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- W2156801635 abstract "We have examined newly developed relativistic model core potentials (MCPs) for the first row transition-metal atoms from Sc to Zn, in which 3s and 3p electrons are treated explicitly together with the 3d and 4s electrons. By adding suitable correlating functions, we demonstrated that the present MCP basis sets show excellent performance in describing the electronic structures of atoms and molecules, bringing about accurate excitation energies for atoms and very good molecular spectroscopic constants." @default.
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- W2156801635 date "2007-12-29" @default.
- W2156801635 modified "2023-09-22" @default.
- W2156801635 title "Applications of newly developed spdsMCPs for first-row transition metal atoms" @default.
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