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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.

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