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Manuscript Title: QUALITY: a program to assess basis set quality.
Authors: J.A. Sordo
Program title: QUALITY
Catalogue identifier: ADIN_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 113(1998)85
Programming language: Fortran.
Computer: CONVEX C-220.
Operating system: UNIX, AIX.
RAM: 2-3MK words
Keywords: Quality criteria, Basis set quality, Basis set choice, Roothaan-Hartree-Fock calculations.
Classification: 16.10.

Subprograms used:
Cat Id Title Reference
ACCE_v1_0 REDUCED LOCAL ENERGY FOR ATOMS CPC 32(1984)215

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.

Solution method:
Basis set quality is assessed and analyzed by means of a wide variety of quality criteria available in the literature [1-3] and by an algorithm that takes into account all the information provided by these tests [2], using fuzzy set theory. The program applies the quality tests selected in the input by the user to all (see below) basis sets considered and arranges them accordingly (a large collection of tests, including those based on information theory which render overall assessments of basis set quality, are available). The degree of agreement between different quality criteria is then computed. When an external property (i.e. an atomic or molecular property which is not computed by the program and whose values are provided from the input) is provided, the program selects the quality test that allows one to choose the most appropriate basis set to compute such a property. If calculations involving more than one property are planned, fuzzy set theory constitutes the adequate mathematical tool to make the choice. Sometimes the calculation of molecular properties becomes quite expensive because of basis set size; in that case, the program should be run for a reduced number of selected (not too extended) basis sets for which the cost of the molecular calculations is reasonable. The information from such a run allows one to select a quality test that can be applied to any basis set (since quality tests are mostly based on atomic properties their application is rather inexpensive) to analyze its suitability to carry out a given research project implicating ab initio calculations.

Running time:
The CPU time required depends upon the number and size of the basis sets considered and the number and nature of the quality criteria employed (for example, the energy gradient quality tests are considerably more expensive than the reduced local energy tests).

References:
[1] D. Feller, E.R. Davidson in Reviews in Computational Chemistry, eds. K.B. Lipkowitz, D.B. Boyd (VCH, NY, 1990). Chap. 1.
[2] T.L. Sordo, C. Barrientos, J.A. Sordo in Basis Sets in Computational Chemistry: Structure, Interactions and Reactivity, Part A, ed. S. Fraga (Elsevier, Amsterdam, 1992).
[3] T. Helgaker, P.R. Taylor in Modern Electronic Structure Theory, Part II, ed. D.R. Yarkoni (World Scientific, Singapore, 1995). Chap. 12.