QCManyBody Documentation
QCManyBody is a python package for running quantum chemistry manybody 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 manybody 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 core low-level 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.