Coupled Hartree-Fock method for the calculation of Cauchy moments for atomic and molecular dynamic polarizabilities

Abstract

Frequency dependent polarizabilities can be calculated from the polarizability Cauchy moments. A method allowing the calculation of these moments from SCF wavefunctions has been derived. This method is applied to helium, beryllium and neon atoms, and to hydrogen and hydrogen fluoride molecules, and the results checked against previous dynamic polarizability calculations. A simple semiempirical device is proposed to take into account a large amount of the correlation correction. Dispersion coefficients have been calculated and are discussed.