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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). |