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QCMP150. QUADRUP: Program for Calculating Magic-Angle-
Spinning Solid-State NMR Lineshapes for Spin-1/2
Nuclei Dipolar and Scalar Coupled to Quadupolar Nuclei
by Alejandro C. Olivieri, Departamento de Química Analítica, Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario, Suipacha 531, Rosario, Argentina This package contains source programs in QBASIC and executable programs (*.exe) plus a README.DOC file. The programs produce an ASCII file containing frequencies and intensities (both in "stick" and Gaussian-convoluted formats) for most of the cases of interest: small, intermediate and large quadrupole coupling constants. These files can then be read by a graphics program in order to plot the spectra. One of the programs (SMALL.EXE) is able to plot the lineshape on the screen (only for small quadrupole coupling constants). Lines of Code: 1200 QBASIC |