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Atomic natural orbital basis sets for transition metals

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Summary

We show that atomic natural orbitals are an excellent way to contract transition-metal basis sets, even though the different low-lying electronic states may have very different basis set requirements.

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Author notes

  1. Peter R. Taylor

    Present address: San Diego Supercomputer Center, P.O. Box 85608, 92186-9784, San Diego, CA, USA

Authors and Affiliations

  1. NASA Ames Research Center, 94035-1000, Moffett Field, CA, USA

    Charles W. Bauschlicher Jr.

  2. ELORET Institute, 94303, Palo Alto, CA, USA

    Peter R. Taylor

Authors
  1. Charles W. Bauschlicher Jr.
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  2. Peter R. Taylor
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Bauschlicher, C.W., Taylor, P.R. Atomic natural orbital basis sets for transition metals. Theoret. Chim. Acta 86, 13–24 (1993). https://doi.org/10.1007/BF01113513

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  • DOI: https://doi.org/10.1007/BF01113513

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