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Numerical Hartree-Fock and MCSCF calculations on diatomic copper: calibration of basis sets

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Abstract

NHF and NMCSCF results for Cu2 are compared with calculations employing basis set expansions. We find that nearly all previous SCF calculations using Gaussian basis sets have underestimated the bond length by about the same amount (0.03 Å) as that attributed to the unlinked cluster and relativistic corrections. The error is shown to be due to deficiencies in the 3d primitive set which yield sizable basis set superposition errors.

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Authors and Affiliations

  1. NASA Ames Research Center, 94035, Moffet Field, CA, USA

    Harry Partridge

  2. Department of Chemistry and Biochemistry, Utah State University 0300, 84322, Logan, UT, USA

    Kent W. Richman & E. A. McCullough Jr

Authors
  1. Harry Partridge
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  2. Kent W. Richman
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  3. E. A. McCullough Jr
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Partridge, H., Richman, K.W. & McCullough, E.A. Numerical Hartree-Fock and MCSCF calculations on diatomic copper: calibration of basis sets. Theoret. Chim. Acta 74, 151–155 (1988). https://doi.org/10.1007/BF00528324

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  • DOI: https://doi.org/10.1007/BF00528324

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