Advanced Computing, Mathematics and Data
Research Highlights

September 2009

Free Web Portal Makes Finding and Sharing Basis Sets Faster, Easier

Article showcasing tool designated a "hot paper"

Results: Whether it is water or hydrogen storage materials, to understand their properties, researchers want to know how electrons behave. Describing the clouds of electrons around each atom requires complex quantum calculations that require so-called basis sets. Finding the latest and greatest basis sets was complicated, but is now far easier, thanks to the Basis Set Exchange (BSE), a Web portal built by scientists from Pacific Northwest National Laboratory for the Environmental Molecular Sciences Laboratory. The Web portal, which gets accessed about 20,000 times a month, allows researchers to search, browse, and retrieve a wide array of available basis sets, and to share basis sets.

A paper on the portal, published in the Journal of chemical information and modeling, was recently cited as a "hot paper" by Essential Science Indicators, a major scientific database.

Why it matters: The Basis Set Exchange makes it easier for chemists, biologists, and scientists of every stripe to find basis sets essential to their simulations. The BSE provides a publically accessible website for researchers to browse and download basis sets in a variety of formats. In addition, by enabling researchers to contribute new basis sets to the repository, the portal encourages sharing of data and knowledge with the scientific community.

Acknowledgments: The BSE was developed for the Environmental Molecular Sciences Laboratory, a national scientific user facility, to replace the original, ground breaking Basis Set Order Form, utilizing the software infrastructure developed as part of the Collaboratory for Multi-scale Chemical Science Project.  EMSL is funded by DOE's Office of Biological and Environmental Sciences.

Reference:  Schuchardt, KL, BT Didier, T Elsethagen, L Sun, V Gurumoorthi, J Chase, J  Li, and TL Windus, "Basis set exchange, a community database for computational sciences," Journal of Chemical Information and Modeling 47(3):1045-1052 April 2007.