Subject: Mosaic Basis Set Utility

From: <[email-masked]>
Date: Tue, 21 Jun 94 14:28:45 -0700

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