Programs in Physics & Physical Chemistry
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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.|
|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.
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 , 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.
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).
|||D. Feller, E.R. Davidson in Reviews in Computational Chemistry, eds. K.B. Lipkowitz, D.B. Boyd (VCH, NY, 1990). Chap. 1.|
|||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).|
|||T. Helgaker, P.R. Taylor in Modern Electronic Structure Theory, Part II, ed. D.R. Yarkoni (World Scientific, Singapore, 1995). Chap. 12.|
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