Density functional theory calculations for F-

The orbital energy of F- with local DFT functionals is re-examined. Unlike previous researchers, our calculations give negative 2p orbital energies wi th LA and BLYP. In order to obtain this result, it was essential to use a n umerical integration grid that would give accurate Kohn-Sham matrix element s for very diffuse basis functions. We suggest that DFT programs should tes t for the accuracy of the self-overlap of basis functions, computed by nume rical integration, rather than just testing the accuracy of the integral of the total density. (C) 1999 Elsevier Science B.V. All rights reserved.