Sum-over-states based multireference ab initio calculation of EPR spin hamiltonian parameters for transition metal complexes. A case study

Magnetic Resonance in Chemistry

Volumn 42, Issue SPL.ISS.1, 2004, Pages

  Neese, Frank ^a  

^a MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

Author keywords

EPR; Spin hamiltonian parameters; Sum over states model; Transition metal complexes

Indexed keywords

CHEMICAL BONDS; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; ELECTRON SPIN RESONANCE SPECTROSCOPY; HAMILTONIANS; LIGANDS; METAL COMPLEXES; TENSORS; TRANSITION METALS;

DENSITY-FUNCTIONAL-THEORY; G TENSORS; HYPERFINE COUPLING; ISOTROPICS; MULTI REFERENCE CONFIGURATION INTERACTIONS; SPIN HAMILTONIAN PARAMETERS; STATE BASED; SUM OVER STATE; SUM-OVER-STATES MODELS; TRANSITION-METAL COMPLEX;

PARAMAGNETIC RESONANCE;

EID: 17744367178     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.1456     Document Type: Review

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