CALCULATIONS OF NMR SHIELDING CONSTANTS BY UNCOUPLED DENSITY FUNCTIONAL THEORY

Results are presented for NMR shielding constant calculations in the framework of uncoupled density functional theory with two different choices of the gauge origins for molecular orbitals. The calculations were carried out using a modified version of the program deMon. The approaches presented are much less time-consuming than analogous Hartree-Fock calculations. For the most part the results are in good agreement with those of the coupled Hartree-Fock IGLO (individual gauge for localized orbitals) method and with experimental data.