Programs in Physics & Physical Chemistry
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Programs in Physics & Physical Chemistry |
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| PROGRAM SUMMARY | ||
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| 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 | ||
| 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. |
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