New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community
Molecular Sciences Software Institute · Virginia Tech · +3 more institutions
Abstract
The Basis Set Exchange (BSE) has been a prominent fixture in the quantum chemistry community. First publicly available in 2007, it is recognized by both users and basis set creators as the de facto source for information related to basis sets. This popular resource has been rewritten, utilizing modern software design and best practices. The basis set data has been separated into a stand-alone library with an accessible API, and the Web site has been updated to use the current generation of web development libraries. The general layout and workflow of the Web site is preserved, while helpful features requested by the user community have been added. Overall, this design should increase adaptability and lend…
Citation impact
- FWCI
- 91.19
- Percentile
- 100%
- References
- 8
Authors
5- BPBenjamin P. PritchardCorresponding
Molecular Sciences Software Institute, Virginia Tech
- DADoaa Altarawy
Molecular Sciences Software Institute, Alexandria University, Virginia Tech
- BDBrett Didier
Pacific Northwest National Laboratory
- TGTara Gibson
Pacific Northwest National Laboratory
- TLTheresa L. Windus
Iowa State University, Molecular Sciences Software Institute, Virginia Tech
Topics & keywords
- Workflow
- Computer science
- Set (abstract data type)
- Resource (disambiguation)
- World Wide Web
- Adaptability
- Information exchange
- Software