Analytic second derivatives for the spin-free exact two-component theory

Journal of Chemical Physics

Volumn 135, Issue 24, 2011, Pages

  Cheng, Lan ^a   Gauss, Jürgen ^a  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTIC EVALUATION; COPPER HYDROXIDE; DIRAC HAMILTONIAN; E-SCHEME; EQUILIBRIUM GEOMETRIES; MATRIX REPRESENTATION; NONRELATIVISTIC; ONE-ELECTRON LEVELS; SECOND DERIVATIVES; SYSTEMATIC STUDY; TWO-COMPONENT;

HAMILTONIANS; QUANTUM CHEMISTRY;

ELECTRONS;

EID: 84855262915     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3667202     Document Type: Article

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