Symmetry properties of natural orbitals and geminals I. Construction of spin- and symmetry-adapted functions
β Scribed by R. McWeeny; W. Kutzelnigg
- Publisher
- John Wiley and Sons
- Year
- 1968
- Tongue
- English
- Weight
- 795 KB
- Volume
- 2
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
A computational procedure for generating space-symmetry-adapted ## Ε½ . Bloch functions BF is presented. The case is discussed when BF are built from a basis of Ε½ w x. local functions atomic orbitals AOs . The method, which is completely general in the sense that it applies to any space group and
## Abstract Addition and subtraction operators defined on some subspaces of the full CI space are introduced. It is shown that the effect of these operators on LΓΆwdin manyβelectron wave functions consists in adding or removing an electron without destroying spin symmetry. Upward and downward recurr