Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

Date
2021-11-22
Authors
Gordon, Mark
Windus, Theresa
Lee, Jiyoung
De Silva, Nuwan
Gordon, Mark
Windus, Theresa L.
et al.
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AIP Publishing
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Research Projects
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Chemistry
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Ames Laboratory
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ChemistryAmes Laboratory
Abstract
Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single program. The Quantum Chemistry Common Driver and Databases (QCDB) project provides such capability through an application programming interface (API) that facilitates interoperability across multiple quantum chemistry software packages. In tandem with the Molecular Sciences Software Institute and their Quantum Chemistry Archive ecosystem, the unique functionalities of several CMS programs are integrated, including CFOUR, GAMESS, NWChem, OpenMM, Psi4, Qcore, TeraChem, and Turbomole, to provide common computational functions, i.e., energy, gradient, and Hessian computations as well as molecular properties such as atomic charges and vibrational frequency analysis. Both standard users and power users benefit from adopting these APIs as they lower the language barrier of input styles and enable a standard layout of variables and data. These designs allow end-to-end interoperable programming of complex computations and provide best practices options by default.
Comments
This article is published as Smith, Daniel GA, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor A. Barnes, Carlos H. Borca et al. "Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs." The Journal of Chemical Physics 155, no. 20 (2021): 204801. DOI: 10.1063/5.0059356 Copyright 2021 The Author(s). Posted with permission.
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Turbomole, Electronic correlation, Energy minimization, Application programming interface, Diatomic molecule, Computational chemistry
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