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Keywords:

  • ab initio correlation treatment;
  • fullerenes

Abstract

First-principle calculations for large extended systems such as the buckminsterfullerene C60 are mainly performed within density functional theory. They yield reasonable agreement with experiment, but wave-function-based correlations methods are preferable to obtain better insight into the correlation properties. Starting from a Hartree–Fock calculation for the solid, an incremental scheme relying on localized orbitals is developed for the correlation energy of C60. This many-body expansion converges well with distance of localized bonds involved in the correlation methods and with order of increments. A detailed knowledge of the influence of the correlation effects on the binding and the bond alternation is achieved. Comparison with diamond, graphite, and polyacetylene is made. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004