The Cauchy moments of Ne, Ar, and Kr atoms calculated using the approximate coupled cluster triples model CC3

Filip Pawlowski1, Poul Jørgensen1, Christof Hättig2
1Department of Chemistry, University of Århus, DK-8000 Århus C, Denmark
2Forschungszentrum Karlsruhe, Institute of Nanotechnology, P.O. Box 3640, D-76021 Karlsruhe, Germany

Adv. Quant. Chem. 48, 9-21 (2005).
Availabel online 1 October 2005

The Cauchy moments are derived and implemented for the approximate triples model CC3 with the proper N-7 scaling (where N denotes the number of basis functions). The Cauchy moments are calculated for the Ne, Ar, and Kr atoms using the hierarchy of the coupled-cluster models CCS, CC2, CCSD, CC3 and a large correlation-consistent basis sets augmented with diffuse functions. A detailed investigation of the one- and N-electron errors shows that the CC3 results have the accuracy comparable to the experimental results.

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