Статья

Basis Set Exchange: A Community Database for Computational Sciences

Karen SchuchardtPacific Northwest National Laboratory, Richland, Washington 99352, and Department of Chemistry, Iowa State University, Ames, Iowa 50010Brett DidierPacific Northwest National Laboratory, Richland, Washington 99352, and Department of Chemistry, Iowa State University, Ames, Iowa 50010Todd ElsethagenPacific Northwest National Laboratory, Richland, Washington 99352, and Department of Chemistry, Iowa State University, Ames, Iowa 50010Lisong SunPacific Northwest National Laboratory, Richland, Washington 99352, and Department of Chemistry, Iowa State University, Ames, Iowa 50010Vidhya GurumoorthiPacific Northwest National Laboratory, Richland, Washington 99352, and Department of Chemistry, Iowa State University, Ames, Iowa 50010Jared ChasePacific Northwest National Laboratory, Richland, Washington 99352, and Department of Chemistry, Iowa State University, Ames, Iowa 50010Jun Z. LiIowa State UniversityTheresa L. WindusPacific Northwest National Laboratory, Richland, Washington 99352, and Department of Chemistry, Iowa State University, Ames, Iowa 50010

2007en

ABI

Аннотация

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.

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Идентификаторы

DOI: 10.1021/ci600510j

Цитирования и источники

Цитирований: 15Использованных источников: 0

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