Correlated and gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach

Journal of Chemical Physics

Volumn 118, Issue 15, 2003, Pages 6830-6845

  Ligabue, Andrea ^a   Sauer, Stephan P A ^b   Lazzeretti, Paolo ^a  

^a UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

^b UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; COMPUTATIONAL METHODS; CURRENT DENSITY; DIAMAGNETISM; ELECTRIC FIELDS; ELECTRONS; INTEGRAL EQUATIONS; MAGNETIC FIELDS; MOLECULES; NUCLEAR MAGNETIC RESONANCE; PARAMAGNETISM;

HARTREE-FOCK CALCULATION; MULTICONFIGURATIONAL SELF-CONSISTENT FIELD; NUCLEAR MAGNETIC SHIELDING; SECOND ORDER POLARIZATION PROPAGATOR APPROXIMATION;

MAGNETIC SHIELDING;

EID: 0037961697     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1557918     Document Type: Article

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