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HiPart is a program to analyze the electronic structure of molecules with fuzzy-atom partitioning methods.
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molmod/hipart
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This repository is archived. For a more up-to-date implementation, see https://github.com/theochem/denspart ----------- 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 HiPart can be found on the CMM Software website: http://molmod.ugent.be/software/
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HiPart is a program to analyze the electronic structure of molecules with fuzzy-atom partitioning methods.
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