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Accuracy of topological analysis of gridded electron densities

Abstract : Topological analysis of electron densities sampled on 3D grids have been performed on two different crystalline compounds-ammonium dihydrogen phosphate and urea-using the software package InteGriTy and the results are compared to that of analytical derivation from the software Newprop and TOPOND. Both critical points and integrated quantities are considered with emphasis put on bond critical points and atomic charges.
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Philippe Rabiller, Mohamed Souhassou, Claudine Katan, Carlo Gatti, Claude Lecomte. Accuracy of topological analysis of gridded electron densities. Journal of Physics and Chemistry of Solids, Elsevier, 2004, 65 (12), pp.1951-1955. ⟨10.1016/j.jpcs.2004.08.006⟩. ⟨hal-01417558⟩



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