Development of the Quantum Chemistry Literature Data Base System for Internet

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Quantum Chemistry Literature Data Base (QCLDB) has been developed by our quantum chemistry group for more than two decades. This data base contains literature references for ab initio quantum chemistry calculations of atomic and molecular electronic wavefunctions. Each year, on-line version of QCLDB was distributed with a magnetic tape world widely. These days, however, most of our customers are anxious to use QCLDB via Internet. There are actually many advantages in serving QCLDB on Internet and this research is our first attempt for this purpose.1. We have designed several versions of homepages on which a user can make QCLDB data search. As a trial, the WWW-QCLDB system was set up and opened for general users at Research Center for Computational Science, Okazaki and also at Computer Center at Tokyo Metropolitan University. Our record shows that in last three years, the WWW-QCLDB system has had more than 3000 visitors who made about 12000 logins and about 50000 data searches.2. We have investigated the possibility of serving QCLDB with CD-ROM especially for PC users. Another problem we have concerned was the copyright of QCLDB, which would become significant if we serve QCLDB for general users.3. We have tested a commercially available relational data base system in the retrieval part of WWW-QCLDB so that we could handle a million of data.4. We have renewed the data check system, called QCHECK, in such a way that data abstractors and reviewers can check their data on the QCHECK homepage without a direct login to a QCLDB server therefore giving its security against outside users. We have also provided several manuals on the homepage for abstractors and reviewers.5. Each year, we published the abstracted annual data in THEOCHEM in printed form and added the new data to the previous ones, the total number of current data being 51432 covering from 1980 to 1999.