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Fragment-Localized Kohn−Sham Orbitals via a Singles Configuration-Interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis

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https://hal.archives-ouvertes.fr/hal-02126818
Contributor : Jean-Philip Piquemal Connect in order to contact the contributor
Submitted on : Sunday, May 12, 2019 - 10:48:12 PM
Last modification on : Thursday, March 31, 2022 - 8:20:03 AM

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Peter Reinhardt, Jean-Philip Piquemal, Andreas Savin. Fragment-Localized Kohn−Sham Orbitals via a Singles Configuration-Interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis. Journal of Chemical Theory and Computation, American Chemical Society, 2008, 4 (12), pp.2020-2029. ⟨10.1021/ct800242n⟩. ⟨hal-02126818⟩

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