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Supplementary Material: A Polarizable Valence Electron Density Based Force Field for High-Energy Interactions between Atoms and Molecules

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posted on 2024-06-21, 11:54 authored by Jose Romero, Paulo Limão-Vieira, Thana Maihom, Kersti Hermansson, Michael Probst
In the supplementary material, a table with fitting parameters for atomic electron densities in the full-electron variant of our model can be found. The valence electron contribution is represented by the last three Gaussian contributions for each element. The mathematical expressions for exchange and correlation functionals, are also given, together with the fitted coefficients. Additionally, comparisons of the energies predicted by our model against various small molecules are provided.

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