GaussDal: An open source database management system for quantum chemical computations
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https://data.mendeley.com/datasets/pmh49vsk63
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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)
创建时间：
2019-11-11
