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• W2020147834 endingPage "198" @default.
• W2020147834 startingPage "190" @default.
• W2020147834 abstract "Diagrammatic many-body perturbation theory, coupled with a recursive computational procedure, is employed to obtain the correlation energy of H2O within a 39-STO basis set by evaluating all double-excitation diagrams through twelfth order without any approximations. This provides, for the first time, the complete double-excitation diagrams contributions to the correlation energy, which is −0.28826 hartree, compared with a correlation energy of −0.27402 hartree obtained from a configuration interaction calculation which includes all double excitations. The difference of 0.0142 hartree includes the “size consistency” correction to the all-double-excitations CI energy, due to the “pathological” unliked-diagram terms remaining in that result, but also involves certain fourth- and higher-order rearrangement diagrams. Contrary to conventional belief, the unshifted, or Møller-Plesset partitioning of the hamiltonian provides a much more rapid convergence of the perturbation series that does the shifted, or Epstein-Nesbet partitioning. In both cases. Padé approximants enhance the convergence of the series considerably. A simple variation-perturbation scheme based on the first-order MBPT wavefunction is sufficient to provide 97.5% of the all-doubles CI correlation energy." @default.
• W2020147834 created "2016-06-24" @default.
• W2020147834 creator A5088187289 @default.
• W2020147834 creator A5088684314 @default.
• W2020147834 date "1977-09-01" @default.
• W2020147834 modified "2023-10-17" @default.
• W2020147834 title "Comparison of high-order many-body perturbation theory and configuration interaction for H2O" @default.
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• W2020147834 doi "https://doi.org/10.1016/0009-2614(77)80161-9" @default.
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