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Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Strategy for Excited States: Coupling to Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster

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https://hal.univ-lorraine.fr/hal-03028170
Contributor : Alessandro Genoni <>
Submitted on : Saturday, December 19, 2020 - 8:54:09 PM
Last modification on : Tuesday, January 5, 2021 - 3:40:36 AM

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Giovanni Macetti, Alessandro Genoni. Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Strategy for Excited States: Coupling to Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster. Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16, pp.7490 - 7506. ⟨10.1021/acs.jctc.0c00956⟩. ⟨hal-03028170v2⟩

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