A hybrid data base: Quantum chemistry literature data base II-new concept and new methodology

Abstract

Quantum Chemistry Literature Data Base (QCLDB, http://qcldb2.ims.ac.jp) is a database of those papers published after 1978 which treat only ab initio calculations of atomic and molecular electronic structures. From about thirty core journals they are collected, surveyed, and given proper tags revealing the content and essence by theoretical and computational chemists. Those theoretical works even without reporting any computational results are also collected which are judged to have significant relevance to ab initio calculations, while no semiempirical calculations are included. QCLDB has been maintained by Quantum Chemistry Data Base Group (QCDBG). QCLDB provides information not only to chemists but also to both theoretical and experimental scientists, who want to know the state of the art theoretical aspects of chemical substances and materials. Although the last version, "QCLDB I," has been sustained and utilized steadily for almost a quarter century up to the end of 20th century, new circumstances related to the internet facility imposed re-construction of QCLDB I on QCDBG. A policy of the academic database of references has been established. The policy emphasizes that there should be a balance between data collection as research itself and utility for users. According to the policy, an unprecedented hybrid and highly academic database, QCLDB II, has been constructed and is open to all scientists via the work site. © 2010 The Chemical Society of Japan.