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Analysis of the equation-of-motion theory of electron affinities and ionization potentials |
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| Authors: | Tsung-Tai Chen Jack Simons KD Jordan |
| Institution: | Department of Chemistry, University of Utah, Salt Lake City, Utah 84112, USA;Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA;Department of Engineering and Applied Science, Mason Laboratory, Yale University, New Haven, Connecticut 06520, USA |
| Abstract: | An analysis of the equation-of-motion (EOM) method for computing molecular electron affinities and ionization potentials is presented. The method is compared with the Dyson equation approach of Green function theory. Particular emphasis is devoted to clarifying the similarities between these two theories when carried out to second and to third order. The Epstein—Nesbet hamiltonian and the notion of diagonal scattering renormalization have been used to systematize this comparison. |
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