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Main / Catalog / Section01

415. MULFRA: Multi-Factor Regression Analysis

by Michael Sana, Université Catholique de Louvain, Laboratoire de Chimie Quantique, Place Louis Pasteur 1, 1348 Louvain-la-Neuve, Belgium

This program is written to find a local analytical expression of the potential energy hypersurface of a chemical compound with respect to the internal coordinates. The canonical analysis of the surface built is performed, and one stationary point is searched. This program may be used in any kind of polynomial fitting problem.

FORTRAN IV (IBM) Lines of Code: 1500

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