Localized hybrid exchange-correlation potentials for kohn-Sham DFT calculations of NMR and EPR parameters

International Journal of Quantum Chemistry

Volumn 104, Issue 2 SPEC. ISS., 2005, Pages 261-271

  Arbuznikov, Alexei V ^a   Kaupp, Martin ^a  

^a UNIVERSITY OF WÜRZBURG   (Germany)

Author keywords

Density functional theory; Electronic g tensors; Hybrid functionals; Kohn Sham potential; Localized Hartree Fock method; Localized hybrid potentials; Nuclear shielding constants; Optimized effective potential

Indexed keywords

CARRIER CONCENTRATION; DERIVATIVES; KINETIC ENERGY; MAGNETIC PROPERTIES; MOLECULAR STRUCTURE; PARAMAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION; TRANSITION METALS;

DENSITY FUNCTIONAL THEORY; ELECTRONIC G-TENSORS; HYBRID FUNCTIONALS; KOHN-SHAM POTENTIAL; LOCALIZED HARTREE-FOCK METHOD; LOCALIZED HYBRID POTENTIALS; NUCLEAR SHIELDING CONSTANTS; OPTIMIZED EFFECTIVE POTENTIAL;

NUCLEAR MAGNETIC RESONANCE;

EID: 23044489303     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20513     Document Type: Conference Paper

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