Development of New Quantum Chemistry Literature Database System

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Quantum Chemistry database (hereafter called QCLDB) is a database of those literatures treating ab initio calculations of atomic and molecular electronic structures published to journals and has been utilized by many researches of whole world. Purpose of this project is to construct new QCLB system (hereafter called QCLDB II) in order to continue to supply it to general users as very quality database. We reexamine the whole QCLDB system. As result of it, we modify the policy of data collection and the format of database. New compound name field is added. Furthermore key code input style of many items is abolished and the more flexible input, namely keyword style, is introduced. By such improvements, we can describe, more precisely and easily, the content and essence of literatures and large molecules such as proteins and surfaces of solids can be treated. With those changes of formats of the database, we develop new data check programs for collecting data and making corrections of them by collectors and proofreaders. Those programs are used for creating database of year 2001 and 2002. For on-line, search of the database, WWW-QCLDB system is set up and opened for general users as QCLDBII at Research Center for Computational Science, Okazaki. It contains the latest database in contrast to the previous database. For opening the database to the public, we designed the new search system. The old QCLDB and QCLDBII formats can be treated by the single system and registration of user accounts and search process can be automatically done. We are planning to record statistics of access and users for improvements of the systems further. Beside to the WWW version, we also publish the database at every year separately to Journal, THEOCHEM, Elsevier. We hold meeting for collectors and proofreaders at every year in order to introduce QCLDBII and explain our policy of data collections.