Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach

Journal of Chemical Physics

Volumn 139, Issue 5, 2013, Pages

  Cheng, Lan ^a,b   Gauss, Jürgen ^a   Stanton, John F ^b  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COUPLED-CLUSTER CALCULATIONS; GAUGE-INCLUDING ATOMIC ORBITALS; MATRIX ELEMENTS; MATRIX REPRESENTATION; NUCLEAR MAGNETIC SHIELDINGS; SCALAR-RELATIVISTIC EFFECTS; SMALL COMPONENTS; XENON FLUORIDES;

CHROMIUM COMPOUNDS; LINEAR EQUATIONS; MOLYBDENUM COMPOUNDS; QUANTUM CHEMISTRY; RELATIVITY; TUNGSTEN COMPOUNDS;

MAGNETIC SHIELDING;

EID: 84903362178     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4816130     Document Type: Article

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