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QuAcK is a small electronic structure program written in `Fortran 90` and developed at the Laboratoire de Chimie et Physique Quantiques [LCPQ](https://www.lcpq.ups-tlse.fr) (Toulouse, France).
QuAcK is usually used for prototyping purposes and the successful ideas are usually implemented more efficiently in [Quantum Package](https://quantumpackage.github.io/qp2/). QuAcK is an excellent place to start for experienced PhD students or postdocs as the code is simple and written with a fairly well-known and straightforward language. For beginners, we suggest having a look at [qcmath](https://github.com/LCPQ/qcmath/), a [Mathematica](https://www.wolfram.com/mathematica/)-based program to help newcomers in quantum chemistry easily develop their ideas.
QuAcK is under continuous and active development, so it is very (very) likely to contain many bugs and errors. You have been warned.
QuAcK is under continuous and active development, so it is very (very) likely to contain many bugs and errors. QuAcK is a code for experts, which means that must know what you're doing and you have to make sure you're not doing anything silly (QuAcK may allow silly things to happen!). You have been warned.
# Installation guide
The QuAcK software can be downloaded on GitHub as a Git repository
@ -117,6 +117,9 @@ For example, if you want to run a calculation on water using the cc-pvdz basis s
QuAcK 💩 % python PyDuck.py -x water -b cc-pvdz
```
QuAcK runs calculations in its own directory which is quite unusual but it can be easily modified to run calculations elsewhere.
You just have to make sure that QuAcK reads/writes the integrals and molecular information at the right spot.
<img src="https://lcpq.github.io/PTEROSOR/img/ERC.png" width="200" />
QuAcK is supported by the [PTEROSOR](https://lcpq.github.io/PTEROSOR/) project that has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant agreement No. 863481).