|
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) |