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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section08
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458. LAOCN-5: Analysis of Isotropic NMR Spectra of
Spin-1/2 Systems
by L. Cassidei and O. Sciacovelli, Department of
Chemistry, University of Bari, 70100 Bari, Italy
LAOCN-5 is a revised version of the programs LAOCN3 and
LAOCN4A for the analysis of isotropic NMR spectra of
spin-1/2 systems eventually containing magnetic
equivalent nuclei. This program contains routines
which avoid the possibility of convergence failure in
the iterative process and facilitate the assignment of
experimental frequencies to calculated transitions.
Computation time has been reduced by replacing the
original diagonalization subroutine with a faster one.
The program is dimensioned to analyze spin systems up
to 8 magnetically different nuclei. Moreover, spin
systems exhibiting magnetic equivalence can be
processed up to 7 nuclei groups and/or 384 energy
levels (i.e., A3BCDEFG).
FORTRAN IV (IBM)
Lines of Code: 1563
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