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COMPARISON OF RHF, NDDO, AND MOM MOLECULAR ONE-ELECTRON EXPECTATION VALUES CALCULATED USING WEIGHTED AND UNWEIGHTED STO-NG(W) BASIS FUNCTIONS

Author
ZEISS GD; WHITEHEAD MA
MCGILL UNIV., DEP. CHEMISTRY/MONTREAL PQ H3A 2K6/CAN
Source
JOURNAL OF COMPUTATIONAL CHEMISTRY; ISSN 0192-8651; USA; DA. 1983; VOL. 4; NO 1; PP. 48-52; BIBL. 41 REF.
Document type
Article
Language
English
Keyword (fr)
ETUDE THEORIQUE DIMENSION BASE ORBITALE GAUSSIENNE PONDERATION THEORIE HARTREE FOCK AVEC CONTRAINTE METHODE NDDO ETUDE COMPARATIVE METHODE RECOUVREMENT MAXIMAL PROPRIETE ELECTRIQUE PROPRIETE MAGNETIQUE MOLECULE PHYSIQUE MOLECULAIRE PHYSIQUE ATOMIQUE
Keyword (en)
THEORETICAL STUDY BASIS SET SIZE GAUSSIAN ORBITAL WEIGHTING RESTRICTED HARTREE FOCK THEORY NDDO METHOD COMPARATIVE STUDY MAXIMUM OVERLAP METHOD ELECTRICAL PROPERTIES MAGNETIC PROPERTIES MOLECULES MOLECULAR PHYSICS ATOMIC PHYSICS
Keyword (es)
FISICA MOLECULAR FISICA ATOMICA
Classification
Pascal
001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics

Discipline
Atomic and molecular physics
Origin
Inist-CNRS
Database
PASCAL
INIST identifier
PASCAL83X0378479

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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