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

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

Peter Reinhardt ¹ Jean-Philip Piquemal ¹ Andreas Savin ¹

1 LCT - Laboratoire de chimie théorique

Document type :

Journal articles

Domain :

Chemical Sciences

Chemical Sciences / Theoretical and/or physical chemistry

Complete list of metadatas

https://hal.archives-ouvertes.fr/hal-02126818
Contributor : Jean-Philip Piquemal <>
Submitted on : Sunday, May 12, 2019 - 10:48:12 PM
Last modification on : Wednesday, May 15, 2019 - 11:12:09 AM

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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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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