Localized Orbitals vs. Pseudopotential-Plane Waves Basis Sets: Performances and Accuracy for Molecular Magnetic Systems

Monatshefte fur Chemie

Volumn 134, Issue 2, 2003, Pages 317-326

  Massobrio, Carlo ^a   Ruiz, Eliseo ^b  

^a INSTITUT DE PHYSIQUE ET CHIMIE DES MATÉRIAUX DE STRASBOURG   (France)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

Density functional calculations; Magnetic properties; Molecular magnetism; Molecular modeling

Indexed keywords

COPPER ACETATE;

ARTICLE; CHEMICAL STRUCTURE; CORRELATION ANALYSIS; ENERGY TRANSFER; EXPERIMENT; GEOMETRY; MAGNET; MOLECULE; QUANTITATIVE ANALYSIS; SYNTHESIS; THEORY;

EID: 0345731132     PISSN: 00269247     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00706-002-0538-z     Document Type: Article

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