Nuclear magnetic shielding in molecules. The application of GIAO's in LCAO-X_α-calculations

K. Friedrich, G. Seifert and G. Großmann

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Abstract

A nonempirical method for the calculation of nuclear magnetic shielding based on the four current density functional formalism is presented. Using SCF-LCAO-X -calculations with application of GIAO's effective one particle equations are solved. The results for nuclear magnetic shielding in diatomic molecules are of good quality, compared with other theoretical and experimental data.