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- W2927367168 abstract "The cluster perturbation series, CPS(D), for coupled cluster singles and doubles excitation energies is considered. It is demonstrated that the second-order model CPS(D-2) is identical to the configuration interaction singles with perturbative doubles, CIS(D) model. The third-order model, CPS(D-3), provides excitation energies of coupled cluster singles and doubles (CCSD) quality in the sense that the difference between CPS(D-3) and CCSD excitation energies is of the same size or smaller than the effect of adding triples corrections to CCSD excitation energies. We further show that the third-order corrections can be efficiently implemented, in particular, when the resolution of the identity approximation is used for integrals. We also show that the CPS(D-3) excitation energies can be determined for system sizes that are far beyond what can be considered in conventional CCSD excitation energy calculations." @default.
- W2927367168 created "2019-04-11" @default.
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- W2927367168 date "2019-04-04" @default.
- W2927367168 modified "2023-10-16" @default.
- W2927367168 title "Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies" @default.
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- W2927367168 doi "https://doi.org/10.1063/1.5046935" @default.
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