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

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Book cover Methods of Electronic Structure Theory

Part of the book series: Modern Theoretical Chemistry ((MTC,volume 3))

Abstract

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 ,

$$ \psi = C_0 \varphi _0 + \sum\limits_{i = 1}^N {C_i \varphi _i \equiv C^ + \varphi } $$
((1))

The correction functions, or configurations, ϕ i are usually linear combinations of Slater determinants.

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Authors and Affiliations

  1. Lawrence Livermore Laboratory, University of California, Livermore, California, USA

    R. F. Hausman Jr. & C. F. Bender

Authors
  1. R. F. Hausman Jr.
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  2. C. F. Bender
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Editors and Affiliations

  1. University of California, Berkeley, USA

    Henry F. Schaefer III

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© 1977 Springer Science+Business Media New York

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Hausman, R.F., Bender, C.F. (1977). A New Method for Determining Configuration Interaction Wave Functions for the Electronic States of Atoms and Molecules: The Vector Method. In: Schaefer, H.F. (eds) Methods of Electronic Structure Theory. Modern Theoretical Chemistry, vol 3. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-0887-5_8

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  • DOI: https://doi.org/10.1007/978-1-4757-0887-5_8

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4757-0889-9

  • Online ISBN: 978-1-4757-0887-5

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