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 ar
Wave Function Based Quantum Chemistry
β Scribed by Trygve Helgaker; Poul Jorgensen; Jeppe Olsen; Wim Klopper
- Publisher
- John Wiley and Sons
- Year
- 2004
- Weight
- 50 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0931-7597
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