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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section13
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QCMP170. DSYMPLOT: Program for the Simulation of NMR
Spectra in Isotropic and Anisotropic Phases Using
Chemical Equivalences in a General Way
by Winfried Bönigk and Gerhard Hägele, Institut
für Anorganische Chemie und Strukturchemie I der
Universität Düsseldorf, Universitätsstrasse 1, D-
40225 Düsseldorf 1, Deutschland
DSYMPLOT is a program for the calculation of NMR
spectra from symmetric spin systems.The
factorization of the Hamiltonian matrix is
optimized by group theoretical treatment.
DSYMPLOT tackles up to 10 single spins I = 1/2.
This version can handle point groups up to 10
classes and up to 12 symmetry operations.
DSYMPLOT takes into account spin-spin couplings
(J) and dipole-dipole couplings (D), thus allowing
NMR spectral simulations in the isotropic and
anisotropic phase. Documentation is in both
English and German.
Lines of Code: 1495
FORTRAN 77 (Microsoft 5.1)
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