This package incorporates the current method of LDDRF as a "easy to use" object, that makes heavy use of the pyscf package for SCF calculations. The package is in active development, so expect massive bugs, errors and even completely wrong results. Check everything, before publishing any results.
In order to use this package it has to be installed via the pip package manager:
git clone https://gitlab.informatik.uni-halle.de/ag-sebastiani/lddrf
cd lddrf
pip install -e ./This should also install all neccessary dependencies.
After installation you can have a look at the BasicExample.ipynb to get started.
It is also highly recommended to look into the pyscf documentation and find out how to use pyscf's Mole objects.
[https://pyscf.org/index.html]