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- W2004606586 abstract "This paper reports the derivation of a relationship between some elements of the cumulant matrix of the second-order reduced density matrix and the elements of the spin-density matrix. This relationship turns out to be very useful to determine local spins through the partitioning of the spin expectation value ⟨𝕊̂2⟩ of an N-electron system. The procedure enables expression of both one- and two-center contributions only in terms of one-electron matrix elements, the elements of the spin-density matrix. We report numerical determinations of local spins in the Hilbert space of atomic orbitals in selected molecules and radicals in triplet and doublet states." @default.
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- W2004606586 date "2010-01-19" @default.
- W2004606586 modified "2023-10-18" @default.
- W2004606586 title "Relationships between Cumulant and Spin-Density Matrices: Application to the Decomposition of Spin" @default.
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- W2004606586 doi "https://doi.org/10.1021/jp9090848" @default.
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