A New Method for Determining Configuration Interaction Wave Functions for the Electronic States of Atoms and Molecules: The Vector Method

  • R. F. HausmanJr.
  • C. F. Bender
Part of the Modern Theoretical Chemistry book series (MTC, volume 3)


At least one procedure has been developed for accurately describing the ground and excited electronic states of atoms and molecules. The method, termed configuration interaction (CI), uses expansion techniques for correcting the SCF wave function ϕ 0 ,
$$ \psi = C_0 \varphi _0 + \sum\limits_{i = 1}^N {C_i \varphi _i \equiv C^ + \varphi } $$
The correction functions, or configurations, ϕ i are usually linear combinations of Slater determinants.


Wave Function Potential Energy Surface Configuration Interaction Rydberg State Slater Determinant 


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Copyright information

© Springer Science+Business Media New York 1977

Authors and Affiliations

  • R. F. HausmanJr.
    • 1
  • C. F. Bender
    • 1
  1. 1.Lawrence Livermore LaboratoryUniversity of CaliforniaLivermoreUSA

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