Quantum Chemistry Common Driver and Databases (qcdb) and Quantum Chemistry Engine (qce ngine): Automation and Interoperability among Computational Chemistry Programs

Document Type

Article

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.

Department(s)

Chemistry

Publication Title

Journal of Chemical Physics

Volume

155

Issue

20

Publication Date

11-28-2021

DOI

10.1063/5.0059356

ISSN

00219606

E-ISSN

10897690

PubMed ID

34852489

Comments

The first ten authors and Bethel author, Rollin King, are listed in this record. See full list of authors at The Journal of Chemical Physics, 155(20), 204801–204801. https://doi.org/10.1063/5.0059356

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