Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian

Journal of Chemical Physics

Volumn 135, Issue 8, 2011, Pages

  Cheng, Lan ^a   Gauss, Jürgen ^a  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BENCHMARK CALCULATIONS; BLOCK DIAGONALIZATION; DIRAC HAMILTONIAN; ELECTRIC FIELD GRADIENTS; ENERGY GRADIENTS; EQUILIBRIUM GEOMETRIES; EXTERNAL PERTURBATIONS; FIRST-ORDER; HAMILTONIAN MATRIX; HIGH-ORDER; HYDROGEN HALIDES; MATRIX; MATRIX REPRESENTATION; NONRELATIVISTIC; NUCLEAR FORCE; SELF-CONSISTENT FIELD; TWO-COMPONENT; UNITARY TRANSFORMATIONS;

BINDING ENERGY; ELECTRIC PROPERTIES; ELECTRONS; LINEAR TRANSFORMATIONS;

HAMILTONIANS;

EID: 80052396803     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3624397     Document Type: Article

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