A recipe for geometry optimization of diradicalar singlet states from broken-symmetry calculations

Journal of Physical Chemistry A

Volumn 116, Issue 31, 2012, Pages 8226-8237

  Malrieu, Jean Paul ^a   Trinquier, Georges ^a  

^a UNIVERSITÉ PAUL SABATIER   (France)

Author keywords

[No Author keywords available]

Indexed keywords

DIRADICALS; EQUILIBRIUM GEOMETRIES; GEOMETRY OPTIMIZATION; HARTREE-FOCK; OPTIMIZED GEOMETRIES; SINGLET STATE; TRIPLET STATE;

DENSITY FUNCTIONAL THEORY; MAGNETIC PROPERTIES;

GEOMETRY;

EID: 84864930936     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp303825x     Document Type: Article

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