GitHub - molmod/hipart: HiPart is a program to analyze the electronic structure of molecules with fuzzy-atom partitioning methods.

This repository has been archived by the owner on Apr 14, 2023. It is now read-only.

molmod / hipart Public archive

Notifications You must be signed in to change notification settings
Fork 3
Star 2

HiPart is a program to analyze the electronic structure of molecules with fuzzy-atom partitioning methods.

GPL-3.0 license

2 stars 3 forks Branches Tags Activity

Star

Notifications

Branches Tags

Name		Name	Last commit message	Last commit date
Latest commit History 261 Commits
doc		doc
examples		examples
hipart		hipart
input		input
scripts		scripts
COPYING		COPYING
HEADER		HEADER
README		README
cleancode.sh		cleancode.sh
cleanfiles.sh		cleanfiles.sh
setup.py		setup.py
updateheaders.py		updateheaders.py
updatesite.sh		updatesite.sh

Repository files navigation

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/