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A localized-basis monoexcited configuration interaction technique for extended systems

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JournalJournal of Chemical Physics
DatePublished - 1 Jan 1991
Issue number12
Volume94
Number of pages9
Pages (from-to)8520-8528
Original languageEnglish

Abstract

It is demonstrated that the monoexcited configuration interaction matrix, constructed from the localized (or Wannier) orbitals for an one-dimensional extended system with translational symmetry can be used to define a series of finite-dimensional matrices whose lowest eigenvalues and eigenvectors converge to the lowest eigenvalues and eigenvectors of the infinite-dimensional full monoexcited configuration interaction problem. As an illustration, the developed monoexcited configuration interaction approach is applied to the π-electronic model of cyclic polyenes (annulenes) in the framework of the Pariser-Parr-Pople approximation. A standard parametrization scheme has been found to yield a value of ∼2.42 eV for the lowest singlet excitation energy of an infinite polyene, which is in good agreement with the experimental estimate of ∼2 eV.

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