Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory

Journal of Chemical Physics

Volumn 125, Issue 14, 2006, Pages

  Gauss, Jürgen ^a   Tajti, Attila ^b   Kállay, Mihály ^c   Stanton, John F ^d   Szalay, Péter G ^b  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

^b EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^c BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^d UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIZATION; CONVERGENCE OF NUMERICAL METHODS; CORRELATION METHODS; ERROR ANALYSIS; FUNCTION EVALUATION; MATHEMATICAL MODELS; WAVE EQUATIONS;

COUPLED-CLUSTER THEORY; DIAGONAL BORN-OPPENHEIMER CORRECTION (DBOC); SIZE-CONSISTENCY ERRORS; TRANS-BUTADIENES;

ATOMIC PHYSICS;

EID: 33750010355     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2356465     Document Type: Article

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