An efficient implementation of two-component relativistic exact-decoupling methods for large molecules

Journal of Chemical Physics

Volumn 138, Issue 18, 2013, Pages

  Peng, Daoling ^a   Middendorf, Nils ^b   Weigend, Florian ^b,c   Reiher, Markus ^a  

^a ETH ZURICH   (Switzerland)

^b KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^c KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COHESIVE ENERGIES; DECOUPLING TRANSFORMATION; EFFICIENT IMPLEMENTATION; MINIMAL MATRIX; POINT GROUP SYMMETRY; PRIMITIVE FUNCTION; SILVER CLUSTER; SPIN-ORBIT COUPLINGS;

ALGORITHMS; DENSITY FUNCTIONAL THEORY; MOLECULES;

HAMILTONIANS;

EID: 84877951686     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4803693     Document Type: Article

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