Konsequenzen des Koopmansschen Theorems in den Restricted Hartree Fock Methoden für open-shell-Systeme
作者： Joachim Sauer , Christoph Jung
DOI: 10.1007/BF01135884
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摘要: The application of Koopmans' theorem to open shell systems shows — compared with closed an important difference: a mixture one-electron-states theN-electron system is needed for the quantum mechanical description (N – 1)-electron system. ionization potentials are obtained as eigenvalues special matrix. Equations elements thisI-matrix were derived which applicable having doublet ground state. derivation was carried out procedures developed by Roothaan, Kruglyak, McWeeny, Longuet-Higgins, and Pople Nesbet using density matrix formalism. First numerical calculations suggest that effects taken into account in exact form important.
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