Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

4-2007

Journal or Book Title

Journal of Chemical Information and Modeling

Volume

47

Issue

3

First Page

1045

Last Page

1052

DOI

10.1021/ci600510j

Abstract

Basis sets are some of the most important input data for computational models in the chemistry, materials, biology, and other science domains that utilize computational quantum mechanics methods. Providing a shared, Web-accessible environment where researchers can not only download basis sets in their required format but browse the data, contribute new basis sets, and ultimately curate and manage the data as a community will facilitate growth of this resource and encourage sharing both data and knowledge. We describe the Basis Set Exchange (BSE), a Web portal that provides advanced browsing and download capabilities, facilities for contributing basis set data, and an environment that incorporates tools to foster development and interaction of communities. The BSE leverages and enables continued development of the basis set library originally assembled at the Environmental Molecular Sciences Laboratory.

Comments

Reprinted (adapted) with permission from Journal of Chemical Information and Modeling 47 (2007): 1045, doi:10.1021/ci600510j.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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