Subject: A Calculated Structures Database

From: [email-masked]
Date: Wed, 12 Aug 1998 10:17:42 -0700

A Computational Results Database

Earlier today (August 12), Gijs Schaftenaar from the Dutch CAOS/CAMM Center
asked whether there was any support for a "Calculated Structures Database"
among the subscribers to the CCL. Here at the Environmental Molecular
Sciences Laboratory we have had an on-going database project focused currently
on ab initio electronic structure results.  We are actively working on
making a first crude web-based interface available that would allow scientists
to access optimized geometries, total energies, vibrational frequencies and
relative energetics (e.g. dissociation energies or electron affinities) for
208 molecules and the first 4 periods of the periodic table. A literature
citation is associated with every result and the overwhelming majority of
results have at least one experimental value available for comparision.
Most of the popular Pople-style basis sets, plus the Huzinaga MINI and MIDI
and correlation consistent basis sets are represented.  In terms of levels
of theory, we have Hartree-Fock, MP2, MP3, MP4(SDTQ), CCSD, CCSD(T) and
various kinds of CI.

We have also developed a form that people could fill-in if they wish to submit
the results of thier own calculations.  But a "gatekeeper" would have final
say over whether externally contributed data made it into the database.

I've spoken about and written about this project several timess and feel that I
probably owe an explanation for the delay in getting it out.  It basically
boils down to a matter of resources.  We are in the proccess of loading total
energies and it is imperative that the numbers be correct.  That involves
a lot of manual checking, which translates into human time. Simply stated,
we won't make it available until we're convinced that the data is as
correct as it's humanly possible to make it.

After the release of the first version, which will have a limited number of
ways that a user can interrogate the database, we plan to make available a
second release with greatly enhanced flexibility and more types of
information.

This isn't meant to preclude any initiatives by the Dutch CAOS/CAMM Center.
The task of building a database of computational results is a very
daunting one.  There's lots for various groups to do.

When the EMSL Computational Results Database becomes available, I will post
a message to the CCL.

-- 

David Feller                                | Mail Stop K1-96
Environmental Molecular Sciences Laboratory | 906 Battelle Blvd
Battelle Pacific Northwest National Lab     | Richland, WA 99352
                                            | 
e-mail:[email-masked]                  | Fax: (509)-375-6631