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Projected Hartree-Fock Calculations on the Ground and First Excited 1g+ States of the Hydrogen Molecule

  • G. Howat
  • S. Lunell

Abstract

The projected Hartree-Fock (PHF) method was formulated by Löwdin /1/ in order to introduce a consideration of the electron correlations which are absent in the ordinary Hartree-Fock (HF) method. To recap briefly, the wave function in the PHF method is written in the form
$$\psi = O\Phi $$
(1)
where Φ is a single determinant:
$$\Phi = |{\psi _1}({\vec x_1}){\psi _2}({\vec x_2}) \ldots |.$$
(2)

Keywords

Pure Spin Configuration Interaction Spin Orbital Internuclear Distance Total Wave Function 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media New York 1976

Authors and Affiliations

  • G. Howat
    • 1
  • S. Lunell
    • 1
  1. 1.Quantum Chemistry GroupUppsala UniversityUppsala 1Sweden

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