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Beyond Hartree-Fock Theory

  • Ralph E. Christoffersen
Part of the Springer Advanced Texts in Chemistry book series (SATC)

Abstract

In the previous chapter we saw that Hartree-Fock theory provides a remarkably good description of molecular systems, especially when the conceptual simplicity of the model is considered. Many properties are accurately predicted, and total energies can be obtained that are accurate to within > 99% of the experimental value. However, we have also seen that the 1% error (i.e., the “correlation energy error”) results in incorrect conclusions in a number of important cases such as dissociation energies, electronic spectra, and potential surfaces.

Keywords

Correlation Energy Configuration Interaction Spin Orbital Natural Orbital Double Excitation 
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-Verlag New York Inc. 1989

Authors and Affiliations

  • Ralph E. Christoffersen
    • 1
  1. 1.The Upjohn CompanyKalamazooUSA

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