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Manuscript Title: DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules (SPECTRA).
Authors: J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, N.F. Zobov.
Program title: SPECTRA
Catalogue identifier: ABLA_v3_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: Molecular physics, Vibrations, Molecular spectra, Infrared, Microwave, Variational principle, Expectation values, Born-Oppenheimer approximation, Triatomic molecules.
PACS: 33.20, 39.30.
Classification: 16.3.

Subprograms used:
Cat Id Title Reference
ACNE_v3_0 DVR3DRJZ CPC 163(2004)85
ADAL_v2_0 ROTLEV3 CPC 163(2004)85
ADAM_v2_0 ROTLEV3B CPC 163(2004)85
ADTE_v1_0 ROTLEV3Z CPC 163(2004)85
ADAN_v2_0 DIPOLE3 CPC 163(2004)85

Nature of problem:
SPECTRA generates synthetic, frequency ordered spectra as a function of temperature. Absolute intensities can be calculated if the necessary data to calculate the partition function is supplied.

Solution method:
Transitions are sorted by frequency and weighted using Boltzmann statistics.

The complexity of the problem that can be solved by other programs in the suite.

Unusual features:
Most data is read directly from DIPOLE3. Some data from DVR3DRJZ and ROTLEV3 or ROTLEV3B may also be required.

Additional comments:
SPECTRA 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, but very small for sample data.