Density functional implementation of a Gaussian-weighted operator for spin densities

Abstract

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 row atoms B–F and some diatomic and polyatomic molecules are presented. The fairly good agreement with experimental values suggests that the combination of the new operator and DFT provides a useful tool to calculate this challenging property.