期刊
JOURNAL OF CHEMICAL PHYSICS
卷 139, 期 7, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4818751
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资金
- Spanish MICINN [CTQ2011-23441/BQU]
- FEDER [UNGI08-4E-003]
- Generalitat de Catalunya [SGR528]
- Xarxa de Referencia en Quimica Teorica i Computacional
- Spanish FPU program [AP2008-01231]
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. (C) 2013 AIP Publishing LLC.
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