Programs in Physics & Physical Chemistry
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|Manuscript Title: Solution of bound state single variable eigenproblems by the extended renormalized Numerov method.|
|Authors: K. Davie, R. Wallace|
|Program title: NUMROV|
|Catalogue identifier: ABDW_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 51(1988)217|
|Programming language: Fortran.|
|Computer: IBM PC/AT.|
|Operating system: DOS 3.0 OR HIGHER.|
|Keywords: Molecular, Vibration, Renormalized numerov, Differential eigenvalue Equation.|
Nature of problem:
Analysis of models of large amplitude molecular vibration leads to a set of single variable bound state second order differential eigenvalue problems of quite varied form and satisfying a variety of boundary conditions. These equations cannot in general be solved analytically.
The renormalized Numerov method has been employed to solve a restricted class of eigenvalue equations. An extension has been implemented which applies to a wider class of equations and to a greater variety of boundary conditions.
Zero-value or zero-gradient boundary conditions are considered, the one exception to this being for Legendre type equations for which a Frobenius expansion at one or more bounds is employed.
Per eigenvalue/eigenfunction : 14 sec at 500 points, 26 sec at 1000 points.
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