Efficient calculation of electron paramagnetic resonance g-tensors by multireference configuration interaction sum-over-state expansions, using the atomic mean-field spin-orbit method

Journal of Chemical Physics

Volumn 118, Issue 21, 2003, Pages 9552-9562

  Brownridge, Scott ^a   Grein, Friedrich ^a   Tatchen, Jörg ^b   Kleinschmidt, Martin ^b   Marian, Christel M ^b  

^a UNIVERSITY OF NEW BRUNSWICK   (Canada)

^b HEINRICH HEINE UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; DIFFUSION; ELECTRON RESONANCE; FREE RADICALS; MOLECULAR DYNAMICS; PARAMAGNETIC RESONANCE; PERTURBATION TECHNIQUES; TRANSITION METAL COMPOUNDS;

ATOMIC MEAN FIELD SPIN ORBIT METHOD; DIFFUSE FUNCTIONS; ELECTRON PARAMAGNETIC RESONANCE TENSORS; SUM-OVER-STATE EXPANSIONS;

ATOMIC PHYSICS;

EID: 0038340991     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1569243     Document Type: Article

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