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Communication: An approximation to Bader's topological atom
1. R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, Oxford, 1990).
19. P. Salvador and E. Ramos-Cordoba, “APOST-3D,” University of Girona, Spain, 2013.
22. M. Garcia-Borràs, S. Osuna, M. Swart, J. M. Luis, and M. Solà, “Maximum aromaticity as a guiding principle for the most suitable hosting cages in endohedral metallofullerenes,” Angew. Chem. (published online).
AIMAll (Version 13.05.06), Todd A. Keith, TK Gristmill Software, Overland Park KS, USA, 2013
, see aim.tkgristmill.com
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A new, more flexible definition of fuzzy Voronoi cells is proposed as a computationally efficient alternative to Bader's Quantum Theory of Atoms in Molecules (QTAIM) partitioning of the physical space for large-scale routine calculations. The new fuzzy scheme provides atomic charges, delocalization indices, and molecular energy components very close to those obtained using QTAIM. The method is flexible enough to either ignore the presence of spurious non-nuclear attractors or to readily incorporate them by introducing additional fuzzy Voronoi cells.
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