qcmanybody 0.6.0

QCManyBody

QCManyBody

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

Documentation

Full documentation is available at https://molssi.github.io/QCManyBody/

Authors

• 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

Citation

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).

Demonstration

An example of the core and high-level interfaces can be found in test_examples with directions in tests/README.