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Communication: Determining the lowest-energy isomer of Au8
: 2D, or not 2D
3. R. M. Olson, S. Varganov, M. S. Gordon, H. Metiu, S. Chretien, P. Piecuch, K. Kowalski, S. A. Kucharski, and M. Musial, J. Am. Chem. Soc. 127, 1049 (2005).
18. M. S. Gordon and M. W. Schmidt, in Theory and Applications of Computational Chemistry: The First Forty Years, edited by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria (Elsevier, Amsterdam, 2005), pp. 1167–1190.
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A parallel numerical derivative code, combined with parallel implementation of the coupled-cluster method with singles, doubles, and non-iterative triples (CCSD(T)), is used to optimize the geometries of the low-energy structures of the Au 8 particle. The effects of geometry relaxation at the CCSD(T) level and the combined effects of the basis set and core-valence correlat