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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section13
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QCMP158. DSYMPLOT: Program for the Simulation of NMR
Spectra in Isotropic and Anisotropic Phases Using Chemical
Equivalences in a General Way
by Winfried Boenigk and Gerhard Hägele, Institut für
Anorganische Chemie and Strukturchemie I der Universität
Düsseldorf, Universitätsstrasse 1, D-40225 Düsseldorf l,
Germany
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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