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Manuscript Title: DVR3D: for the fully pointwise calculation of ro-vibrational spectra of triatomic molecules.
Authors: J. Tennyson, J.R. Henderson, N.G. Fulton
Program title: ROTLEV3B
Catalogue identifier: ADAM_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 86(1995)175
Programming language: Fortran.
Computer: CONVEX C3800.
Operating system: UNIX.
Keywords: Molecular physics, Vibrations, Rotationally excited, State, Coriolis coupling, Secondary variational, Method, Sparse matrix, Vectorised, Bisector embedding.
Classification: 16.3.

Subprograms used:
Cat Id Title Reference
ACNE_v2_0 DVR3DRJ CPC 86(1995)175

Nature of problem:
ROTLEV3B performs the second step in a two-step variational calculation [1] for the bound ro-vibrational levels of a triatomic system represented symmetrised Radau coordinates using a bisector embedding [2].

Solution method:
A basis is constructed from the solutions of the Coriolis decoupled problem provided by DVR3DRJ [3]. The problem is constructed entirely within the DVR [4]. The Hamiltonian matrix can be diagonalised iteratively or in core.

The size of matrix that can practically be diagonalised. ROTLEV3B dimensions 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 DVR3DRJ [2]. ROTLEV3B can provide data to drive DIPOLE3 [5].

Running time:
Case dependent. The sample data takes 391 sec for a J=1 calculation on the Convex C3800.

[1] J. Tennyson and B.T. Sutcliffe, Mol. Phys. 58(1986)1067.
[2] J. Tennyson and B.T. Sutcliffe, Intern. J. Quantum Chem. 42(1992)941.
[3] J. Tennyson, J.R. Henderson and N.G. Fulton, first program, this article (DVR3DRJ).
[4] O.L. Polyansky, P. Jensen and J. Tennyson, J. Chem. Phys. (submitted).
[5] J. Tennyson, J.R. Henderson and N.G. Fulton, fourth program, this article (DIPOLE3).