The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application

Journal of Chemical Physics

Volumn 119, Issue 6, 2003, Pages 2963-2971

  Fleig, Timo ^a,c   Olsen, Jeppe ^b   Visscher, Lucas ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b AARHUS UNIVERSITY   (Denmark)

^c HEINRICH HEINE UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CALCULATIONS; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; GROUND STATE; HAMILTONIANS; NUMERICAL ANALYSIS; OPTIMIZATION; PERTURBATION TECHNIQUES; QUANTUM THEORY;

CONFIGURATION INTERACTION; HARTREE-FOCK METHOD; QUANTUM CHEMISTRY; RELATIVISTIC MOLECULAR SPINORS; SPIN-ORBIT SPLITTING;

MOLECULAR PHYSICS;

EID: 0041878961     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1590636     Document Type: Article

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