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] aafn_v1_0.gz(12 Kbytes)
Manuscript Title: One-dimensional vibrational eigenvalue problem with numerical potentials.
Authors: E. Yurtsever, M. Pehlivan
Program title: LBEXP
Catalogue identifier: AAFN_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 39(1986)431
Programming language: Fortran.
Computer: PRIME 2250.
Operating system: PRIMOS.
RAM: 256K words
Word size: 32
Keywords: Molecular physics, Eigenvalue vibrational Problem, Basis set expansion.
Classification: 16.1.

Nature of problem:
Vibrational wavefunctions of a diatomic molecule are obtained from quantum mechanically calculated numerical potential tables.

Solution method:
Eigenfunctions are expanded over orthonormalized Laguerre basis.

Sizes of the arrays have to be extended for a basis larger than 150 and potential points more than 150.

Running time:
For 50 basis functions with 20 potential points and polynomial interpolation of order 4 is 84 seconds.