Shielding constants and chemical shifts in DFT: Influence of optimized effective potential and coulomb-attenuation

Journal of Physical Chemistry A

Volumn 114, Issue 26, 2010, Pages 7179-7186

  Peach, Michael J G ^a,b   Kattirtzi, John A ^b   Teale, Andrew M ^c   Tozer, David J ^b  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

^b DURHAM UNIVERSITY   (United Kingdom)

^c UNIVERSITY OF OSLO   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; EXCHANGE-CORRELATION POTENTIAL; FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATIONS; MAGNETIC PARAMETERS; MAGNETIC RESPONSE; MAIN GROUP; MOLECULAR PROPERTIES; OPTIMIZED EFFECTIVE POTENTIAL; ORBITAL BASIS; SHIELDING CONSTANTS; TRANSITION METAL SYSTEM;

CHEMICAL SHIFT; METAL COMPLEXES; OPTIMIZATION; SHIELDING; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

METAL RECOVERY;

EID: 77954337048     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp102465x     Document Type: Article

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