We show that if excited states are to be calculated in the improved virtual orbital approach, it would be better to generate the virtual orbitals in the potential of the SCF ion rather than the Koopmans' theorem ion.
Localization of the filled and virtual orbitals in the nucleotide bases
✍ Scribed by J. Cizek; W. Förner; J. Ladik
- Publisher
- Springer
- Year
- 1983
- Tongue
- English
- Weight
- 469 KB
- Volume
- 64
- Category
- Article
- ISSN
- 1432-2234
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