Generalized spin density functional theory for noncollinear molecular magnetism II - Influence of gradient correction and self-interaction correction

We have implemented generalized spin orbital (GSO) based localized spin den sity approximation (LSDA) and general gradient approximation (GGA) calculat ions for noncollinear magnetic systems. Further self-interaction correction (SIC) within a perturbational scheme is applied for the GSO solutions of L SDA and GGA. The Boys localization is employed to obtain appropriate SIC or bitals. The calculational results are compared with those of generalized Ha rtree-Fock (GHF) methods and full configuration interaction (FCI). From our calculations of equilateral and isosceles triangular H-3 molecule, it was found that SIC improves significantly the feature of potential surface as w ell as the total energy values. (C) 2001 John Wiley & Sons, Inc.