New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

• Published in: Journal of chemical information and modeling Vol. 59; no. 11; pp. 4814 - 4820
• Main Authors: Pritchard, Benjamin P, Altarawy, Doaa, Didier, Brett, Gibson, Tara D, Windus, Theresa L
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 25.11.2019
• Subjects: Computational chemistry; Exchanging; Organic chemistry; Quantum chemistry; Websites; Workflow
• ISSN: 1549-9596; 1549-960X; 1549-960X
• DOI: 10.1021/acs.jcim.9b00725

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 itself well into the future as a dependable resource for the computational chemistry community. This article will discuss the decision to rewrite the BSE, the new architecture and design, and the new features that have been added.