Development of the Quantum Chemistry Literature Data Base System for Internet

量子化学文献数据库(QCLDB)是由我们的量子化学小组开发的，已经有二十多年的历史了。该数据库包含原子和分子电子波函数的从头算量子化学计算的文献参考。每年，QCLDB的网络版都与磁带一起在世界范围内广泛分发。然而，这些天，我们的大多数客户都渴望通过互联网使用QCLDB。事实上，在互联网上提供QCLDB有很多好处，本研究是我们为此目的进行的第一次尝试。我们设计了几个版本的主页，用户可以在上面进行QCLDB数据搜索。作为试验，WWW-QCLDB系统在冈崎计算科学研究中心和东京都大学计算机中心建立并向普通用户开放。我们的记录显示，在过去的三年里，WWW-QCLDB系统已经有超过3,000名访问者，进行了大约12000次登录和大约50000次数据搜索。我们已经研究了为QCLDB提供CD-ROM的可能性，特别是针对PC用户。我们关注的另一个问题是QCLDB的版权，如果我们为普通用户提供QCLDB，这个问题将变得重要。我们已经在WWW-QCLDB的检索部分测试了一个商业上可用的关系数据库系统，这样我们就可以处理一百万个数据。我们更新了名为QCHECK的数据检查系统，这样数据抽象员和审查员就可以在QCHECK主页上检查他们的数据，而无需直接登录到QCLDB服务器，从而使其免受外部用户的攻击。我们还在主页上为摘要和评审者提供了几本手册。我们每年以印刷品的形式在THEOCHEM上发表摘要的年度数据，并将新的数据添加到以前的数据中，当前数据总数为51432个，涵盖1980年至1999年。

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.