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• W1969685787 abstract "Efficient formulas for computing the probability of finding exactly an integer number of electrons in an arbitrarily chosen volume are only known for single-determinant wave functions [E. Cancès et al., Theor. Chem. Acc. 111, 373 (2004)]. In this article, an algebraic method is presented that extends these formulas to the case of multideterminant wave functions and any number of disjoint volumes. The derived expressions are applied to compute the probabilities within the atomic domains derived from the space partitioning based on the quantum theory of atoms in molecules. Results for a series of test molecules are presented, paying particular attention to the effects of electron correlation and of some numerical approximations on the computed probabilities." @default.
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• W1969685787 date "2007-03-05" @default.
• W1969685787 modified "2023-10-14" @default.
• W1969685787 title "Electron number probability distributions for correlated wave functions" @default.
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• W1969685787 doi "https://doi.org/10.1063/1.2709883" @default.
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