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Manuscript Title: A program suite for the calculation of ro-vibrational spectra of triatomic molecules.
Authors: J. Tennyson, S. Miller
Program title: SPECTRA
Catalogue identifier: ABLA_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 55(1989)149
Programming language: Fortran.
Computer: CRAY-1.
Operating system: COS.
Peripherals: disc.
Keywords: Molecular physics, Vibration, Synthetic spectra, Absorption coefficients, Boltzmann distribution, Partition function, Vectorised.
Classification: 16.3.

Subprograms used:
Cat Id Title Reference
ABJZ_v1_0 DIPOLE CPC 55(1989)149

Nature of problem:
SPECTRA generates synthetic, frequency ordered, stick spectra as a function of temperature. Integrated absorption coefficients 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 problem that can be solved by TRIATOM or ROTLEVD.

Unusual features:
Most data is read directly from DIPOLE. Some data from TRIATOM and/or ROTLEVD may also be required.

Running time:
Case dependent, but small compared with DIPOLE.