A new gradient-corrected exchange functional

A new gradient-corrected exchange functional (G96) is introduced. While similar to Becke’s B88 functional, it is much simpler and its potential in ® nite systems is asymptotically unbounded. The mean absolute deviations of the B88 and G96 exchange energies from the corresponding Hartree-Fock values for the atoms H to Ar are 12 ± 5 and 8 ± 5 mE h, respectively. In combination with the LYP correlation functional, it yields a density functional (G-LYP) that performs similarly to B-LYP on the standard G2 benchmark and we infer that the usefulness of a functional for molecular calculations does not depend critically on its asymptotic behaviour. 1