Methods for constructing Stewart atoms

Citation
Atb. Gilbert et al., Methods for constructing Stewart atoms, J MOL ST-TH, 500, 2000, pp. 363-374
Citations number
12
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
0166-1280 → ACNP
Volume
500
Year of publication
2000
Pages
363 - 374
Database
ISI
SICI code
0166-1280(20000403)500:<363:MFCSA>2.0.ZU;2-S
Abstract
We compare four methods for generating Stewart atoms, the spherically-symme tric nuclear-centred functions whose sum best fits a given electron density . We find that projecting a molecular density onto an atom-centred basis is a more subtle and difficult problem than is generally recognized and we co nclude that new approaches, based on integral equations, may be more satisf actory than traditional projection methods. (C) 2000 Elsevier Science B.V. All rights reserved.