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- W2037582080 abstract "Compact orbital GTO basis sets optimized with a nonrelativistic Hamiltonian, then decontracted, are utilized in an SCF treatment with a quasi-relativistic scalar Hamiltonian including the mass–velocity and one-electron Darwin operators. Ionization and excitation energies, orbital energies, and radial mean values obtained from different expansion patterns have been tested in atomic calculations for Ag and generalized for Cu and Au atoms. The one-electron spin–orbit operator is also used in an SCF treatment. Spin–orbit coupling energies are calculated for Cu, Ag, and Au atoms." @default.
- W2037582080 created "2016-06-24" @default.
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- W2037582080 date "1992-05-20" @default.
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- W2037582080 title "Relativistic corrections in theLCGTO-local-spin-density method. I. Atomic bases for transition metals" @default.
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- W2037582080 doi "https://doi.org/10.1002/qua.560420432" @default.
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