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Spin-projected Extended Hartree-Fock using a Valence Bond approach

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Summary

We describe spin-projected Extended Hartree-Fock calculations, performed with a Valence Bond Self-Consistent Field program. Potential energy curves are given for BH, BeH, and N2. For BH the EHF function ranks well with the corresponding Spin-coupled and full CI wave functions. For BeH, the EHF function introduces spin contamination in the separated Be atom due to the rigidity of the wave function. This results in an inferior potential energy curve compared to Spin-coupled and full CI. The triple bond breaking in N2 is again nicely described by EHF. The Extended Hartree-Fock method as suggested by Löwdin can be a feasible tool in describing bond breaking.

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Authors and Affiliations

  1. Theoretical Chemistry Group, University of Utrecht, Padualaan 14, NL-3584 CH, Utrecht, The Netherlands

    Carsten P. Byrman & Joop H. van Lenthe

  2. Oceanographic Department, Royal Netherlands Meteorological Institute, P.O. Box 201, NL-3730 AE, de Bilt, The Netherlands

    Jacob Verbeek

Authors
  1. Carsten P. Byrman
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  2. Joop H. van Lenthe
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  3. Jacob Verbeek
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Byrman, C.P., van Lenthe, J.H. & Verbeek, J. Spin-projected Extended Hartree-Fock using a Valence Bond approach. Theoret. Chim. Acta 86, 129–136 (1993). https://doi.org/10.1007/BF01113519

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  • DOI: https://doi.org/10.1007/BF01113519

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