From d3e102@ames.pnl.gov Tue Jun 21 18:22:28 1994 Received: from pnlg.pnl.gov for d3e102@ames.pnl.gov by www.ccl.net (8.6.9/930601.1506) id RAA29348; Tue, 21 Jun 1994 17:32:14 -0400 From: Received: from ames.pnl.gov (130.20.182.71) by pnlg.pnl.gov; Tue, 21 Jun 94 14:28 PDT Received: by ames.pnl.gov (931110.SGI/890607.SGI) id AA01854; Tue, 21 Jun 94 14:28:45 -0700 Date: Tue, 21 Jun 94 14:28:45 -0700 Subject: Mosaic Basis Set Utility To: chemistry@ccl.net Message-id: <9406212128.AA01854@ames.pnl.gov> X-Envelope-to: chemistry@ccl.net Electronic Structure Practioners: This note is to announce the availability of a Gaussian basis set utility on the EMSL/MSRC Mosaic Home Page (http://www.emsl.pnl.gov:2080/). The Mosaic utility allows the user to extract one or more of the over 70 basis sets in the library in a format appropriate for a variety of quantum chemistry applications. Certain minor transformations of the basis sets are possible, which will make generally contracted basis sets perform better in codes which don't explicitly support them. New basis sets are being continually added. Users are requested to inform us of any problems, bugs or mistakes they discover. As part of the software development project which supports the new Environmental and Molecular Sciences Laboratory (EMSL) here in Richland, we have developed a Gaussian basis set library and various tools for extracting the data. Most of the tools have been prototyped under the Mac OS or on Unix systems under Motif, but are not ready for public distribution. While the functionality of the Mosaic interface is much less than these prototypes, it is available now. In the future the Extensible Computational Chemistry and the High Performance Computing Groups in the MSRC hope to provide a collection of software which addresses many of the needs of computational chemists. Finally, many people within the MSRC have provided assistance in this project. These include Thom Dunning, Kirk Peterson, Dave Woon, Rick Kendall and others who have contributed basis set files. David Feller Karen Schuchardt David Feller Molecular Science Research Center Battelle Pacific Northwest Labs Mail Stop K1-96 Battelle Blvd Richland, WA 99352