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- W1904678142 abstract "Under certain circumstance, natural orbitals of excited states have quite unusual hybrid behavior, which is drastically different from that of the familiar cononical orbitals, and gives ambiguous results for the one-electron properties. We show that a simple 2×2 density matrix obtained from a multiconfiguration self-consistent-field calculation is sufficient to reveal the NO behavior in this situation." @default.
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- W1904678142 date "1989-04-01" @default.
- W1904678142 modified "2023-10-16" @default.
- W1904678142 title "The Hybrid Type Natural Orbitals for Excited States" @default.
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- W1904678142 doi "https://doi.org/10.1002/jccs.198900020" @default.
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