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ifilot committed Sep 22, 2024
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# managlyph .abo files
*.abo
.vscode
17 changes: 14 additions & 3 deletions README.md
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Expand Up @@ -21,11 +21,20 @@ With PyQInt, the student can for example build their own Hartree-Fock routine.
Some common electronic structure routine, most notably the Hartree-Fock
algorithm, is also readily available.

> **Note**
> [!NOTE]
> Although PyQInt connects to a C++ backend, it is certainly not optimized for
> speed and might be (too) slow for anything outside of the calculation of the
> electronic structure of simple molecules.
> [!TIP]
> Interested in other **education** quantum chemical codes? Have a look at the packages below.
> * [PyDFT](https://github.com/ifilot/pydft) is a pure-Python density functional
> theory code, built on top of PyQInt.
> * [HFCXX](https://github.com/ifilot/hfcxx) is a full C++ code for performing
> Hartree-Fock calculations.
> * [DFTCXX](https://github.com/ifilot/dftcxx) is a full C++ code for performing
> Density Functional Theory Calculations.
## Documentation

PyQInt comes with detailed documentation and examples, which can be found
Expand All @@ -49,9 +58,11 @@ as well as the following geometric derivatives
- [x] Two-electron repulsion integral

PyQInt offers additional features such as
* Performing [restricted Hartree-Fock](https://en.wikipedia.org/wiki/Hartree%E2%80%93Fock_method)
* Performing [restricted
Hartree-Fock](https://en.wikipedia.org/wiki/Hartree%E2%80%93Fock_method)
calculations using [DIIS](https://en.wikipedia.org/wiki/DIIS)
* Calculation of [Crystal Orbital Hamilton Population](http://www.cohp.de/) coefficients
* Calculation of [Crystal Orbital Hamilton Population](http://www.cohp.de/)
coefficients
* Construction of localized orbitals using the [Boys-Foster
method](https://en.wikipedia.org/wiki/Localized_molecular_orbitals#Foster-Boys)
* Visualization of molecular orbitals
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