Abstract: | Determination of the NMR-Shielding and of Magnetic Susceptibility by Calculation of the Current Density of Diamagnetic Molecules by the Finite Element Method In paper 20] the finite element method was initiated for calculations of diamagnetic properties of molecules on the basis of a semiclassical approach 18, 19]. In the present work this method is used in the frame of the uncoupled Hartree-Fock-perturbation theory. It is shown that the proposed approach is applicable to localized orbitals, the susceptibility and the shielding being divided into incrementary contributions. Furthermore the relationship to the semiclassical approach and to the approach of Rebane 7] is shown. The H2-molecule, the threedimensional anisotropic harmonic oscillator and the CH4-molecule serve as examples to present the possibilities of this method. |