Calculation of zero-field splitting parameters: Comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach

Journal of Chemical Physics

Volumn 125, Issue 5, 2006, Pages

  Reviakine, Roman ^a   Arbuznikov, Alexei V ^a   Tremblay, Jean Christophe ^b   Remenyi, Christian ^c   Malkina, Olga L ^c   Malkin, Vladimir G ^c   Kaupp, Martin ^c  

^a UNIVERSITY OF WÜRZBURG   (Germany)

^b UNIVERSITÉ DE MONTRÉAL   (Canada)

^c INSTITUTE OF CHEMISTRY   (Slovakia)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTATIONAL COMPLEXITY; CORRELATION METHODS; MOLECULAR DYNAMICS; PARAMETER ESTIMATION; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

ELECTRON DOUGLAS-KROLL-HESS ANSATZ; QUANTUM CHEMISTRY; WAVE FUNCTION; ZERO-FIELD SPLITTING PARAMETERS;

NONLINEAR EQUATIONS;

EID: 33746931183     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2227382     Document Type: Article

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