Frequency-dependent first hyperpolarizabilities using coupled cluster quadratic response theory

Christof Hättig, Ove Christiansen, Henrik Koch, Poul Jørgensen
Department of Chemistry, Århus University, DK-8000 Århus C, Denmark

Chem. Phys. Lett. 269, 428-434 (1997)
(Received 10 December 1996; in final form 14 March 1997)

The first implementation of frequency-dependent hyperpolarizabilities is presented using coupled cluster quadratic response theory. The quadratic response functions are derived for the coupled cluster model hierachy CCS, CC2 and CCSD and implemented for general frequency-dependent first hyperpolarizabilities. Calculations are performed on the second harmonic generation and the optical rectification hyperpolarizabilities of FH and the results are compared with experimental results and former theoretical investigations.

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