Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs
Name
204801_1_5.0059356.pdf
Description
Published version
Size
7.87 MB
Format
Adobe PDF
Checksum (MD5)
d11b508e3bf30ae303fde82c027e633f
Date Issued
November 22, 2021
Journal
The Journal of Chemical Physics
Publisher
AIP Publishing
Citation
Daniel G. A. Smith, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor A. Barnes, Carlos H. Borca, Roberto Di Remigio, David L. Dotson, Sebastian Ehlert, Alexander G. Heide, Michael F. Herbst, Jan Hermann, Colton B. Hicks, Joshua T. Horton, Adrian G. Hurtado, Peter Kraus, Holger Kruse, Sebastian J. R. Lee, Jonathon P. Misiewicz, Levi N. Naden, Farhad Ramezanghorbani, Maximilian Scheurer, Jeffrey B. Schriber, Andrew C. Simmonett, Johannes Steinmetzer, Jeffrey R. Wagner, Logan Ward, Matthew Welborn, Doaa Altarawy, Jamshed Anwar, John D. Chodera, Andreas Dreuw, Heather J. Kulik, Fang Liu, Todd J. Martínez, Devin A. Matthews, Henry F. Schaefer, Jiří Šponer, Justin M. Turney, Lee-Ping Wang, Nuwan De Silva, Rollin A. King, John F. Stanton, Mark S. Gordon, Theresa L. Windus, C. David Sherrill, Lori A. Burns; Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs. J. Chem. Phys. 28 November 2021.
Version
Final published version
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.
MIT Department
Massachusetts Institute of Technology. Department of Chemical Engineering
Terms of Use
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
Persistent DSpace Link
DOI of Published Version
10.1063/5.0059356
