What is the price of open-source software?

Journal of Physical Chemistry Letters

Volumn 6, Issue 14, 2015, Pages 2751-2754

  Krylov, Anna I ^a   Herbert, John M ^b   Furche, Filipp ^c   Head Gordon, Martin ^d   Knowles, Peter J ^e   Lindh, Roland ^f   Manby, Frederick R ^g   Pulay, Peter ^h   Skylaris, Chris Kriton ⁱ   Werner, Hans Joachim ^j  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^b OHIO STATE UNIVERSITY   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

^d UNIVERSITY OF CALIFORNIA   (United States)

^e CARDIFF UNIVERSITY   (United Kingdom)

^f UPPSALA UNIVERSITY   (Sweden)

^g UNIVERSITY OF BRISTOL   (United Kingdom)

^h UNIVERSITY OF ARKANSAS   (United States)

ⁱ UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

^j UNIVERSITY OF STUTTGART   (Germany)

more..

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84937125555     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.5b01258     Document Type: Note

References (19)

1. National Science Foundation, "A Vision and Strategy for Softwarefor Science, Engineering, and Education: Cyberinfrastructure Frameworkfor the 21st Century" (http://www.nsf.gov/publications/pub-summ.jsp?ods-key=nsf12113); "Software Infrastructure for Sustained Innovation" (http://www.nsf.gov/funding/pgm-summ.jsp?pims-id=503489&org=NSF); and Department of Energy "Scientific Discovery through Advanced Computing" (http://science.energy.gov/ascr/research/scidac) (accessed April 2015).
2. Gezelter, J. D. Open Source and Open Data Should Be Standard Practices J. Phys. Chem. Lett. 2015, 6, 1168-1169
3. http://www.informationisbeautiful.net/visualizations/million-lines-of-code (accessed April 2015).
4. http://www.nobelprize.org/nobel-prizes/chemistry/laureates/1998 (accessed April 2015); http://www.nobelprize.org/nobel-prizes/chemistry/laureates/2013 (accessed April 2015).
5. Krylov, A. I.; Gill, P. M. W. Q-Chem: An Engine for Innovation Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2013, 3, 317-326
6. Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schütz, M. Molpro: A General-Purpose Quantum Chemistry Program Package Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2012, 2, 242-253
7. Furche, F.; Ahlrichs, R.; Hättig, C.; Klopper, W.; Sierka, M.; Weigend, F. Turbomole Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2014, 4, 91-100
8. Bochevarov, A. D.; Harder, E.; Hughes, T. F.; Greenwood, J. R.; Braden, D. A.; Philipp, D. M.; Rinaldo, D.; Halls, M. D.; Zhang, J.; Friesner, R. A. Jaguar: A High-Performance Quantum Chemistry Software Program with Strengths in Life and Materials Sciences Int. J. Quantum Chem. 2013, 113, 2110-2142
9. Aquilante, F.; De Vico, L.; Ferré, N.; Ghigo, G.; Malmqvist, P.-Å; Neogrády, P.; Pedersen, T. B.; Pitonak, M.; Reiher, M.; Roos, B. O.; Serrano-Andrés, L.; Urban, M.; Veryazov, V.; Lindh, R. MOLCAS 7: The Next Generation J. Comput. Chem. 2010, 31, 224-247
10. Baker, J.; Wolinski, K.; Malagoli, M.; Kinghorn, D.; Wolinski, P.; Magyarfalvi, G.; Saebo, S.; Janowski, T.; Pulay, P. Quantum Chemistry in Parallel with PQS J. Comput. Chem. 2009, 30, 317-335
11. Skylaris, C.-K.; Haynes, P. D.; Mostofi, A. A.; Payne, M. C. Introducing ONETEP: Linear-Scaling Density Functional Simulations on Parallel Computers J. Chem. Phys. 2005, 122, 084119:1-10
12. Boyd, D. B. Quantum Chemistry Program Exchange, Facilitator of Theoretical and Computational Chemistry in Pre-Internet History. Chapter 8 of Pioneers of Quantum Chemistry, ACS Symposium Series vol. 1122, pp 221-273 (2013).
13. See, for example, the Orca license. https://orcaforum.cec.mpg.de/license.html (accessed April 2015).
14. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A., Jr. The General Atomic and Molecular Electronic Structure System J. Comput. Chem. 1993, 14, 1347-1363
15. Valiev, M.; Bylaska, E. J.; Govind, N.; Kowalski, K.; Staatsma, T. P.; van Dam, H. J. J.; Wang, D.; Nieplocha, J.; Apra, E.; Windus, T. L.; de Jong, W. A. NWChem: A Comprehensive and Scalable Open-Source Solution for Large Scale Molecular Simulations Comput. Phys. Commun. 2010, 181, 1477-1489
16. Hutter, J.; Iannuzzi, M.; Schiffmann, F.; VandeVondele, J. CP2K: Atomistic Simulations of Condensed Matter Systems Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2014, 4, 15-25
17. See, for example, the GAMESS license: http://www.msg.ameslab.gov/gamess/License-Agreement.html (accessed April 2015).
18. http://www.gnu.org/licenses/gpl-3.0.en.html (accessed April 2015).
19. Shao, Y.; Gan, Z.; Epifanovsky, E.; Gilbert, A. T. B.; Wormit, M.; Kussmann, J.; Lange, A. W.; Behn, A.; Deng, J.; Feng, X. Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package Mol. Phys. 2015, 113, 184-215