Electron propagator theory and application

Ricardo Longo, Benoît Champagne, Yngve Öhrn

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Abstract

The electron propagator theory is presented with somewhat of a historical perspective and the working equations are developed with the aim of taking advantage of molecular point group symmetry. A new electron propagator code, the vectorized electron propagator program (VEP), is introduced without full details about its structure and capabilities (such details are being published elsewhere). Applications to the (UV) photoelectron spectra of some donor-acceptor complexes of borane with carbon monoxide and water are presented at the level of second-order theory as an illustration of the theory and the VEP code.

Original languageEnglish
Pages (from-to)397-419
Number of pages23
JournalTheoretica Chimica Acta
Volume90
Issue number5-6
DOIs
Publication statusPublished - 1 Mar 1995

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Keywords

  • Electron propagator theory
  • Vectorized electron propagator program

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