An improved scheme for the calculation of NMR chemical shifts in periodic systems based on gauge including atomic orbitals and density functional theory

Canadian Journal of Chemistry

Volumn 89, Issue 9, 2011, Pages 1150-1161

  Skachkov, Dmitry ^a   Krykunov, Mykhaylo ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

Diamagnetic and paramagnetic shielding tensors; Periodic NMR calculations; Shielding current

Indexed keywords

ATOMIC ORBITAL; BASIS FUNCTIONS; BASIS SETS; COMPUTATIONAL TIME; EFFECTIVE CORE POTENTIAL; ELECTRONIC ENERGIES; EXTERNAL MAGNETIC FIELD; FINITE DIFFERENCE APPROACH; FIRST PRINCIPLES METHOD; GAUGE-INCLUDING ATOMIC ORBITALS; IMPROVED SCHEME; KOHN-SHAM ORBITALS; KOHN-SHAM POTENTIAL; NMR CHEMICAL SHIFTS; NMR SHIELDING; NUCLEAR MAGNETIC MOMENT; ORDERS OF MAGNITUDE; PARAMAGNETIC SHIELDING; PERIODIC NMR CALCULATIONS; SCALAR-RELATIVISTIC EFFECTS; SECOND DERIVATIVES; SHIELDING CURRENT; SHIELDING TENSORS; SUPER CELL; THREE DIMENSIONAL SYSTEMS;

ATOMS; GAGES; MAGNETIC FIELDS; MAGNETIC MOMENTS; NUCLEAR MAGNETIC RESONANCE; PARAMAGNETISM; QUANTUM CHEMISTRY; RATING; SHIELDING; TENSORS; THREE DIMENSIONAL;

DENSITY FUNCTIONAL THEORY;

EID: 80052430815     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/v11-050     Document Type: Article

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