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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 |