Burns Lori A, Sherrill C David, Pritchard Benjamin P
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.
The Molecular Sciences Software Institute, Virginia Tech, Blacksburg, Virginia 24060, USA.
J Chem Phys. 2024 Oct 21;161(15). doi: 10.1063/5.0231843.
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.
虽然多体展开（MBE）和抵消处理通常用于减轻精确从头算方法的高标度问题，但如果研究人员最初选择的软件不支持目标功能，可能需要拼凑工具和脚本。为了进一步实现量子化学软件的模块化，Psi4中任意阶、多模型化学、支持抵消的MBE实现已被提取到一个独立、轻量级且开源的Python模块QCManyBody中，该模块具有新的架构基础、应用程序编程接口和软件集成。该软件包通过QCEngine运行器促进由流行量子化学代码支持的单点和几何优化MBE计算，并通过定义请求和报告多体计算的架构来满足直接用户的需求。它还通过提供最小化、可组合和可扩展的接口为开发人员和集成人员提供服务。通过与geomeTRIC、OptKing、Psi4、QCEngine和QCArchive项目的集成展示了QCManyBody的设计和灵活性。
