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232. NMR-LAOCN-4A: NMR Analysis by Least-Squares Fit
by Jean A. Musso and Annick Isaia, Centre Universitaire
de Toulon, La Garde, France
This program is an extension of LAOCN3 by A. A.
Bothner-By and S. M. Castellano for the analysis of
high resolution nuclear magnetic resonance spectra by
the technique of least squares.
The Hamiltonian matrix is factored to reduce it to a
minimal dimension by taking advantage of magnetic
equivalence.Additionally, the program has the
capability of self-assignment and produces line printer
plots of spectra.
The input requirements for the program are well
documented; also provided is a detailed list of error
notifications which the program produces, as well as
their significance.
For additional background on this program, the
following references are suggested:
1. S. M. Castellano and A. A. Bothner-By, "For the
General Theory of the Analysis of NMR Spectra by a
Least Squares Method," Journal of Chemical Physics,
41, 12, 3863-3869 (1964).
2. R. C. Ferguson and D. W. Marquardt, "For the
General Theory of Magnetic Equivalence Factoring in
NMR Spectra Calculations Using a Computer," Journal
of Chemical Physics, 41, 7, 2087-2095 (1964).
3. Jean A. Musso and Annick Isaia, "Analysis of High
Resolution Nuclear Magnetic Resonance Spectra by
Least Squares-Magnetic Equivalence Factoring," J. de
Chimie Physique, 66, 10, 1676-1681 (1969).
FORTRAN IV
Lines of Code: 1652
Recommended Citation: J. A. Musso and A. Isaia, QCPE
11, 232 (1973).
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