Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb-Ba)+

Journal of Chemical Physics

Volumn 128, Issue 1, 2008, Pages

  Knecht, Stefan ^a   Jensen, Hans Jørgen Aa ^b   Fleig, Timo ^a  

^a HEINRICH HEINE UNIVERSITY   (Germany)

^b UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STATES; ELECTRONIC STRUCTURE; ELECTRONS; MESSAGE PASSING; QUANTUM CHEMISTRY;

ACTIVE SPACE IMPLEMENTATION; PARALLEL CONFIGURATION INTERACTION;

RUBIDIUM COMPOUNDS;

EID: 38049113187     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2805369     Document Type: Article

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