Calculating electron paramagnetic resonance g -matrices for triplet state molecules from multireference spin-orbit configuration interaction wave functions

Journal of Chemical Physics

Volumn 130, Issue 15, 2009, Pages

  Tatchen, Jörg ^a,b   Kleinschmidt, Martin ^a   Marian, Christel M ^a  

^a HEINRICH HEINE UNIVERSITY   (Germany)

^b WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO; BASIS SETS; COMPUTATIONAL COSTS; CONFIGURATION INTERACTIONS; CONVERGENCE CHARACTERISTICS; CROSS TERMS; DENSITY FUNCTIONAL; DIATOMICS; ELECTRON MAGNETIC MOMENTS; ELECTRON PARAMAGNETIC RESONANCES; EXPERIMENTAL VALUES; FIRST ORDERS; G-VALUES; MAIN GROUPS; MATRIX REPRESENTATIONS; MATRIXES; MULTI REFERENCES; PERTURBATION THEORIES; PROJECTION TECHNIQUES; RAYLEIGH; RELATIVISTIC MASS; SPIN ORBITS; TEST APPLICATIONS; TRIANGULAR MATRICES; TRIPLET STATE; TRIPLET-STATE DICATION; VARIATIONAL APPROACHES;

ELECTRON RESONANCE; ELECTRON SPIN RESONANCE SPECTROSCOPY; MAGNETIC MOMENTS; METHOD OF MOMENTS; ORBITS; PARAMAGNETIC MATERIALS; PARAMAGNETIC RESONANCE; PARAMAGNETISM; PERTURBATION TECHNIQUES; VARIATIONAL TECHNIQUES; WAVE FUNCTIONS;

SPIN DYNAMICS;

EID: 65449129699     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3115965     Document Type: Article

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