Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

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: ADTG
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
ADTB DVR3DRJZ CPC 163(2004)85
ADTC ROTLEV3 CPC 163(2004)85
ADTD ROTLEV3B CPC 163(2004)85
ADTE ROTLEV3Z CPC 163(2004)85
ADTF DIPOLE3 CPC 163(2004)85

Other versions:
Cat Id Title Reference
ACNB SPECTRA CPC 75(1993)339
ABLA SPECTRA CPC 55(1989)149

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. 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, but very small for sample data.