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Update README.md
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@ -16,16 +16,21 @@ The QuAcK software can be downloaded on GitHub as a Git repository
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git clone https://github.com/pfloos/QuAcK.git
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git clone https://github.com/pfloos/QuAcK.git
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```
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```
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Then, one must define the variable `QUACK_ROOT` and install [PySCF](https://pyscf.org) using `pip`
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Then, one must define the variable `QUACK_ROOT`. For example,
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```
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export QUACK_ROOT=$HOME/Work/QuAcK
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```
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You must also install [PySCF](https://pyscf.org) (for example using `pip`)
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```
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```
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pip install pyscf
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pip install pyscf
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```
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```
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PySCF is used for the computation of one- and two-electron integrals.
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PySCF is used for the computation of one- and two-electron integrals (mainly).
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# Quick start
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# Quick start
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```
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```
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QuAcK 💩 % cd $QUACK_ROOT
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QuAcK 💩 % python3 PyDuck.py -h
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QuAcK 💩 % python3 PyDuck.py -h
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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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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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