THE CALCULATION OF FREQUENCY-DEPENDENT POLARIZABILITIES USING CURRENT-DENSITY FUNCTIONAL THEORY

The formalism of Colwell, Handy and Lee for the calculation of frequen cy-dependent properties using: current density functional theory has b een implemented using local, non-local or hybrid functionals. This the ory has been applied to the calculation of frequency-dependent polariz abilities and dispersion coefficients in a variety of small molecules. The results obtained are in good agreement with experimental data. Th e effect of the terms which depend upon the current density is found t o be small. (C) 1997 Elsevier Science B.V.