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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.

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.

[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.