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[Licence| Download | New Version Template] advt_v1_0.tar.gz(7537 Kbytes)
Manuscript Title: GaussDal: An open source database management system for quantum chemical computations
Authors: Bjørn K. Alsberg, Havard Bjerke, Gunn M. Navestad, Per-Olof Astrand
Program title: GaussDal
Catalogue identifier: ADVT_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 171(2005)133
Programming language: Python.
Computer: Any.
Operating system: Linux.
RAM: 256 Mb
Word size: 32 or 64 bits
Keywords: Quantum chemistry, data management, structural query language (SQL), database.
PACS: 07.05.Kf.
Classification: 9.

Nature of problem:
Handling of large amounts of data from quantum chemistry computations.

Solution method:
Use of SQL based database and quantum chemistry software specific parsers.

Program is currently limited to Gaussian and Dalton output, but expandable to other formats. Generates subsets of multiple data tables from output files.