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450. DNMR3H: A Modified Version of DNMR3
by W. Stempfle, J. Klein and E. G. Hoffmann, Max- Planck-Institut für Kohlenforschung, D-4330 Mülheim a. d. Ruhr, West Germany DNMR3H is a revised version of DNMR3 (QCPE 165) which can also calculate the spectra of exchanging spin systems which include heteronuclei, magnetic equivalence and symmetry. It takes maximum advantage of symmetry point groups of order two ( only, as in DNMR3) in all of the above combinations, which DNMR3 cannot do. Most cases of symmetry of higher order than two could be included with some effort, but they occur seldom in routine NMR. By introducing a different diagonalization algorithm (EISPACK) and some other changes in program structure, a further significant reduction of storage and CPU time is achieved. Some possibly severe numerical instabilities are also thereby avoided. All modifications, except the substitution of EISPACK, can be introduced very easily in any version of DNMR3. FORTRAN 77 (VAX 11/780) Lines of Code: 3563 |