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Revised relativistic basis sets for the 5d elements Hf–Hg

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Abstract

The relativistic double-zeta (dz) and triple-zeta (tz) basis sets for the 5d elements Hf–Hg have been revised for consistency with the recently optimized 4f basis sets. The new dz basis sets have 24 s functions instead of 22 s functions, and the new tz basis sets have 30 s functions instead of 29 s functions. New contraction patterns have been determined, including the 6p orbital.

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Acknowledgments

We would like to acknowledge the provision of computer time by the Dutch National Computing Facilities (NCF).

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Author notes

  1. Andre S. P. Gomes

    Present address: Laboratoire PhLAM, CNRS UMR 8523, Universitéde Lille 1, Bât P5, 59655, Villeneuve d’Ascq Cedex, France

Authors and Affiliations

  1. Schrödinger, Inc., 101 SW Main Street Suite 1300, Portland, OR, 97204, USA

    Kenneth G. Dyall

  2. Department of Theoretical Chemistry, Faculty of Sciences, Amsterdam Center for Multiscale Modeling, VU University Amsterdam, De Boelelaan 1083, 1081 HV, Amsterdam, The Netherlands

    Andre S. P. Gomes

Authors
  1. Kenneth G. Dyall
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  2. Andre S. P. Gomes
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Correspondence to Kenneth G. Dyall.

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Dyall, K.G., Gomes, A.S.P. Revised relativistic basis sets for the 5d elements Hf–Hg. Theor Chem Acc 125, 97–100 (2010). https://doi.org/10.1007/s00214-009-0717-7

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  • DOI: https://doi.org/10.1007/s00214-009-0717-7

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