What question did this study set out to answer?

To introduce and describe the Basis Set Exchange, an online community-driven platform for storing, converting, and curating basis sets used in computational quantum chemistry.

April 12, 2007Journal of Chemical Information and Modeling

Basis Set Exchange: A Community Database for Computational Sciences

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Authors

KSKaren SchuchardtPacific Northwest National Laboratory BDBrett DidierPacific Northwest National Laboratory TETodd ElsethagenPacific Northwest National Laboratory

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Implication

Database report demonstrates a web-based repository for sharing quantum mechanics basis sets, facilitating collaborative data curation across computational sciences.

Key Points

To introduce and describe the Basis Set Exchange, an online community-driven platform for storing, converting, and curating basis sets used in computational quantum chemistry.
Built a web-accessible infrastructure capable of distributing basis sets in multiple software-specific formats.
Integrated tools for searching, downloading, contributing, and collaboratively curating quantum mechanical basis sets.
Migrated and expanded the foundational basis set library developed at the Environmental Molecular Sciences Laboratory.
Delivered a centralized Web portal that provides automated format conversion and distribution of computational chemistry basis sets.
Enabled community-wide curation workflows to support the ongoing development, verification, and expansion of quantum modeling data.

Cite This Study

Schuchardt et al. (2007) studied this question.

synapsesocial.com/papers/69dbc70df7e0c66ced8363eb https://doi.org/10.1021/ci600510j

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Implication

Database report demonstrates a web-based repository for sharing quantum mechanics basis sets, facilitating collaborative data curation across computational sciences.

Basis Set Exchange: A Community Database for Computational Sciences

Discussion

Member takes

Implication

Key Points

Cite This Study

Basis Set Exchange: A Community Database for Computational Sciences

Discussion

Member takes

Implication

Key Points

Cite This Study

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