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Symmetry and equivalence restrictions in electronic structure calculations

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Abstract

A simple method for obtaining MCSCF orbitals and CI natural orbitals adapted to degenerate point groups, with full symmetry and equivalence restrictions, is described. Among several advantages accruing from this method are the ability to perform atomic SCF calculations on states for which the SCF energy expression cannot be written in terms of Coulomb and exchange integrals over real orbitals, and the generation of symmetry-adapted atomic natural orbitals for use in a recently proposed method for basis set contraction.

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Authors and Affiliations

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

    Charles W. Bauschlicher Jr.

  2. ELORET Institute, 94087, Sunnyvale, 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. Symmetry and equivalence restrictions in electronic structure calculations. Theoret. Chim. Acta 74, 63–73 (1988). https://doi.org/10.1007/BF00570553

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  • DOI: https://doi.org/10.1007/BF00570553

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