Frequency dependent nonlinear optical properties of molecules: Formulation and implementation in the HONDO program

S. P. Karna, Michel Dupuis

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This article summarizes the detailed equations for the time‐dependent Hartree–Fock treatment of nonlinear properties for perturbations made up of a static electric field and an oscillating field. Explicit expressions for all nonlinear processes up to third order are obtained in terms of the density matrices at the same order. For processes at second and third order in perturbation, expressions in terms of lower order quantities are also obtained by applying the (2n + 1) theorem of perturbation theory. The corresponding computer implementation in the HONDO program is described.

Original languageEnglish
Pages (from-to)487-504
Number of pages18
JournalJournal of Computational Chemistry
Issue number4
Publication statusPublished - 1991


ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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