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Basis set exchange: A community database for computational sciences
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DOI：10.1021/ci600510j.png)
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Abstract
En 中文
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.
Keywords:
CALCULATING WAVE-FUNCTIONS
GAUSSIAN-BASIS SETS
MOLECULAR CALCULATIONS
CRYSTALS
ATOMS
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