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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section08
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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).
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