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Monatshefte für Chemie / Chemical Monthly

, Volume 110, Issue 2, pp 351–363 | Cite as

Zum Formalismus der LCPO-MO-Methode

  • Winfried Mientus
  • Werner Haberditzl
  • Hans-Georg Bartel
Anorganische, Struktur- und Physikalische Chemie

Concerning the formalism of the LCPO-MO-method

Abstract

Based on the combination ofPars-Orbitals (PO) the LCPO-MO-Method has been described for the quantum chemical treatment of large molecules which are divided in reasonable fragments. The secular matrix constructed from the Eigenvalues and parameters of the molecular fragments has a characteristic block-form. The dimension of the secularproblem can be reduced and depends on the used approximations. The resulting method is demonstrated for naphthalene.

Keywords

Linearcombination Pars orbitals Pars orbitals Secular problems, dimension 

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Copyright information

© Springer-Verlag 1979

Authors and Affiliations

  • Winfried Mientus
    • 1
  • Werner Haberditzl
    • 1
  • Hans-Georg Bartel
    • 1
  1. 1.Sektion ChemieHumboldt-UniversitätBerlinDeutsche Demokratische Republik

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