THE PROPAGATION OF BASIS SET ERROR AND GEOMETRY OPTIMIZATION IN AB INITIO CALCULATIONS. A STATISTICAL ANALYSIS OF THE SULFUR D-ORBITAL PROBLEM
- Author
- MEZEY PG; HAAS EC
UNIV. SASKATCHEWAN, DEP. CHEM. CHEM. ENG./SASKATOON S7N 0W0/CAN - Source
- J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1982; VOL. 77; NO 2; PP. 870-876; BIBL. 31 REF.
- Document type
- Article
- Language
- English
- Keyword (fr)
- ETUDE THEORIQUE METHODE AB INITIO DIMENSION BASE ORBITALE GAUSSIENNE METHODE SCF COMPOSE ORGANIQUE COMPOSE ALIPHATIQUE SATURE ETUDE STATISTIQUE CONFORMATION STRUCTURE ELECTRONIQUE SULFOXYDE METHYLE SULFOXYDE ORBITALE D FONCTION POLARISATION PHYSIQUE MOLECULAIRE PHYSIQUE ATOMIQUE
- Keyword (en)
- THEORETICAL STUDY AB INITIO METHOD BASIS SET SIZE GAUSSIAN ORBITAL SCF METHOD ORGANIC COMPOUNDS SATURATED ALIPHATIC COMPOUND STATISTICAL STUDY CONFORMATION ELECTRONIC STRUCTURE SULFOXIDE MOLECULAR PHYSICS ATOMIC PHYSICS
- Keyword (es)
- FISICA MOLECULAR FISICA ATOMICA
- Classification
- Discipline
- Atomic and molecular physics
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- PASCAL83X0046969
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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