Optimization of augmentation functions for correlated calculations of spin-spin coupling constants and related properties

Journal of Chemical Physics

Volumn 129, Issue 6, 2008, Pages

  Benedikt, Udo ^a   Auer, Alexander A ^a   Jensen, Frank ^b  

^a CHEMNITZ UNIVERSITY OF TECHNOLOGY   (Germany)

^b AARHUS UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE COMPOUNDS; COST EFFECTIVENESS; MOLECULAR ORBITALS; OPTIMIZATION; SPIN DYNAMICS;

AB-INITIO METHODS; ABSOLUTE VALUES; BASIS SETS; BENCHMARK CALCULATIONS; COST EFFICIENCIES; COUPLED-CLUSTER CALCULATIONS; COUPLING CONSTANTS; DELTA-DISTRIBUTION; INDIRECT SPIN-SPIN COUPLING; MOLECULAR PROPERTIES; SPIN-SPIN COUPLING CONSTANTS; TEST CASES;

SET THEORY;

EID: 49749143042     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2962973     Document Type: Article

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