quack/README.md

QuAcK: a software for emerging quantum electronic structure methods

Contributors: - Pierre-Francois Loos - Enzo Monino - Antoine Marie - Anthony Scemama

What is it?

Installation guide

The QuAcK software can be downloaded on GitHub as a Git repository

git clone https://github.com/pfloos/QuAcK.git

Then, one must define the variable QUACK_ROOT. For example,

export QUACK_ROOT=$HOME/Work/QuAcK

You must also install PySCF (for example using pip)

pip install pyscf

PySCF is used for the computation of one- and two-electron integrals (mainly).

Quick start

``` QuAcK 💩 % cd $QUACK_ROOT QuAcK 💩 % python3 PyDuck.py -h usage: PyDuck.py [-h] -b BASIS [–bohr] [-c CHARGE] [–cartesian] [-fc FROZEN_CORE] [-m MULTIPLICITY] [–working_dir WORKING_DIR] -x XYZ

This script is the main script of QuAcK, it is used to run the calculation. If $QUACK_ROOT is not set, $QUACK_ROOT is replaces by the current directory.

options: -h, –help show this help message and exit -b BASIS, –basis BASIS Name of the file containing the basis set in the $QUACK_ROOT/basis/ directory –bohr By default QuAcK assumes that the xyz files are in Angstrom. Add this argument if your xyz file is in Bohr. -c CHARGE, –charge CHARGE Total charge of the molecule. Specify negative charges with “m” instead of the minus sign, for example m1 instead of -1. Default is 0 –cartesian Add this option if you want to use cartesian basis functions. -fc FROZEN_CORE, –frozen_core FROZEN_CORE Freeze core MOs. Default is false -m MULTIPLICITY, –multiplicity MULTIPLICITY Number of unpaired electrons 2S. Default is 0 therefore singlet –working_dir WORKING_DIR Set a working directory to run the calculation. -x XYZ, –xyz XYZ Name of the file containing the nuclear coordinates in xyz format in the $QUACK_ROOT/mol/ directory without the .xyz extension ’’’