ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
An approach to the configuration interaction method based on symmetric groups (SGA) is developed. The formalism is an alternative of the unitary group approach (UGA). In many aspects the present formulation seems to be superior to UGA. In particular, in SGA the orbital and the spin parts of the configuration state functions may be processed separately. In consequence its graphical formulation is much simpler and the coupling constant expressions are more compact than the UGA analogs. A special emphasis is put on direct CI implementations. In addition to formulas for coupling constants, explicit expressions allowing for separation of external and internal space contributions are also presented.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560220411
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