Fragment-Localized Kohn−Sham Orbitals via a Singles Configuration-Interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis - Archive ouverte HAL Access content directly
Journal Articles Journal of Chemical Theory and Computation Year : 2008

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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hal-02126818 , version 1 (12-05-2019)

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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, 2008, 4 (12), pp.2020-2029. ⟨10.1021/ct800242n⟩. ⟨hal-02126818⟩
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