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See AIP Document No. PAPS JCPSA-106-3623-4 for 4 pages of supplementary material listing total electronic-energies for elements 111 and 112 derived from numerical relativistic or nonrelativistic-all-electron (LS- or jj-averaged) HF and pseudopotential calculations. Order by PAPS number and journal reference from American Institute of Physics, Physics Auxiliary Publication Service, Carolyn Gehlbach, 500 Sunnyside Boulevard, Woodbury, New York 11797-2999, Fax: 516-576-2223, e-mail: paps@aip.org. The price is $1.50 for each microfiche (98 pages) or $5.00 for photocopies of up to 30 pages, and $0.15 for each additional page over 30 pages. Airmail additional. Make checks payable to the American Institute of Physics.
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GAUSSIAN94, Revision D.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. DeFrees, J. Baker, J. J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1996.
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50
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4143106816
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For Zn, Cd, and Hg we chose the pseudopotential parameers of the Stuttgart group (Refs. 27 and 28). For the nonrelativistic and relativistic basis sets, however, we optimized the exponents in order to derive similar large sized basis sets than the one for 112.
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