Calculation of frequency-dependent polarizabilities using the approximate coupled cluster triples model CC3

Kasper Hald, Filip Pawlowski and Poul Jørgensen
Department of Chemistry, Århus University, DK-8000 Århus C, Denmark
Christof Hättig
Forschungszentrum Karlsruhe, Institute of Nanotechnology, P.O. Box 3640, D-76021 Karlsruhe, Germany

J. Chem. Phys. 118, 1292-1300 (2002).
(Received 11 July 2002; accepted 1 October 2002)

The calculation of frequency-dependent polarizabilities is discussed for the iterative approximate coupled-cluster singles, doubles and triples model CC3. A new implementation of the linear response functions is reported, which has the same computational O(N7) scaling as CC3 ground state calculations and uses an explicitly spin-coupled excitation space. Sample calculations are presented for the frequency-dependent polarizabilities of Ne and ethylene, as well as for the static polarizabilities of HF. The largest calculation employs the t-aug-cc-pVTZ basis set for ethylene giving a total of 328 basis functions. The results obtained agree well with the experimental data.

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