Computer Physics Communications Program Library

Programs in Physics & Physical Chemistry

PROGRAM SUMMARY

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
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
ADTB	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. The tar.gz file for ADTI 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)