Dyson-corrected orbital energies for the perturbative treatment of electron correlation

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Abstract

The effect of replacing the Hartree-Fock one-particle energies with ionization potentials obtained from inverse Dyson equation when calculating electron correlation energies perturbatively is investigated. Though the energy shifts vary from system to system, the slight decrease of the resulting excitation energies at around equilibrium geometries leads to a slight increase of the correlation energies in most cases. In the dissociation limit the inverse Dyson equation opens the gap, thus nondiverging potential curves emerge even at the restricted Hartree-Fock (RHF) + RS2 level.

Original languageEnglish
Pages (from-to)713-719
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume69
Issue number6
Publication statusPublished - 1998

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Electron correlations
Ionization potential
Excitation energy
orbitals
Geometry
electrons
energy
particle energy
ionization potentials
dissociation
shift
curves
geometry
excitation

Keywords

  • Correlation energy
  • Dissociation
  • Level shift
  • MBPT

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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title = "Dyson-corrected orbital energies for the perturbative treatment of electron correlation",
abstract = "The effect of replacing the Hartree-Fock one-particle energies with ionization potentials obtained from inverse Dyson equation when calculating electron correlation energies perturbatively is investigated. Though the energy shifts vary from system to system, the slight decrease of the resulting excitation energies at around equilibrium geometries leads to a slight increase of the correlation energies in most cases. In the dissociation limit the inverse Dyson equation opens the gap, thus nondiverging potential curves emerge even at the restricted Hartree-Fock (RHF) + RS2 level.",
keywords = "Correlation energy, Dissociation, Level shift, MBPT",
author = "P. Surj{\'a}n and A. Szabados",
year = "1998",
language = "English",
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journal = "International Journal of Quantum Chemistry",
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T1 - Dyson-corrected orbital energies for the perturbative treatment of electron correlation

AU - Surján, P.

AU - Szabados, A.

PY - 1998

Y1 - 1998

N2 - The effect of replacing the Hartree-Fock one-particle energies with ionization potentials obtained from inverse Dyson equation when calculating electron correlation energies perturbatively is investigated. Though the energy shifts vary from system to system, the slight decrease of the resulting excitation energies at around equilibrium geometries leads to a slight increase of the correlation energies in most cases. In the dissociation limit the inverse Dyson equation opens the gap, thus nondiverging potential curves emerge even at the restricted Hartree-Fock (RHF) + RS2 level.

AB - The effect of replacing the Hartree-Fock one-particle energies with ionization potentials obtained from inverse Dyson equation when calculating electron correlation energies perturbatively is investigated. Though the energy shifts vary from system to system, the slight decrease of the resulting excitation energies at around equilibrium geometries leads to a slight increase of the correlation energies in most cases. In the dissociation limit the inverse Dyson equation opens the gap, thus nondiverging potential curves emerge even at the restricted Hartree-Fock (RHF) + RS2 level.

KW - Correlation energy

KW - Dissociation

KW - Level shift

KW - MBPT

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JO - International Journal of Quantum Chemistry

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