Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] abjx_v2_0.gz(31 Kbytes)|
|Manuscript Title: TRIATOM: for the calculaton of ro-vibrational spectra of triatomic molecules.|
|Authors: J. Tennyson, S. Miller, C.R. Le Sueur|
|Program title: SELECT|
|Catalogue identifier: ABJX_v2_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 75(1993)339|
|Programming language: Fortran.|
|Computer: Convex C3840.|
|Operating system: BSD UNIX.|
|Word size: 32|
|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. The sample data takes 3 sec on the Convex C3840.
|||J. Tennyson, S. Miller and C.R. Le Sueur, this article, first program (TRIATOM).|
|||J. Tennyson, Computer Phys. Reports 4 (1986) 1.|
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