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- W2146445895 abstract "The electric field gradient (EFG) at the nucleus, the generalized Sternheimer shielding constants, and the EFG hyperpolarizabilities of a set of reference molecules are computed using analytic density-functional (up to quadratic) response theory. At the three-parameter Becke–Lee–Yang–Parr (B3LYP) level, density functional theory (DFT) underestimates correlation effects compared with other approaches such as coupled-cluster and multiconfigurational self-consistent field. For the prediction of EFG properties of hydrogen nuclei and electron-rich atoms such as halides, DFT/B3LYP provides results even less reliable than Hartree–Fock theory." @default.
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- W2146445895 date "2003-04-01" @default.
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- W2146445895 title "Sternheimer shieldings and EFG polarizabilities: a density-functional theory study" @default.
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- W2146445895 doi "https://doi.org/10.1016/s0009-2614(03)00410-x" @default.
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