EMSL Environmental Molecular Sciences

This research was performed in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). Operation of the EMSL is funded by the Office of Biological and Environmental Research in the U.S. Department of Energy (DOE). PNNL is operated by Battelle Memorial Institute for the U.S. DOE under Contract DEAC06-76RLO 1830. This work was supported by the Division of Chemical Sciences in the Office of Basis Energy Sciences of the U.S. DOE. 

EDC EMSL EPA EPR endocrine disrupting chemical Environmental Molecular Sciences Laboratory Environmental Protection Agency electron paramagnetic resonance... 

Nowadays, sto-ng) basis sets have been proposed for most atoms of the elements of the Periodic Table. The William Wiley Environmental Molecular Sciences Laboratory maintains a basis set service at http //www.emsl.pnl.gov 2080/forms/basisform.htmU which database includes performance information for each basis set in comparisons with HFS atomic structure calculations. 

Commonly used Gaussian basis sets and literature references for them are available on the World Wide Web at the EMSL Gaussian Basis Set Order Form site (www. emsl.pnl.gov 2080/forms/basisform.html) at the Environmental Molecular Sciences Laboratory of the Pacific Northwest Laboratory. 

Most of the basis sets in use can be downloaded, in formats tailored to popular software packages, from the website http //www.emsl.pnl.gov/ forms/basisform.html. This valuable resource is maintained at the Environmental Molecular Sciences Laboratory (part of Pacific Northwest National Laboratory). 

The EMSL (the environmental molecular sciences laboratory) [463] library sup>-plies a wide selection of atomic basis sets optimized for molecules. This library allows extraction of Gaussian basis sets, and any related effective core potentials (the effective core potentials are considered in the next sections), from the Molecular Science Research Center s Basis Set Library. A user may request the basis set be formatted appropriately for a wide variety of popular molecular electronic-structure packages. In addition to the exponents and contraction coefficients that define the basis set, the user can obtain descriptive data that include the overall philosophy behind the basis literature citations, the angular momentmn composition of the basis and many other pieces of information. 

The available energy-consistent PPs and corresponding valence basis sets (see Section 6.4) for lanthanides and actinides are listed in Table 6.2 and are also compiled on the Cologne PP website [54] and partially on the Environmental Molecular Sciences Laboratory (EMSL)... 

Fourier Transform Ion Cyclotron Resonance (FTICR) mass spectrometers that are pioneering die study of proteins in cells (proteomics), and a state-of-the-art Molecular Sciences Conqmting Facility with a siqierconqiuter having a peak performance of 11 teraflops. More than a thousand scientists from outside PNNL use the EMSL fiicilities annually, many of them accessing its csqiabilities remotely, and many of them studying environmental problems. 

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