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- W2022082869 abstract "The importance of a diffuse f function for determining the dissociation energy (De) of Cu2 and the 3F–3D energy separation in Ni atom is investigated. It is found that the diffuse f contributes at most 0.05 eV to the De of Cu2 when added to a basis containing tight f functions and a flexibly contracted d basis. The diffuse f function is found to decrease the 3F–3D separation in Ni, but by substantially less than the tight f functions." @default.
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- W2022082869 date "1986-04-15" @default.
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- W2022082869 title "The importance of diffuse <i>f</i> functions for transition metals" @default.
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- W2022082869 doi "https://doi.org/10.1063/1.450021" @default.
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