Nuclei-selected NMR shielding calculations: A sublinear-scaling quantum-chemical method

Journal of Chemical Physics

Volumn 134, Issue 7, 2011, Pages

  Beer, Matthias ^a   Kussmann, Jörg ^a   Ochsenfeld, Christian ^a  

^a UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO METHOD; BASIS SETS; CHEMICAL SHIELDING; COMPUTATIONAL EFFORT; DENSITY MATRIX; DIRECT CALCULATION; DISTANCE DECAY; EXPECTATION VALUES; EXTERNAL MAGNETIC FIELD; HARTREE-FOCK; IN-LINE; INDUCED MAGNETIC FIELDS; KEY FEATURE; LOCAL ENVIRONMENTS; MOLECULAR SIZE; NMR SHIELDING; NUCLEAR MAGNETIC MOMENT; ORDER OF MAGNITUDE; QUANTUM-CHEMICAL METHODS; SCALING BEHAVIOR; SCREENING PROCEDURES; SHIELDING TENSORS; SOLVENT EFFECTS; SPEED-UPS; SUBLINEAR; SYSTEM SIZE; TEST SYSTEMS;

DENSITY FUNCTIONAL THEORY; GAGES; MAGNETIC FIELDS; MAGNETIC MOMENTS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; QUANTUM CHEMISTRY; TENSORS;

SHIELDING;

EID: 79951910379     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3526315     Document Type: Article

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