An alternative approach for the calculation of correlation energy in periodic systems: a hybrid MP2(B3LYP) study of the He-MgO(100) interaction.
نویسندگان
چکیده
A practical and efficient method for exploiting second order Rayleigh-Schrödinger perturbation theory to approximate the correlation energy contribution to the London dispersion interaction is presented. The correlation energy is estimated as the Møller-Plesset contribution computed using single particle orbitals from hybrid exchange density functional theory as the reference state.
منابع مشابه
Ab initio calculation of the MgO(100) interaction with He and Ne: a HF + MP2 and HF + MP2(B3LYP) comparison.
Second order Rayleigh Schrödinger perturbation theory is applied to calculate the correlation energy contribution to the London dispersion interaction to approximate the interaction of the He and Ne with the MgO(100) surface; single particle orbitals using either Hartree-Fock theory or hybrid-exchange density functional theory are used as the reference state.
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عنوان ژورنال:
- Chemical communications
دوره 47 15 شماره
صفحات -
تاریخ انتشار 2011