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Poul Jørgensen

The same number of optimized parameters scheme for determining intermolecular interaction energies

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We propose the Same Number Of Optimized Parameters (SNOOP) scheme as an alternative to the counterpoise method for treating basis set superposition errors in calculations of intermolecular interaction energies. The key point of the SNOOP scheme is to enforce that the number of optimized wave function parameters for the noninteracting system is the same as for the interacting system. This ensures a delicate balance between the quality of the monomer and dimer finite basis set calculations. We compare the SNOOP scheme to the uncorrected and counterpoise schemes theoretically as well as numerically. Numerical results for second-order Møller-Plesset perturbation theory (MP2) and coupled-cluster with single, double, and approximate triple excitations (CCSD(T)) show that the SNOOP scheme in general outperforms the uncorrected and counterpoise approaches. Furthermore, we show that SNOOP interaction energies calculated using a given basis set are of similar quality as those determined by basis set extrapolation of counterpoise-corrected results obtained at a similar computational cost.
OriginalsprogEngelsk
Artikelnummer114116
TidsskriftJournal of Chemical Physics
Vol/bind142
Antal sider11
ISSN0021-9606
DOI
StatusUdgivet - 20 mar. 2015

    Forskningsområder

  • SNOOP, BSSE, intermolecular, interaction energies

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