QCManyBody Documentation
QCManyBody is a python package for running quantum chemistry many-body expansions and interaction calculations in a package-independent way.
Installation
QCManyBody is available from PyPI and from conda-forge.
# Installation from PyPI
pip install qcmanybody
# Installation from conda-forge
conda install -c conda-forge qcmanybody
To install the latest development version directly from GitHub, you can use the following command:
pip install git+https://github.com/MolSSI/QCManyBody.git
Package Overview
The package has two main interfaces. The high-level interface allows for a comprehensive workflow, where the user provides complete information about the calculation, including the full specification (method, basis set, etc.) of the many-body calculation. This is designed to work with QCEngine or other packages that implement the QCSchema.
For more information, see High-level interface.
QCManyBody also has a low-level core interface that allows for more flexibility in how the calculations are run. This interface generally takes a molecule and an arbitrary definition of quantum chemistry specifications, and expects the user to run them themselves.
For more information, see Core interface.