Fast noniterative orbital localization for large molecules

Journal of Chemical Physics

Volumn 125, Issue 17, 2006, Pages

  Aquilante, Francesco ^a   Bondo Pedersen, Thomas ^a   Sánchez De Merás, Alfredo ^b   Koch, Henrik ^c  

^a LUND UNIVERSITY   (Sweden)

^b UNIVERSITY OF VALENCIA   (Spain)

^c NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CORRELATION METHODS; CRYSTAL ATOMIC STRUCTURE; DECOMPOSITION; ITERATIVE METHODS; OPTIMIZATION; ORBITS;

CHOLESKY DECOMPOSITION; DENSITY MATRIX; MOLECULAR ORBITAL COEFFICIENTS; OPTIMIZATION ALGORITHMS;

MOLECULES;

EID: 33750712378     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2360264     Document Type: Article

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