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

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 an...

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Veröffentlicht in:	The Journal of chemical physics 2021-11, Vol.155 (20), p.204801-204801
Hauptverfasser:	Smith, Daniel G. A., Lolinco, Annabelle T., Glick, Zachary L., Lee, Jiyoung, Alenaizan, Asem, Barnes, Taylor A., Borca, Carlos H., Di Remigio, Roberto, Dotson, David L., Ehlert, Sebastian, Heide, Alexander G., Herbst, Michael F., Hermann, Jan, Hicks, Colton B., Horton, Joshua T., Hurtado, Adrian G., Kraus, Peter, Kruse, Holger, Lee, Sebastian J. R., Misiewicz, Jonathon P., Naden, Levi N., Ramezanghorbani, Farhad, Scheurer, Maximilian, Schriber, Jeffrey B., Simmonett, Andrew C., Steinmetzer, Johannes, Wagner, Jeffrey R., Ward, Logan, Welborn, Matthew, Altarawy, Doaa, Anwar, Jamshed, Chodera, John D., Dreuw, Andreas, Kulik, Heather J., Liu, Fang, Martínez, Todd J., Matthews, Devin A., Schaefer, Henry F., Šponer, Jiří, Turney, Justin M., Wang, Lee-Ping, De Silva, Nuwan, King, Rollin A., Stanton, John F., Gordon, Mark S., Windus, Theresa L., Sherrill, C. David, Burns, Lori A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Application programming interface Best practice Computational chemistry Frequency analysis Interoperability Physics Quantum chemistry Software packages Vibrational spectra
Online-Zugang:	Volltext
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