Construction of a data base for quantum chemical calcultions

Abstract

Quantum chemical calculation is one of the most powerful tools to investigate chemical phenomena. Although remarkable advances on hard and soft wear for the theoretical calculations has been progressing for last ten years, there still exist many problems to be solved for chemists, i.e., setting good environments for calculations and having good skills to deal with calculated results. Data Base on Results of Quantum Chemical Calculations (DBRQC) should be useful for chemists who cannot access environments for the theoretical calculations. We are now constructing a data base named DBRQC which include (1) key words of calculations (2) Cartesian coordinates of optimized structures, (3) descriptions of data using Molecule Description Languages such as Smiles, InChI (4) Mol files, (5) 2D structure of molecule, (6) output of the Gaussian03 program. The data base include 480 data, mainly results at the B3LYP/6-31G(d) level of theory. DBRQC can be accessed via Internet since PostgreSQL and a scripting language, php, are used to construct it. After searching data based on key words, Smiles or InChI, downloads of desired data are possible.