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Theoretica chimica acta

, Volume 89, Issue 1, pp 59–76 | Cite as

Valence bond corrected single reference coupled cluster approach

III. Simple model of bond breaking or formation
  • J. Planelles
  • J. Paldus
  • X. Li
Article

Summary

The valence bond (VB) corrected single reference (SR) coupled cluster (CC) method [J. Paldus and J. Planelles, Theor. Chim. Acta 89, 13–31 (1994)] with Singly and Doubly excited cluster components (CCSD-VB) is applied to simple Parise-Parr-Pople (PPP) model systems that are capable of simulating chemical bond breaking or formation. Dissociation into both closed and open shell type subsystems is considered. The 3- and 4-body connected cluster components are first determined by cluster analyzing simple PPP-VB wave functions [X. Li and J. Paldus, J. Mol. Structure (Theochem) 229, 249 (1991)] involving only covalent-type structures, and are subsequently employed in the CCSD-VB approach. The results are compared with the full configuration interaction (FCI) or full valence bond (FVB) solutions, representing the exact result for these models, and the potential of the CCSD-VB approach is discussed.

Key words

Coupled cluster methods Valence bond (VB) wave functions VB corrected CCSD method Cluster analysis Correlation effects PPP Hamiltonians Dissociation Bond formation Potential energy surfaces 

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Copyright information

© Springer-Verlag 1994

Authors and Affiliations

  • J. Planelles
    • 1
  • J. Paldus
    • 1
    • 2
  • X. Li
    • 1
  1. 1.Department of Applied MathematicsUniversity of WaterlooWaterlooCanada
  2. 2.the Department of Chemistry and Guelph-Waterloo Center for Graduate Work in Chemistry, Waterloo CampusUniversity of WaterlooWaterlooCanada

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