Correlated frequency-dependent polarizabilities and dispersion coefficients in the time-dependent second-order Møller-Plesset approximation

Christof Hättig and Bernd Artur Heß
Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstr. 12, D-53115 Bonn, Germany

Chem. Phys. Lett. 233, 359-370 (1995)
(Received 17 November 1994)

A new method for the calculation of correlated frequency-dependent polarizabilities by the use of time-dependent second-order Møller-Plesset perturbation theory is presented. Within this method the dynamic polarizabilities are defined as second derivatives of the MP2 energy with respect to the strengths of two oscillating external fields. This definition assures the symmetry of mixed polarizabilities and leads to the same second-order pole structure as the diagrammatic double-perturbation MBPT methods. As derivative method this approach becomes equivalent to finite field MP2 calculations in the static limit. We report first applications to helium and neon.

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