Is there a need for a Calculated Structures Database ?

 A Calculated Structures Database.
 Not more than perhaps a decade ago, Computational Chemistry used to be the
 realm of Quantum Chemists with access to a supercomputer. Computer resources
 usually restricted calculations to small molecules. Nowadays this situation
 has changed drastically. With the continuous speedup of computer hardware,
 calculations on chemically interesting systems have become tractable to the
 bench chemist and the study of short lived intermediates and transition
 states, often inaccessible to experiment, have become common practice.
 The Computational Chemistry community has steadily grown and broadened
 and does no longer exist of pure specialists only. The Computational
 Chemistry List (CCL; URL:, a Web
 site and an e-mail exploder which allows computational chemistry researchers
 from around the world to exchange information and experiences is an important
 commucation channel.
 With so many structures being calculated, the need for a (comprehensive)
 database of calculated structures has been voiced a number of times on the
 Computational Chemistry List. The Carnegie-Mellon Quantum Chemistry Archive,
 created by Prof. Pople's group for users of the Gaussian package, has been
 an attempt to set up such a database. However, for a number of reasons this
 database has never been very successful. Gaussian users could (can) contribute
 to this database by sending a routinely created archive file by surface
 mail to the curators of the database, the Chemistry Publishing Unit of
 Carnegie-Mellon University. Access to the database can only be obtained by
 purchasing it together with its dedicated software. But for a database to
 be successful, ease of contributing to it and ease of data retrieval are
 determing factors.
 The CAOS/CAMM Center, the Dutch national academic Center for the
 Application of Information Technology in Chemistry, is exploring the
 possibility to create, curate and maintain a comprehensive archive of
 calculated structures at both the ab-initio and semi-empirical level with
 emphasis on co-ordinate data. Contributions to this database should be
 submitable via e-mail and/or the World Wide Web. We intend to automate
 submission by incorporating a submission form into our popular quantum
 chemistry visualisation tool MOLDEN, which interfaces not only to Gaussian
 but to a range of other Ab Initio and semi-empirical codes. MOLDEN currently
 has a distribution of over 800 copies world wide and is freely available to
 academic researchers making (coordinate) data contibution an easy task.
 Access to the database will be given via the World Wide Web and added value
 is intended by linking it to other chemically oriented databases, in
 particular to the Quantum Chemistry Literature Database (QCLDB).
 The Gaussian archive file format might serve as a starting point for the
 definition of a new and richer format which would include semi-empirical
 calculations and links to literature and other chemical databases. Because
 the Center maintains the MOLDEN software, adaptions to deal with a new
 data format can easily be implemented and distributed.
 With this message we try to measure the potential (mental) support for
 such an initiative and to determine the willingness among computational
 chemists to contribute data to the intended database of calculated structures.
 This will help us to determine if the allocation of computational and
 human resources to this effort can meet with sufficient enthousiasm to
 start. For the database to reach the critical mass needed to become a
 successful operation, in addition to the processing of existing data sources,
 the active contribution of data from many private sources is necessary.
 Therefor your answer to the following questions is very much appreciated.
 1. Do you think that the proposed initiative is advisable and/or needed ?
 2. Would you be willing to contribute data to the proposed database, using
    either a MOLDEN form or a WEB based form?
 Your answers are welcomed at the e-mail addresses: (Gijs Schaftenaar, Computational Chemist and MOLDEN
                     author CAOS/CAMM Center.)
 or (Jan Noordik, Director CAOS/CAMM Center)
                    CAOS/CAMM Center        Phone:  +31(0)24-3653386
                    University of Nijmegen          +31(0)24-3653391(secr.)
                    Toernooiveld 1          Fax:    +31(0)24-3652977
                    6525 ED Nijmegen        e-mail:
                    The Netherlands         URL:
 The CAOS/CAMM Center is the Dutch Academic Facility for the Application of
 Information Technology in:
                           Organic Chemistry:                        CAOS
          Computational Chemistry, Molecular Modeling, 3D Databases: CAMM
                           Bioinformatics:                           CAMMSA
              It is also the Dutch National Node in EMBnet and GDB.