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Keywords:

  • virtual orbital space;
  • electron propagator calculations;
  • polycyclic aromatic hydrocarbons;
  • ionization energies

Abstract

Recently developed techniques of virtual space reduction in quasi-particle electron propagator calculations are applied to naphthalene, anthracene, phenanthrene, naphthacene, pentacene, and hexacene. Electron density difference matrices corresponding to second-order transition energies are used to reduce the rank of the virtual orbital space for further electron propagator calculations in the partial third-order approximation. Within this approach, only minor deviations from ionization energies obtained with the full virtual orbital space are introduced. Comparison is made with a conventional, energy-based virtual orbital space contraction. No more than 0.14 eV of the calculated ionization energy is lost when the virtual space's dimension is reduced by 50%. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008