CALCULATION OF IONIZATION ENERGIES, ELECTRON-AFFINITIES, ELECTRONEGATIVITIES, AND HARDNESSES USING DENSITY-FUNCTIONAL METHODS

The performance of two exact exchange methods is tested in the calcula tion of ionization energies, electron affinities, electronegativities, and hardnesses using Dunning's correlation consistent basis sets. Com parison is made to experiment and other density functional methods, in cluding the local density approximation and two gradient corrected fun ctionals. The obtained electronegativities and hardnesses are also com pared with high level coupled cluster results. Both the exact exchange methods show an excellent performance in the calculation of all four properties, yielding mean absolute deviations from experiment below 0. 20 eV for all basis sets. (C) 1997 American Institute of Physics.