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

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)

摘要 本文提出一款名为GaussDal的开源软件系统，用于管理量子化学计算的结果。该系统可自动提取不同量子化学程序输出文件中的化学数据，并将其整合至关系型数据库（relational database）PostgreSQL中。用户可通过结构化查询语言（Structural Query Language，SQL）提取各类化学属性组合——如分子、轨道、热化学性质、基组等——并生成数据表以供后续数据分析……
程序名称：GaussDal
目录编号：ADVT_v1_0
问题描述 用于处理量子化学计算产生的海量数据。
Mendeley Data的CPC程序库中收录的该程序版本为ADVT_v1_0；GaussDal；DOI:10.1016/j.cpc.2005.04.008
本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2018）