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Symmetrizing broken symmetry wave functions in quantum chemistry

✍ Scribed by P. Cassam-Chenaï

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
208 KB
Volume
68
Category
Article
ISSN
0020-7608

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✦ Synopsis

A general scheme to symmetrize a broken symmetry wave function is described. It offers great flexibility in the choice of the set of functions used to expand the symmetrized functions. The traditional symmetrization approaches are related to some particular choices of these functions. New choices are also considered. A postsymmetrization treatment is proposed.

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