ISSN:
1432-2234
Keywords:
Configuration interaction method
;
Symmetric group graphical approach
;
Electron correlation problem
;
Multi-reference CI program
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00526416
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