The DOI matches its Crossref record; 7 of the 7 references it cites were found in a registry or an index.
New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community
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 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.
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Cites
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
Valiev, M., Bylaska, E. J., Govind, N., Kowalski, K., Straatsma, T. P., Van Dam, H. J. J., Wang, D., Nieplocha, J., Apra, E., Windus, T. L., et al. (2010) · Computer Physics Communications · doi:10.1016/j.cpc.2010.04.018 · Cited by 5,779
Self-citationBasis Set Exchange: A Community Database for Computational Sciences
Schuchardt, K. L., Didier, B. T., Elsethagen, T., Sun, L., Gurumoorthi, V., Chase, J., Li, J., & Windus, T. L. (2007) · Journal of Chemical Information and Modeling · doi:10.1021/ci600510j · Cited by 3,163
Self-citationThe role of databases in support of computational chemistry calculations
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Self-citationKrylov, A. I., Windus, T. L., Barnes, T., Marin‐Rimoldi, E., Nash, J. A., Pritchard, B. P., Smith, D. G. A., Altarawy, D., Saxe, P. W., Clementi, C., et al. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5052551 · Cited by 100
Self-citationRe-integrating the research record
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A Collaborative Informatics Infrastructure for Multi-Scale Science
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Zhang, S., Li, Y., Sun, S., Liu, L., Mu, X., Liu, S., Jiao, M., Chen, X., Chen, K., Ma, H., et al. (2022) · Nature Communications · doi:10.1038/s41467-022-32411-z · Cited by 280
Parker, B. A., Knappe, D. R. U., Titaley, I. A., Wanzek, T. A., & Field, J. A. (2022) · Environmental Science & Technology · doi:10.1021/acs.est.1c08345 · Cited by 32
Blum, V., Asahi, R., Autschbach, J., Bannwarth, C., Bihlmayer, G., Blügel, S., Burns, L. A., Crawford, T. D., Dawson, W., de Jong, W. A., et al. (2024) · Electronic Structure · doi:10.1088/2516-1075/ad48ec · Cited by 24
Self-citationLiu, B., Sun, H., Tang, X., & Su, X. (2025) · Ecotoxicology and Environmental Safety · doi:10.1016/j.ecoenv.2025.118091 · Cited by 10
Metadata
- Authors
- Pritchard, B. P., Altarawy, D., Didier, B., Gibson, T. D., & Windus, T. L.
- Venue
- Journal of Chemical Information and Modeling
- Publisher
- American Chemical Society (ACS)
- Published
- 2019-10-10
- Volume
- 59
- Issue
- 11
- Pages
- 4814-4820
- ISSN
- 1549-9596 (ISSN-L)
- 1549-960X
- OpenAlex
- W2979795026
- Cited by
- 2,316
- References
- 7
- FWCI
- 95.11
- Type
- journal article
- Language
- en
- Open access
- closed
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- Pritchard, B. P., Altarawy, D., Didier, B., Gibson, T. D., & Windus, T. L. (2019). New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community. Journal of Chemical Information and Modeling. https://doi.org/10.1021/acs.jcim.9b00725
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