Significant effects of negative-energy orbitals in molecules with light atoms have recently been observed in calculations by perturbation theory from wave functions expressed in terms of positive-energy orbitals. We give a detailed discussion of how to incorporate, through a rigorous variational the
✦ LIBER ✦
Variational cellular method in molecular and crystal electronic structure calculations
✍ Scribed by José R. Leite; Armando C. Ferraz; L. G. Ferreira
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 356 KB
- Volume
- 16
- Category
- Article
- ISSN
- 0020-7608
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