Assessment of density functional theory for iron(II) molecules across the spin-crossover transition

Journal of Chemical Physics

Volumn 137, Issue 12, 2012, Pages

  Droghetti, A ^a   Alfe D ^b,c   Sanvito, S ^a  

^a TRINITY COLLEGE DUBLIN   (Ireland)

^b LONDON CENTRE FOR NANOTECHNOLOGY   (United Kingdom)

^c UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONALS; DIFFUSION MONTE CARLO; ENERGY DIFFERENCES; EXCHANGE AND CORRELATION; EXCHANGE ENERGY; EXCHANGE-CORRELATION FUNCTIONALS; FUNCTIONALS; GASPHASE; GROUND STATE SPIN MULTIPLICITY; HARTREE-FOCK EXCHANGES; HYBRID FUNCTIONALS; LIGAND-FIELD; QUANTUM SYSTEM; SPIN STATE; SPIN-CROSSOVER TRANSITIONS; SPLITTINGS; TOTAL ENERGY;

GROUND STATE; IRON COMPOUNDS; MOLECULES; MONTE CARLO METHODS; QUANTUM CHEMISTRY; QUANTUM ELECTRONICS; QUANTUM OPTICS;

DENSITY FUNCTIONAL THEORY;

EID: 84866980755     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4752411     Document Type: Article

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