ISSN:
0020-7608
Keywords:
correlation energy
;
MBPT
;
level shift
;
dissociation
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 713-719, 1998
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
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