QUALITY: A program to assess basis set quality

Published: 1 January 1998| Version 1 | DOI: 10.17632/drpbj4ktgm.1
J.A. Sordo


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)



Physical Chemistry, Molecular Physics, Computational Physics