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• W2024052022 abstract "A method previously suggested to calculate the correlation energy at the complete one-electron basis set limit by reassignment of the basis hierarchical numbers and use of the unified singlet- and triplet-pair extrapolation scheme is applied to a test set of 106 systems, some with up to 48 electrons. The approach is utilized to obtain extrapolated correlation energies from raw values calculated with second-order Møller-Plesset perturbation theory and the coupled-cluster singles and doubles excitations method, some of the latter also with the perturbative triples corrections. The calculated correlation energies have also been used to predict atomization energies within an additive scheme. Good agreement is obtained with the best available estimates even when the (d, t) pair of hierarchical numbers is utilized to perform the extrapolations. This conceivably justifies that there is no strong reason to exclude double-zeta energies in extrapolations, especially if the basis is calibrated to comply with the theoretical model." @default.
• W2024052022 created "2016-06-24" @default.
• W2024052022 creator A5010227245 @default.
• W2024052022 creator A5030395045 @default.
• W2024052022 date "2014-12-10" @default.
• W2024052022 modified "2023-10-15" @default.
• W2024052022 title "Narrowing the error in electron correlation calculations by basis set re-hierarchization and use of the unified singlet and triplet electron-pair extrapolation scheme: Application to a test set of 106 systems" @default.
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• W2024052022 doi "https://doi.org/10.1063/1.4903193" @default.
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