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[Licence| Download | New Version Template] adte_v1_0.gz(16 Kbytes)
Manuscript Title: DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules (ROTLEV3Z).
Authors: J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, N.F. Zobov.
Program title: ROTLEV3Z
Catalogue identifier: ADTE_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 163(2004)85
Programming language: Fortran 90.
Computer: PC, Sunfire V750, V880, Compaq, IBM p690, Origin 2000.
Operating system: UNIX, Linux, AIX.
RAM: Case dependent.
Keywords: Rotationally excited state, Coriolis coupling, secondary variational method, Sparse matrix, vectorised, perpendicular embedding, Radau coordinares.
PACS: 33.20, 39.30.
Classification: 16.3.

Subprograms used:
Cat Id Title Reference
ACNE_v3_0 DVR3DRJZ CPC 163(2004)85

Nature of problem:
ROTLEV3Z performs the second step in a two-step variational calculation for the bound ro-vibrational levels of a triatomic system represented in symmetrised Radau coordinates using a perpendicular embedding [1].

Solution method:
A basis is constructed from the solutions of the Coriolis decoupled problem provided by DVR3DRJZ. The problem is constructed entirely within the DVR. The Hamiltonian matrix is diagonalised in core.

Restrictions:
The size of matrix that can practically be diagonalised.

Unusual features:
Most data is read directly from DVR3DRJZ.

Additional comments:
ROTLEV3Z forms part of the DVR3D suite of programs. The complete suite is catalogued under the identifier ADTI_v1_0. The tar.gz file for ADTI_v1_0 contains sample input and output data which can be used to test all the programs in the suite.

Running time:
Case dependent. The sample data takes a few minutes on a fast PC.

References:
[1] M. A. Kostin, O. L. Polyansky and J. Tennyson, J. Chem. Phys., 116 7564 (2002)