Programs in Physics & Physical Chemistry
|[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.|
|Keywords: Molecular physics, Vibration, Basis set selection, First-order perturbation.|
Nature of problem:
SELECT selects basis sets for TRIATOM.
A basis function is selected either according its quantum numbers and/or the value of its diagonal elements.
The size of the 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 can be read directly into TRIATOM.
Case dependent but much less than TRIATOM.
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