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Basis Set Exchange:  A Community Database for Computational Sciences

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Pacific Northwest National Laboratory, Richland, Washington 99352, and Department of Chemistry, Iowa State University, Ames, Iowa 50010
Cite this: J. Chem. Inf. Model. 2007, 47, 3, 1045–1052
Publication Date (Web):April 12, 2007
https://doi.org/10.1021/ci600510j
Copyright © 2007 American Chemical Society
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    Abstract

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    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.

    *

     Corresponding author e-mail:  [email protected].

    †

     Pacific Northwest National Laboratory.

    ‡

     Iowa State University.

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    The two primary XML Schema definition files, which enumerate acceptable representations of the basis set data, are (1) Gaussian basis set (including the special case of the DFT fitting basis sets30) and (2) ECP.31 This material is available free of charge via the Internet at http://pubs.acs.org.

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