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

✍ Scribed by Péter R. Surján; Ágnes Szabados

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 175 KB
Volume: 69
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)69:6<713::aid-qua3>3.0.co;2-y

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✦ Synopsis

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 Ž . potential curves emerge even at the restricted Hartree᎐Fock RHF q RS2 level.

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