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

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 Friedrich; 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. (Corresponding author)

Melville, NY : American Institute of Physics (2021)
Fachzeitschriftenartikel

In: The journal of chemical physics
Band: 155
Heft: 20
Seite(n)/Artikel-Nr.: 204801

Einrichtungen

• Fachgruppe Mathematik [110000]
• Lehr- und Forschungsgebiet Mathematik, insb. Computational Mathematics [115120]