Valence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations

Theoretical Chemistry Accounts

Volumn 113, Issue 4, 2005, Pages 212-224

  Yang, J ^a   Dolg, M ^a  

^a UNIVERSITY OF COLOGNE   (Germany)

Author keywords

Ab initio calculation; Cohesive energy; Crystal orbital; Lanthanide sesquioxide; Pseudopotential; Valence basis set

Indexed keywords

ALUMINUM DERIVATIVE; CERIUM; LANTHANIDE; NEODYMIUM; OXYGEN; PRASEODYMIUM COMPLEX; PROMETHIUM;

AB INITIO CALCULATION; ARTICLE; ATOM; CALCULATION; CALIBRATION; CORRELATION ANALYSIS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENERGY; NORMAL DISTRIBUTION; SATISFACTION;

EID: 18744392526     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-005-0629-0     Document Type: Article

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