The description of each separable contribution of the intermolecular interaction is a useful approach to develop polarizable force fields (polFFs). The Gaussian Electrostatic Model (GEM) is based on this approach, coupled with the use of density fitting techniques. In this work, we present the implementation and testing of two improvements of GEM: the Coulomb and exchange-repulsion energies are now computed with separate frozen molecular densities and a new dispersion formulation inspired by the Sum of Interactions Between Fragments Ab initio Computed polFF, which has been implemented to describe the dispersion and charge-transfer interactions. Thanks to the combination of GEM characteristics and these new features, we demonstrate a better agreement of the computed structural and condensed properties for water with experimental results, as well as binding energies in the gas phase with the ab initio reference compared with the previous GEM* potential. This work provides further improvements to GEM and the items that remain to be improved and the importance of the accurate reproduction for each separate contribution.
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21 November 2021
Research Article|
November 15 2021
Improvement of the Gaussian Electrostatic Model by separate fitting of Coulomb and exchange-repulsion densities and implementation of a new dispersion term Available to Purchase
Sehr Naseem-Khan
;
Sehr Naseem-Khan
1
Department of Chemistry, University of North Texas
, Denton, Texas 76201, USA
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Jean-Philip Piquemal
;
Jean-Philip Piquemal
a)
2
Laboratoire de Chimie Théorique, Sorbonne Université, UMR 7616 CNRS
, 75005 Paris, France
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G. Andrés Cisneros
G. Andrés Cisneros
b)
1
Department of Chemistry, University of North Texas
, Denton, Texas 76201, USA
b)Author to whom correspondence should be addressed: [email protected]
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Sehr Naseem-Khan
1
Jean-Philip Piquemal
2,a)
G. Andrés Cisneros
1,b)
1
Department of Chemistry, University of North Texas
, Denton, Texas 76201, USA
2
Laboratoire de Chimie Théorique, Sorbonne Université, UMR 7616 CNRS
, 75005 Paris, France
a)
Also at: Institut Universitaire de France, 75005 Paris, France and Department of Biomedical Engineering, The University of Texas at Austin, Austin, TX 78712, USA.
b)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 155, 194103 (2021)
Article history
Received:
September 22 2021
Accepted:
October 28 2021
Citation
Sehr Naseem-Khan, Jean-Philip Piquemal, G. Andrés Cisneros; Improvement of the Gaussian Electrostatic Model by separate fitting of Coulomb and exchange-repulsion densities and implementation of a new dispersion term. J. Chem. Phys. 21 November 2021; 155 (19): 194103. https://doi.org/10.1063/5.0072380
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