Most data is read directly from DVR1D [2].

Running time:
Highly case dependent. The sample data takes 873 sec on the Convex C3840.

References:
[1] J. Tennyson and B.T. Sutcliffe, Intern. J. Quantum Chem., 1992,42, 941.
[2] J.R. Henderson and J. Tennyson, first program, this article.