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

Abstract

The Cauchy moments are derived and implemented for the approximate triples model CC3 with the proper N7 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. © 2005 Elsevier Inc. All rights reserved.