Subject: A Computational Results Database

From: [email-masked]
Date: Wed, 16 Dec 1998 20:34:31 -0800

A database of ab initio electronic structure calculations is available
at URL: http://www.emsl.pnl.gov:2080/proj/crdb/.
Please feel free to try it and let me know what your impressions are.

This database currently contains over 30,000 pieces of information from
calculations performed with small to very large basis sets, using everything
>from simple Hartree-Fock theory to full CI. At the moment, we have data on
211 molecules and 41 atoms. New entries are being added at the rate of
approximately 5000 per year.

The types of information include:
o Optimized Structures (Selected Internals and Cartesians)
o SMILES, IUPAC and CAS Indices
o Electronic Configuration
o Harmonic Frequencies
o Relative Energetics (Dissociation Energies, etc.)
o Total Energies (at Optimized or Expt. Geometries)
o Literature Citations
o Experimental values.

The current implementation is somewhat limited in the flexibility of the
searches that can be performed.  However, we hope to be able to release
another version of the interface sometime next year that will permit
greater freedom in the way one searches and more types of information.

There are many areas in which the database could be expanded. Perhaps the
most obvious is the lack of density functional results.  We would like to
create a web page to allow people to submit the results of their published
work in a semi-automated manner.

Approximately 5200 entries corresponding to calculations with the
aug-cc-pVQZ, aug-cc-pV5Z and aug-cc-pV6Z basis sets have been locked out of
this initial release of the database until papers related to these results
are accepted for publication.  We anticipate that the excluded results will
be made available sometime in late January.

I personally want to thank Ms. Karen Schuchardt for implementing the web
interface.  I would also like to thank the following people for contributing
the results of their work: Drs. Thom Dunning, Jr., Dave Dixon, Kirk Peterson,
Dave Woon, Ricky Kendall and Sotiris Xantheas.

I've benefitted from numerous conversations with Drs. Thom Dunning, Jr.
and Michel Dupuis.

Any mistakes you find (and you WILL find some) are almost certainly mine.

Dave

-- 

David Feller                                | Mail Stop K1-96
Environmental Molecular Sciences Laboratory | Box 999
Battelle Pacific Northwest National Lab     | Richland, WA 99352
                                            | 
e-mail:[email-masked]                  | Fax: (509)-375-6631