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2.3 KiB
2.3 KiB
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 💩 % 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
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
'''
For example, if you want to run a calculation on water using the cc-pvdz basis set:
QuAcK 💩 % python PyDuck.py -x water -b cc-pvdz ’’’