Density functional implementation of a Gaussian-weighted operator for spindensities

We have implemented a new Gaussian-weighted operator, developed by Rassolov and Chipman, J. Chem. Phys., 1996, 105, 1470, for the calculation of spin densities, in density functional theory (DFT). Applications to the first ro w atoms B-F and some diatomic and polyatomic molecules are presented. The f airly good agreement with experimental values suggests that the combination of the new operator and DFT provides a useful tool to calculate this chall enging property.