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Progress Towards Accurate Molecular Modeling of Metal Complexes Using Polarizable Force Fields

R. Chaudret 1 S. Ulmer 2 M.-C. van Severen 2 N. Gresh 3 O. Parisel 2 G. Cisneros 4 T. Darden 5 J.-P. Piquemal 2
1 LCT - Laboratoire de chimie théorique
2 LCT - Laboratoire de chimie théorique
3 UPD5 - Université Paris Descartes - Paris 5
4 Wayne State University [Detroit]
5 NIEHS-NIH - National Institute of Environmental Health Sciences [Durham]
Abstract : We present refinements of the SIBFA (Sum of Interaction Between Fragments ab initio) and GEM (Gaussian electrostatic Model) polarizable molecular mechanics procedure to represent the intermolecular interaction energies of metal cations. Improved forces fields for closed‐shell, open‐shell and heavy metals are discussed. Some perspectives towards a multiscale SIBFA‐GEM approach using density fitting techniques are presented.
Keywords : SIBFA Quantum chemistry polarizable force field
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https://hal.archives-ouvertes.fr/hal-02126821
Contributor : Jean-Philip Piquemal <>
Submitted on : Sunday, May 12, 2019 - 10:53:38 PM
Last modification on : Friday, March 27, 2020 - 2:38:46 AM

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CNRS | INC-CNRS | LCT | UPMC | UNIV-PARIS5 | SORBONNE-UNIVERSITE | USPC | SU-SCIENCES

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R. Chaudret, S. Ulmer, M.-C. van Severen, N. Gresh, O. Parisel, et al.. Progress Towards Accurate Molecular Modeling of Metal Complexes Using Polarizable Force Fields. AIP Conference Proceedings, American Institute of Physics, 2009, 1102, pp.185-192. ⟨10.1063/1.3108373⟩. ⟨hal-02126821⟩

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