Cauchy Moments of Ne, Ar, and Kr Atoms Calculated Using the Approximate Coupled Cluster Triples Model CC3

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Abstract

The Cauchy moments are derived and implemented for the approximate triples model CC3 with the proper N7scaling (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. © 2005 Elsevier Inc. All rights reserved.

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Pawłowski, F., Jørgensen, P., & Hättig, C. (2005). Cauchy Moments of Ne, Ar, and Kr Atoms Calculated Using the Approximate Coupled Cluster Triples Model CC3. Advances in Quantum Chemistry, 48, 2. https://doi.org/10.1016/S0065-3276(05)48002-8

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