Using fuzzy set theory to assess basis set quality

Authors
Sordo, JA
Citation
Ja. Sordo, Using fuzzy set theory to assess basis set quality, CHEM P LETT, 302(3-4), 1999, pp. 273-280
Citations number
28
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
302
Issue
3-4
Year of publication
1999
Pages
273 - 280
Database
ISI
SICI code
0009-2614(19990319)302:3-4<273:UFSTTA>2.0.ZU;2-B
Abstract
An algorithm, based on Zadeh's fuzzy set theory, to make an adequate basis set choice to compute simultaneously a number of molecular properties withi n Roothaan's algebraic approximation is presented. Its usefulness is illust rated by analyzing fuzzy set predictions and actual results from molecular calculations on NiH2, a system for which it has been recently shown that th e choice of an adequate basis set is important. (C) 1999 Elsevier Science B .V. All rights reserved.