Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory

The self-consistent implementation of self-interaction corrected local density approximation (SIC-LDA) was presented. The computational results for nuclear magnetic resonance (NMR) shielding tensors and spin-spin coupling constants for representative main group compounds was also presented. The calculation of NMR parameters in molecules containing C, H, N, O, and F were done by applying self-interaction correction Vosko-Wilk-Nusair (SIC-VWN) technique. The calculated isotropic chemical shifts for N, O, and F improved due to removal of self-interaction.