Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
A formulation for calculating frequency-dependent hyperpolarizabilities in the coupled-cluster (CC) theory with the Brueckner orbitals is presented. Our quasi-energy derivative (QED) method is applied, and explicit expressions for response properties up to third order [μ, α(-ω1;ω1), β(-ωσ;ω1, ω2)] are derived. The position of the resonances is determined from the RPA-like equation. It is found that the pole structures are not compatible with ones of the exact response functions. An extension of the coupled Brillouin-Brueckner CEPA-0 by Kutzelnigg to the time-dependent case is also discussed. © 1994 John Wiley & Sons, Inc.
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