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UHF natural orbitals for defining and starting MC-SCF calculations

Author
PULAY, P1 ; HAMILTON, T. P
[1] Univ. Arkansas, dep. chemistry, Fayetteville AR 72701, United States
Source

The Journal of chemical physics. 1988, Vol 88, Num 8, pp 4926-4933 ; ref : 30 ref

CODEN
JCPSA6
ISSN
0021-9606
Scientific domain
Atomic molecular physics; Condensed state physics; Polymers, paint and wood industries
Publisher
American Institute of Physics, Woodbury, NY
Publication country
United States
Document type
Article
Language
English
Keyword (fr)
Acétone Azote dioxyde dimère Azote monoxyde Composé minéral Convergence Cycloaddition dipolaire 1,3 Dissociation moléculaire Eau Etat transition Ethane Etude théorique Fluor Molécule Hydrogène Peroxyde Interaction configuration Longueur liaison Molécule diatomique Molécule petite Molécule triatomique Méthane Méthode CAS SCF Méthode MC SCF Orbitale naturelle Théorie Hartree Fock généralisée Théorie Hartree Fock sans contrainte Acétylène Ethylène Fulminique acide Ozone
Keyword (en)
Acetone Dinitrogen tetroxide Nitrogen monoxide Inorganic compound Convergence 1,3-Dipolar cycloaddition Molecular dissociation Water Transition state Ethane Theoretical study Fluorine Molecules Hydrogen Peroxides Configuration interaction Bond length Diatomic molecule Small molecule Triatomic molecule Methane CAS SCF method MC SCF method Natural orbital Generalized Hartree Fock theory Unrestricted Hartree Fock theory
Keyword (es)
Acetona Nitrógeno dióxido dimero Nitrógeno monóxido Compuesto inorgánico Convergencia 1,3-Dipolar cicloadición Disociación molecular Agua Estado transitorio Etano Estudio teórico Fluor Hidrógeno Interacción configuración Longitud enlace Molécula diatómica Molécula pequeña Molécula triatómica Metano Método CAS SCF Método MC SCF Orbital natural Teoría Hartree Fock generalizada Teoría Hartree Fock libre
Classification
Pascal
001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics / 001B30A Electronic structure of atoms, molecules and their ions: theory / 001B30A25 Electron correlation calculations for atoms and molecules

Discipline
Atomic and molecular physics
Origin
Inist-CNRS
Database
PASCAL
INIST identifier
7098201

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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