Warning

HiPart is now deprecated but will remain available. All our new developments will implemented in Horton and we encourage everyone to switch to the new code.

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 [Becke1988], The Hirshfeld scheme [Hirshfeld1977], the Iterative Hirshfeld scheme [Bultinck2007], and the Iterative Stockholder Analysis [Lillestolen2008].

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, spin charges, atomic overlap matrices in the orbital basis and in the basis of contracted Gaussians.

HiPart is developed at the Center for Molecular Modeling since October 2008 by Toon Verstraelen. It was originally conceived as an autodidactic project to get familiar with fuzzy atom partitioning in general, and it was used to generate Iterative Hirshfeld charges for a benchmark study of the EEM and SQE model. [Verstraelen2009]. Over two years, the program evolved into a more efficient and more user-friendly toolkit. As of August 2010 HiPart is publicly available as Open Source software.

HiPart is open source software distributed under the conditions of the GPL v3 license.

If you use HiPart for your research or for the preparation of publications, please cite HiPart as follows: “T. Verstraelen, HiPart Program, http://molmod.ugent.be/software“

- 1. Installation
- 2. If you encounter a problem
- 3. How to cite HiPart
- 4. Theoretical background
- 4.1. Fuzzy atom partitioning
- 4.2. Atomic properties derived from the density
- 4.3. Atomic properties derived from the spin density
- 4.4. Atomic overlap matrices (in the basis of contracted Gaussians)
- 4.5. Atomic properties derived from the density matrix
- 4.6. Atomic overlap matrices (in the basis of the orbitals)
- 4.7. Electrostatic Potential (ESP) Fitting

- 5. Using HiPart

The library reference is automatically generated from the source code. As the docstrings in the source code get more and more complete, this part will become more and more useful.

`hipart`— Fuzzy atom partitioning`hipart.context`— Contexts instead of global variables`hipart.schemes`— Partitioning schemes and derived quantities`hipart.wavefn`— Electronic structure representation`hipart.atoms`and`hipart.atomdb`— Atomic databases`hipart.fit`— ESP cost functions`hipart.grids`— Numerical integration grids`hipart.lebedev_laikov`— Lebedev Laikov angular grid data`hipart.spline`— Cubic spline interpolation`hipart.io`— IO for Hipart file formats`hipart.opts`— Command line parsion for`hi-*.py`scripts`hipart.log`— Screen output`hipart.work`— Control temporary work files

`hipart.gint`— (Towards a) Gaussian integrals library