QCManyBody is a python package for running quantum chemistry many-body expansions and interaction calculations in a package-independent way.
QCManyBody is available from PyPI and from conda-forge.
# Installation from PyPI
pip install qcmanybody
# Installation from conda-forge
conda install -c conda-forge qcmanybodyTo install the latest development version directly from GitHub, you can use the following command:
pip install git+https://github.com/MolSSI/QCManyBody.gitFull documentation is available at https://molssi.github.io/QCManyBody/
- Asem Alenaizan, @alenaizan, original Psi4 implementations of vmfc Hessians, multi-level, and embedded point charges
- Lori A. Burns, @loriab, ManyBody QCSchema and high-level interface
- Benjamin P. Pritchard, @bennybp, core interface and QCArchive integration
- Daniel G. A. Smith, @dgasmith, original Psi4 implementations of nocp, cp, and vmfc single-level e/g/H and distributed driver integration
The journal article reference describing QCManyBody is:
L. A. Burns, C. D. Sherrill, B. P. Pritchard, "QCManyBody: A Flexible Implementation of the Many-Body Expansion", J. Chem. Phys. 161(15) 152501 (2024).
An example of the core and high-level interfaces can be found in test_examples with directions in tests/README.
