GaussDal: An open source database management system for quantum chemical computations

An open source software system called GaussDal for management of results from quantum chemical computations is presented. Chemical data contained in output files from different quantum chemical programs are automatically extracted and incorporated into a relational database (PostgreSQL). The Structural Query Language (SQL) is used to extract combinations of chemical properties (e.g., molecules, orbitals, thermo-chemical properties, basis sets etc.) into data tables for further data analysis, processing and visualization. This type of data management is particularly suited for projects involving a large number of molecules. In the current version of GaussDal, parsers for Gaussian and Dalton output files are supported, however future versions may also include parsers for other quantum chemical programs. For visualization and analysis of generated data tables from GaussDal we have used the locally developed open source software SciCraft.