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

Published: 15 September 2005| Version 1 | DOI: 10.17632/pmh49vsk63.1
Bjørn K. Alsberg, Håvard Bjerke, Gunn M. Navestad, Per-Olof Åstrand


Abstract 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, ... Title of program: GaussDal Catalogue Id: ADVT_v1_0 Nature of problem Handling of large amounts of data from quantum chemistry computations. Versions of this program held in the CPC repository in Mendeley Data ADVT_v1_0; GaussDal; 10.1016/j.cpc.2005.04.008 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Information Retrieval, Computational Physics, Database