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Theoretica chimica acta

, Volume 57, Issue 4, pp 299–313 | Cite as

The direct configuration interaction method for general multireference expansions: Symmetric group approach

  • Włodzistaw Duch
Original Investigations

Abstract

A computer implementation of the direct configuration interaction method formulated within the symmetric group approach is discussed. The formulation allows for an open-shell as well as for a multiconfigurational reference state. The number of all necessary formulas, derived by a computer for each integral type rather than for the individual integrals, is lower than in the currently existing techniques, including the unitary group approach. The logical structure of a general program for singly and doubly excited configurations is outlined. The efficiency of the symmetric group approach is demonstrated on a recently developed program, restricted to one reference state only.

Key words

CI direct method Multiconfigurational open-shell states Symmetric group 

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Copyright information

© Springer-Verlag 1980

Authors and Affiliations

  • Włodzistaw Duch
    • 1
  1. 1.Institute of Physics, Quantum Chemistry DepartmentNicholas Copernicus UniversityToruń. ul. Grudziadzka 5Poland

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