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Digitale Medien

A multireference direct CI program based on the symmetric group graphical approach (1987)

Duch, Włodzisław ; Karwowski, Jacek

Springer

Theoretical chemistry accounts 71 (1987), S. 187-199

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ISSN: 1432-2234

Schlagwort(e): Configuration interaction method ; Symmetric group graphical approach ; Electron correlation problem ; Multi-reference CI program

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract Specific features of an SGGA-based multireference direct CI program working in large internal spaces are discussed. In particular, advantages resulting from the explicit separation of the orbital and the spin spaces are explored. Concepts allowing for the efficient creation of a flexible and symmetry-adapted CI basis, for the high-speed generation of the coupling coefficients and for structuring a simple permutation driven algorithm to handle the orbital space are briefly discussed.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00526416

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