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Journal of Chemical Information and Modeling· 2019Q1

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

Benjamin P. Pritchard, Doaa Altarawy, Brett Didier, Tara Gibson et al.

Short summary

The Basis Set Exchange (BSE), a key resource for quantum chemistry, has been completely rewritten with a modern architecture, accessible API, and updated website, preserving its core functionality while adding user-requested features.

AI-generated from the title and abstract; the full text is not read.

Key points

  • The Basis Set Exchange (BSE) has been rewritten using modern software design and best practices.
  • Basis set data is now a stand-alone library with an accessible API.
  • The website has been updated with current web development libraries and includes new user-requested features.
  • The core layout and workflow of the website are preserved.

AI-generated from the title and abstract; the full text is not read.

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.

The authors' abstract, as published at the source. Journal of Chemical Information and Modeling, 2019 · DOI ↗

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