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- W2066853485 abstract "The natural orbitals as introduced by Löwdin are a convenient tool when calculating the energy of a molecular quantum state. If a property different from the energy is the quantity of interest, then it becomes obvious that the natural orbitals are not necessarily the optimal orbital to express the wavefunction. There must exist property-dedicated natural orbitals which are in some sense the most effective orbitals to compute a given property." @default.
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- W2066853485 date "1991-06-01" @default.
- W2066853485 modified "2023-09-26" @default.
- W2066853485 title "On natural orbitals for properties" @default.
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- W2066853485 doi "https://doi.org/10.1016/0009-2614(91)90349-e" @default.
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