A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution

Jean-Philip Piquemal; Antonio Marquez; Olivier Parisel; Claude Giessner-Prettre

doi:10.1002/jcc.20242

Journal articles

A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution

Jean-Philip Piquemal ¹ Antonio Marquez Olivier Parisel ¹ Claude Giessner-Prettre ¹

1 LCT - Laboratoire de chimie théorique

Keywords : intermolecular forces Energy decomposition analysis quantum chemistry

Domain :

Chemical Sciences

Chemical Sciences / Theoretical and/or physical chemistry

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https://hal.archives-ouvertes.fr/hal-02126803
Contributor : Jean-Philip Piquemal <>
Submitted on : Sunday, May 12, 2019 - 10:21:57 PM
Last modification on : Tuesday, December 24, 2019 - 12:40:07 PM

A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution

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A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution

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