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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section11
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QCMP049. LAOCN-5: Analysis of Isotropic NMR
Spectra of Spin- Systems
by L. Cassidei and O. Sciacovelli, Department
of Chemistry, University of Bari, 70100 Bari,
Italy
Converted by K. J. Tupper, QCPE
The software in this package is a conversion
of QCPE 458 for the IBM-PC/XT/AT. LAOCN-5 is
a revised version of the programs LAOCN3 and
LAOCN4A for the analysis of isotropic NMR
spectra of spin- 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 77 (Microsoft 3.2)
Lines of Code 1600
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