ADEM-DIOS : an SCF convergence algorithm for difficult cases
- Author
- SELLERS, H
Univ. Illinois, Beckman inst. advanced sci. technology, national cent. supercomputing applications, Urbana IL 61801, United States - Source
Chemical physics letters. 1991, Vol 180, Num 5, pp 461-465 ; ref : 11 ref
- CODEN
- CHPLBC
- ISSN
- 0009-2614
- Scientific domain
- General chemistry, physical chemistry; Atomic molecular physics; Condensed state physics
- Publisher
- Elsevier Science, Amsterdam
- Publication country
- Netherlands
- Document type
- Article
- Language
- English
- Keyword (fr)
- Agrégat atomique Agrégat moléculaire Agrégat métallique Algorithme Azote monoxyde Chimisorption Composé modèle Convergence Etude théorique Molécule diatomique Métal transition Méthode SCF Méthode itérative Méthode plus grande pente Or Molécule Palladium Molécule Sulfure organique Méthanesulfényle
- Keyword (en)
- Atomic cluster Molecular cluster Metal cluster Algorithm Nitrogen monoxide Chemisorption Model compound Convergence Theoretical study Diatomic molecule Transition metal SCF method Iterative method Steepest descent method Gold Molecules Palladium Molecules Organic sulfide
- Keyword (es)
- Agregado atómico Agregado molecular Agregado metálico Algoritmo Nitrógeno monóxido Adsorción química Compuesto modelo Convergencia Estudio teórico Molécula diatómica Metal transición Método SCF Método iterativo Método más grande inclinación Oro Molécula Paladio Molécula Sulfuro orgánico
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics / 001B30A Electronic structure of atoms, molecules and their ions: theory / 001B30A15 Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
- Discipline
- Atomic and molecular physics
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 5123166
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
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DOI
10.1016/0009-2614(91)85150-U 
https://dx.doi.org/10.1016/0009-2614(91)85150-U
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