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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 Connect in order to contact the contributor
Submitted on : Friday, March 5, 2021 - 8:28:28 PM
Last modification on : Sunday, June 26, 2022 - 3:05:46 AM
Long-term archiving on: : Sunday, June 6, 2021 - 7:26:04 PM

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Giovanni Macetti, Erna K 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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