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

Author:

Smith Daniel G. A.1ORCID,Lolinco Annabelle T.2ORCID,Glick Zachary L.3ORCID,Lee Jiyoung2ORCID,Alenaizan Asem3ORCID,Barnes Taylor A.1ORCID,Borca Carlos H.3ORCID,Di Remigio Roberto4ORCID,Dotson David L.5ORCID,Ehlert Sebastian6ORCID,Heide Alexander G.7ORCID,Herbst Michael F.8ORCID,Hermann Jan9ORCID,Hicks Colton B.1011ORCID,Horton Joshua T.12ORCID,Hurtado Adrian G.13ORCID,Kraus Peter14ORCID,Kruse Holger15ORCID,Lee Sebastian J. R.16ORCID,Misiewicz Jonathon P.7ORCID,Naden Levi N.1ORCID,Ramezanghorbani Farhad17ORCID,Scheurer Maximilian18ORCID,Schriber Jeffrey B.3ORCID,Simmonett Andrew C.19ORCID,Steinmetzer Johannes20ORCID,Wagner Jeffrey R.521ORCID,Ward Logan22ORCID,Welborn Matthew1,Altarawy Doaa123ORCID,Anwar Jamshed12ORCID,Chodera John D.24ORCID,Dreuw Andreas18ORCID,Kulik Heather J.25ORCID,Liu Fang25ORCID,Martínez Todd J.1011ORCID,Matthews Devin A.26ORCID,Schaefer Henry F.7ORCID,Šponer Jiří15ORCID,Turney Justin M.7ORCID,Wang Lee-Ping27ORCID,De Silva Nuwan2ORCID,King Rollin A.28ORCID,Stanton John F.29ORCID,Gordon Mark S.30ORCID,Windus Theresa L.30ORCID,Sherrill C. David3ORCID,Burns Lori A.3ORCID

Affiliation:

1. Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA

2. Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA

3. Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA

4. Department of Chemistry, Centre for Theoretical and Computational Chemistry, UiT, The Arctic University of Norway, N-9037 Tromsø, Norway

5. Open Force Field Initiative, University of Colorado Boulder, Boulder, Colorado 80309, USA

6. Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstraße 4, D-53115 Bonn, Germany

7. Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA

8. Applied and Computational Mathematics, RWTH Aachen University, Schinkelstr. 2, 52062 Aachen, Germany

9. FU Berlin, Department of Mathematics and Computer Science, 14195 Berlin, Germany

10. Department of Chemistry, Stanford University, Stanford, California 94305, USA

11. SLAC National Accelerator Laboratory, Stanford University, Menlo Park, California 94025, USA

12. Department of Chemistry, Lancaster University, Lancaster LA1 4YW, United Kingdom

13. Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794-5250, USA

14. School of Molecular and Life Sciences, Curtin University, GPO Box U1987, Perth 6845, WA, Australia

15. Institute of Biophysics of the Czech Academy of Sciences, Královopolská 135, 612 65 Brno, Czech Republic

16. California Institute of Technology, Pasadena, California 91125, USA

17. Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA

18. Interdisciplinary Center for Scientific Computing, Heidelberg University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany

19. Laboratory of Computational Biology, National Institutes of Health–National Heart, Lung and Blood Institute, Bethesda, Maryland 20892, USA

20. Institute of Physical Chemistry, Friedrich Schiller University Jena, Jena, Germany

21. Department of Pharmaceutical Sciences, University of California Irvine, Irvine, California 92697, USA

22. Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, USA

23. Department of Computer and Systems Engineering, Alexandria University, Alexandria 21544, Egypt

24. Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, USA

25. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA

26. The Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, USA

27. Department of Chemistry, University of California Davis, Davis, California 95616, USA

28. Department of Chemistry, Bethel University, St. Paul, Minnesota 55112, USA

29. Quantum Theory Project, The University of Florida, 2328 New Physics Building, Gainesville, Florida 32611-8435, USA

30. Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, USA

Funder

National Science Foundation

Basic Energy Sciences

U.S. Department of Energy

American Chemical Society Petroleum Research Fund

National Institutes of Health

European High-Performance Computing Joint Undertaking

Research Council of Norway

H2020 European Research Council

Office of Naval Research

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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