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

[Licence| Download | New Version Template] aalp_v1_0.gz(26 Kbytes)
Manuscript Title: TRIATOM, SELECT and ROTLEV: for the calculation of the ro-vibrational levels of triatomic molecules.
Authors: J. Tennyson
Program title: SELECT
Catalogue identifier: AALP_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 42(1986)257
Programming language: Fortran.
Computer: CRAY-1.
Peripherals: disc.
Keywords: Molecular physics, Vibration, Basis set selection, First-order perturbation.
Classification: 16.3.

Nature of problem:
SELECT selects basis sets for TRIATOM.

Solution method:
A basis function is selected either according its quantum numbers and/or the value of its diagonal elements.

Restrictions:
The size of the matrix that can be handled by TRIATOM.

Unusual features:
A user supplied subroutine containing the potential energy as an analytic function (optionally a Legendre polynomial expansion) may be needed. SELECT produces a file which can be read directly into TRIATOM.

Running time:
Case dependent but much less than TRIATOM.