Abstract.
Relativistic and nonrelativistic valence triple-zeta basis sets have been optimized at the self-consistent-field (SCF) level with a Gaussian nuclear charge distribution for the 4p, 5p and 6p elements. Two d and one f function were optimized to correlate the valence space, and two f and one g function were optimized to correlate the (n−1)d shell. In addition, diffuse s and p functions were optimized at the SCF level and diffuse d and f functions were optimized at the multireference configuration interaction level for the negative ion. These basis sets are equivalents of the correlation-consistent basis sets. Prescriptions are given for contracting the basis sets.
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Received: 14 June 2002 / Accepted: 11 August 2002 / Published online: 14 November 2002
Acknowledgements. The author was supported by NASA contract NAS2-14031 and Pacific Northwest National Laboratory (PNNL) contract BPNL 291140-A-A3 to Eloret. This work was supported through the U.S. Department of Energy by the Mathematical, Information, and Computational Science Division phase II grand challenges of the Office of Computational and Technology Research, and performed under contract DE-AC06-76RLO 1830 with Battelle Memorial Institute. The calculations were performed on the IBM RS6000 workstations of the Computational Chemistry Branch at NASA Ames Research Center, on the Sun and IBM RS6000 workstations of the Theory, Modeling and Simulations group of the Environmental and Molecular Sciences Laboratory of PNNL, and on the IBM SP computer at the Environmental and Molecular Sciences Laboratory of PNNL.
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Correspondence to: K. G. Dyall e-mail: kgdyall@earthlink.net
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Dyall, K. Relativistic and nonrelativistic finite nucleus optimized triple-zeta basis sets for the 4p, 5p and 6p elements. Theor Chem Acc 108, 335–340 (2002). https://doi.org/10.1007/s00214-002-0388-0
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DOI: https://doi.org/10.1007/s00214-002-0388-0