A computational procedure for generating space-symmetry-adapted ## Ž . Bloch functions BF is presented. The case is discussed when BF are built from a basis of Ž w x. local functions atomic orbitals AOs . The method, which is completely general in the sense that it applies to any space group and
On the use of UHF orbitals in ionization energy calculations
✍ Scribed by Stanislav Biskupič
- Publisher
- Springer
- Year
- 1979
- Tongue
- English
- Weight
- 274 KB
- Volume
- 54
- Category
- Article
- ISSN
- 1432-2234
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