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HiPart is a program to analyze the electronic structure of molecules with fuzzy-atom partitioning methods.
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HiPart is a program to analyze the electronic structure of molecules with fuzzy-atom partitioning methods. It now supports four schemes to define atomic partitions: the Becke scheme, The Hirshfeld scheme, the Iterative Hirshfeld scheme, and the Iterative Stockholder Analysis. Within each scheme the following quantities can be computed: atomic charges, atomic dipoles, quality of charges and dipoles with respect to the ESP, the atomic multipole expansion, net and overlap populations, bond orders and spin charges. More information about Zeobuilder can be found on the CMM Software website: http://molmod.ugent.be/software/ Zeobuilder is distributed as open source software under the conditions of the GPL license version 3. Read the file COPYING for more details, or visit http://www.gnu.org/licenses/