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165. DNMR3: A Computer Program for the Calculation of
Complex Exchange-Broadened NMR Spectra. Modified
Version for Spin Systems Exhibiting Magnetic
Equivalence or Symmetry
by Daniel A. Kleier and Gerhard Binsch, Department of Chemistry and Radiation Laboratory, University of Notre Dame, Notre Dame, Indiana 46556 I. Identification:DNMR3 is the third revised version of a program for the computation of exchange- broadened NMR line shapes. It differs from DNMR2 mainly by the additional capability of taking explicit account of invariance properties under the operations of the permutation group (magnetic equivalence or symmetry). For exchanging spin systems exhibiting such features, the use of DNMR3 in place of DNMR2 results in a substantial reduction of CPU time and storage and minimizes the probability of numerical instability. II. Limitations: The maximum dimension of the B submatrices was arbitrarily fixed at 48 (complex) and the maximum number of lines at 136. FORTRAN IV (UNIVAC 1108) Lines of Code: 1390 Recommended Citation: D. A. Kleier and G. Binsch, QCPE 11, 165 (1970). |