Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] abjx_v1_0.gz(29 Kbytes)|
|Manuscript Title: A program suite for the calculation of ro-vibrational spectra of triatomic molecules.|
|Authors: J. Tennyson, S. Miller|
|Program title: SELECT|
|Catalogue identifier: ABJX_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 55(1989)149|
|Programming language: Fortran.|
|Operating system: COS.|
|Keywords: Molecular physics, Vibration, Basis set selection, First-order Perturbation theory.|
Nature of problem:
SELECT selects basis sets for TRIATOM.
A basis is selected either according to its quantum numbers and/or the value of its diagonal matrix element.
The size of matrix that can be handled by TRIATOM.
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 drives TRIATOM.
Negligible compared to TRIATOM.
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