QUALITY: A program to assess basis set quality

Abstract A program to analyze in detail the quality of basis sets is presented. The information provided by the application of a wide variety of (atomic and/or molecular) quality criteria is processed by using a methodology that allows one to determine the most appropriate quality test to select a basis set to compute a given (atomic or molecular) property. Fuzzy set theory is used to choose the most adequate basis set to compute simultaneously a set of properties. Title of program: QUALITY Catalogue Id: ADIN_v1_0 Nature of problem Given a number of basis sets and a set of (atomic or molecular) properties, the most appropriate basis set to compute all properties considered is selected by the program. Versions of this program held in the CPC repository in Mendeley Data ADIN_v1_0; QUALITY; 10.1016/S0010-4655(98)00063-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)摘要 本文介绍了一款可详细分析基组（basis set）质量的程序。本程序通过运用一套研究方法，对各类（原子及/或分子）质量判据所提供的信息进行处理，可确定最适配的质量测试方法，从而选取合适的基组以计算指定的（原子或分子）性质。此外，本程序还借助模糊集合论（Fuzzy set theory），可同时针对多组性质遴选最适配的基组。 程序名称：QUALITY 目录编号：ADIN_v1_0 问题描述 当给定若干基组与一组（原子或分子）性质时，本程序可从给定基组中选出最适配的基组，用于计算所有目标性质。 Mendeley数据平台CPC程序库收录的本程序版本 ADIN_v1_0; QUALITY; 10.1016/S0010-4655(98)00063-0 本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2018）。