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# What is it? # What is it?
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 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 in 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 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.
# Installation guide # Installation guide
The QuAcK software can be downloaded on GitHub as a Git repository The QuAcK software can be downloaded on GitHub as a Git repository
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# Quick start # Quick start
``` ```
QuAcK 💩 % cd $QUACK_ROOT ~ 💩 % cd $QUACK_ROOT
QuAcK 💩 % python PyDuck.py -h QuAcK 💩 % python PyDuck.py -h
usage: PyDuck.py [-h] -b BASIS [--bohr] [-c CHARGE] [--cartesian] [-fc FROZEN_CORE] [-m MULTIPLICITY] [--working_dir WORKING_DIR] -x XYZ usage: PyDuck.py [-h] -b BASIS [--bohr] [-c CHARGE] [--cartesian] [-fc FROZEN_CORE] [-m MULTIPLICITY] [--working_dir WORKING_DIR] -x XYZ
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``` ```
The two most important files are: The two most important files are:
- the file `$QUACK_ROOT/input/methods` that gathers the methods you want to use. - `$QUACK_ROOT/input/methods` that gathers the methods you want to use.
- the file `$QUACK_ROOT/input/options` that gathers the different options associated these methods. - `$QUACK_ROOT/input/options` that gathers the different options associated these methods.
These files look like this These files look like this
``` ```