Dynamic hyperpolarizabilities in M�ller-Plesset perturbation theory

Abstract

As a formulation for calculating the dynamic polarizabilities and hyperpolarizabilities, two different types of the time-dependent Møller–Plesset perturbation theory (MPPT) are presented: the MPPT in the quasienergy derivative method (QED–MPPT) and the MPPT in the energylike derivative method (ELD–MPPT). The explicit expressions for the response properties in each of these MPPT up to the quadratic response [μ, α(−ω1, ω1), β(−ωσ, ω1, ω2)] at an arbitrary correlated order are given. Calculations of the dynamic polarizabilities and hyperpolarizabilities dependent on one frequency at the second-order MPPT (MP2), in the QED method (QED–MP2) and in the ELD method (ELD–MP2), are examined for 10-electron systems: hydrogen fluoride and neon. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 71: 251–271, 1999