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- W1536382014 abstract "The bond length, dissociation energy, dipole moment and vibrational frequency of the NiH molecule in its 2Δ ground electronic state were calculated using both a non-relativistic and a relativistic Pseudopotential and the MRD-CI procedure. The dependence of the results on the type of basis set used was studied. The non-relativistic Pseudopotential and a basis set derived to describe the Ni 3D(d9s1) atomic state are recommended for further use. The influence of the basis-set superposition error, selection threshold, T, and number of reference configurations are discussed." @default.
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- W1536382014 date "1990-02-01" @default.
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- W1536382014 title "Pseudopotential MRD-CI calculations of nickel-containing molecules" @default.
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- W1536382014 doi "https://doi.org/10.1016/0166-1280(90)85104-u" @default.
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