Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformations

Journal of Chemical Physics

Volumn 122, Issue 20, 2005, Pages

  Neese, Frank ^a   Wolf, Alexander ^b,d   Fleig, Timo ^c   Reiher, Markus ^b,d   Hess, Bernd Artur ^b  

^a MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

^b UNIVERSITY OF BONN   (Germany)

^c HEINRICH HEINE UNIVERSITY   (Germany)

^d FRIEDRICH SCHILLER UNIVERSITY JENA   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DIRAC ENERGY; DOUGLAS-KROLL TRANSFORMATIONS; ELECTRIC-FIELD GRADIENTS; ZEROTH-ORDER REGULAR APPROXIMATION (ZORA);

APPROXIMATION THEORY; DEGREES OF FREEDOM (MECHANICS); ISOMERS; OPTIMIZATION; POLARIZATION; QUANTUM THEORY;

ELECTRIC FIELD EFFECTS;

EID: 20844452286     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1904589     Document Type: Article

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