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Configuration Interaction Wave Functions

  • Ernest R. Davidson
Part of the NATO ASI Series book series (NSSB, volume 318)

Abstract

The Hartree-Fock (HF) wave function for a molecule describes each orbital in the self-consistent average field of all the orbitals. This is the best single Slater determinant and forms a useful starting point for developing an accurate wave function. An improved wave function and energy can be obtained by expanding in a series of Slater determinants. Such an expansion is referred to as a configuration interaction (CI) wave function (Shavitt, 1977).

Keywords

Wave Function Configuration Interaction Slater Determinant Natural Orbital Reference Space 
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 1994

Authors and Affiliations

  • Ernest R. Davidson
    • 1
  1. 1.Chemistry DepartmentIndiana UniversityBloomingtonUSA

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