Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density - researchr publication

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Diederik Vanfleteren, Dieter Ghillemijn, Dimitri Van Neck, Patrick Bultinck, Michel Waroquier, Paul W. Ayers. Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density. Journal of Computational Chemistry, 32(16):3485-3496, 2011. [doi]

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