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• W2562111502 abstract "Abstract In the present contribution, it is shown that the two-point extrapolation of the interaction energies towards the complete basis set limit with the total interaction energies extrapolated directly shows comparable accuracy to the extrapolation scheme in which the Hartree-Fock and correlation energies components of the total interaction energies are extrapolated separately. It is also found that better accuracy is achieved when energy values without the counterpoise correction are used in the extrapolation procedure. Accordingly, it may be recommended to extrapolate the total interaction energies without counterpoise correction directly to approximate the complete basis set results. These results are based on full CI calculations of He 2 with the aug-cc-pVXZ ( X  =  T , Q , 5) basis sets." @default.
• W2562111502 created "2017-01-06" @default.
• W2562111502 creator A5034122993 @default.
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• W2562111502 date "2017-02-01" @default.
• W2562111502 modified "2023-09-24" @default.
• W2562111502 title "On the complete basis set extrapolation procedures for the interaction energies" @default.
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• W2562111502 doi "https://doi.org/10.1016/j.comptc.2016.12.026" @default.
• W2562111502 hasPublicationYear "2017" @default.
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