✦ LIBER ✦
On the identification of symmetry-forbidden spin subspaces for configurations employing nonorthogonal orbitals
✍ Scribed by Fabio E. Penotti
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 286 KB
- Volume
- 78
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
The implications of orbital symmetry for a configuration's spin function are considered from the fairly general viewpoint required for multiconfiguration wave functions employing nonorthogonal orbitals. A general procedure is derived for the imposition of the spin constraints that may be necessary to ensure a given configuration, or a set of configurations as a whole, exhibit required symmetry properties, thus preventing symmetry contamination of the overall electronic wave function.