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QM/ELMO: A Multi-Purpose Fully Quantum Mechanical Embedding Scheme Based on Extremely Localized Molecular Orbitals

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https://hal.univ-lorraine.fr/hal-03161232
Contributor : Alessandro Genoni <>
Submitted on : Friday, March 5, 2021 - 8:28:28 PM
Last modification on : Friday, March 19, 2021 - 12:54:00 PM

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Giovanni Macetti, Erna Wieduwilt, Alessandro Genoni. QM/ELMO: A Multi-Purpose Fully Quantum Mechanical Embedding Scheme Based on Extremely Localized Molecular Orbitals. Journal of Physical Chemistry A, American Chemical Society, 2021, ⟨10.1021/acs.jpca.0c11450⟩. ⟨hal-03161232⟩

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