From chemistry-request ^at^ www.ccl.net Wed Aug 12 13:18:11 1998 Received: from pnl.gov (relay.pnl.gov [130.20.128.34]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA05794 Wed, 12 Aug 1998 13:18:11 -0400 (EDT) From: d3e102 -8 at 8- emsl.pnl.gov Received: from odyssey.emsl.pnl.gov by pnl.gov (PMDF V5.1-10 #21283) with ESMTP id <01J0IGPV36RK922UVA -A_T- pnl.gov> for chemistry -A_T- www.ccl.net; Wed, 12 Aug 1998 10:17:47 PDT Received: from ames.emsl.pnl.gov (ames.emsl.pnl.gov [198.128.80.135]) by odyssey.emsl.pnl.gov (8.8.5/8.8.5) with ESMTP id KAA18269 for ; Wed, 12 Aug 1998 10:17:41 -0700 (PDT) Received: (from d3e102 |-at-| localhost) by ames.emsl.pnl.gov (8.8.5/8.8.5) id KAA05184 for chemistry |-at-| www.ccl.net; Wed, 12 Aug 1998 10:17:42 -0700 (PDT) Date: Wed, 12 Aug 1998 10:17:42 -0700 Subject: A Calculated Structures Database To: chemistry -x- at -x- www.ccl.net Message-id: <9808121017.ZM5182 -A_T- ames.emsl.pnl.gov> MIME-version: 1.0 X-Mailer: Z-Mail (3.2.0 06sep94) Content-type: text/plain; charset=us-ascii 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:d3e102&$at$&emsl.pnl.gov | Fax: (509)-375-6631