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Theoretica chimica acta

, Volume 86, Issue 1–2, pp 13–24 | Cite as

Atomic natural orbital basis sets for transition metals

  • Charles W. BauschlicherJr.
  • Peter R. Taylor
Article

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.

Key words

Natural orbitals Atomic NOs Transition-metal basis sets 

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Copyright information

© Springer-Verlag 1993

Authors and Affiliations

  • Charles W. BauschlicherJr.
    • 1
  • Peter R. Taylor
    • 2
  1. 1.NASA Ames Research CenterMoffett FieldUSA
  2. 2.ELORET InstitutePalo AltoUSA

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