The Journal of Chemical Physics

QCManyBody: A flexible implementation of the many-body expansion

Lori A. Burns, C. David Sherrill, Benjamin P. Pritchard

Published Oct 15, 2024• 3 citations

Abstract

While the many-body expansion (MBE) and counterpoise treatments are commonly used to mitigate the high scaling of accurate ab initio methods, researchers may need to piece together tools and scripts if their primary chosen software does not support targeted features. To further modular software in quantum chemistry, the arbitrary-order, multiple-model-chemistry, counterpoise-enabled MBE implementation from Psi4 has been extracted into an independent, lightweight, and open-source Python module, QCManyBody, with new schema underpinning, application programming interface, and software integrations. The package caters to direct users by facilitating single-point and geometry optimization MBE calculations backed by popular quantum chemistry codes through the QCEngine runner and by defining a schema for requesting and reporting many-body computations. It also serves developers and integrators by providing minimal, composable, and extensible interfaces. The design and flexibility of QCManyBody are demonstrated via integrations with geomeTRIC, OptKing, Psi4, QCEngine, and the QCArchive project.

DOI: 10.1063/5.0231843

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