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Digitale Medien

Generalization of the Colle–Salvetti correlation energy method to a many-determinant wave function (1990)

Colle, Renato ; Salvetti, Oriano

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 93 (1990), S. 534-544

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Details

ISSN: 1089-7690

Quelle: AIP Digital Archive

Thema: Physik , Chemie und Pharmazie

Notizen: The Colle–Salvetti method for calculating the correlation energy [Theor. Chim. Acta 37, 329 (1975)] is generalized to treat cases in which the reference function not a Hartree–Fock one, but a many-determinant wave function. Through calculations on atoms and diatomic molecules it is shown that this generalized approach gives the "experimental,'' non-relativistic electronic energy at a millihartree level of accuracy also for internuclear distances far from the equilibrium positions.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1063/1.459553

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