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- W1966854030 abstract "Geometry optimizations have been carried out for clusters of sodium with as many as three water molecules. Potential energy surfaces were generated both conventionally, via Hartree-Fock calculations with electron correlation correction by secondorder Møller-Plesset (MP2) perturbation theory, and by three methods based on density functional theory (DFT). The DFT methods have proven to be able to reproduce the most stable geometric configurations of the hydrogen-bonded clusters predicted by MP2. Some discrepancies occurred with the DFT methods, including erroneous energy ordering of local minimum structures and location of false minima on some potential surfaces." @default.
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- W1966854030 date "1998-02-01" @default.
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- W1966854030 title "Comparison of density functional and MP2 geometry optimizations of Na(H2O)n (n = 1–3) clusters" @default.
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- W1966854030 doi "https://doi.org/10.1016/s0166-1280(97)00132-2" @default.
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