Calculations of frequency-dependent properties by multiconfiguration time-dependent Hartree-Fock theory

Some theoretical and computational aspects of MC TDHF theory are analysed and two ways of solving the resulting equations are discussed. Numerical applications to the helium atom and the hydrogen molecule show that the frequency-dependent dipole polarizabilities can be obtained easily and with high accuracy in this approach. The polarizabilities at pure imaginary frequency are used to calculate the C 6 coefficients for He-He, He-H2 and H2-H2 interactions, also with high accuracy.