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• W2081040919 abstract "A simple extrapolation formula of (X+γ)−3 which fits correlation energies with correlation consistent (aug-)cc-pVXZ and (aug-)cc-pV(X+1)Z[X=D(2),T(3),Q(4)] basis sets to estimate the basis set limit was devised by varying the parameter γ according to basis set quality and correlation level. The explicit extrapolation formulas suitable for calculations at the second order Møller–Plesset perturbation theory and single and double excitation coupled cluster theory with perturbative triples correction level are presented and applications are made to estimate the basis set limit binding energies of various hydrogen-bonded and van der Waals clusters. A comparison of the results by this formula with the reference basis set limit results and the results by other extrapolation methods reveals that the extrapolation formulas proposed here can yield the reliable basis set limit estimates even with the small basis sets and could be used effectively for investigating large weakly bound complexes." @default.
• W2081040919 created "2016-06-24" @default.
• W2081040919 creator A5002090611 @default.
• W2081040919 creator A5070261433 @default.
• W2081040919 date "2003-01-30" @default.
• W2081040919 modified "2023-10-18" @default.
• W2081040919 title "Basis set and correlation dependent extrapolation of correlation energy" @default.
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• W2081040919 doi "https://doi.org/10.1063/1.1534091" @default.
• W2081040919 hasPublicationYear "2003" @default.
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