We have developed a program for analytically calculating ## Ε½ . magnetizabilities for close-shell systems at the self-consistent-field SCF level using Ε½ . gauge-invariant atomic orbitals GIAOs . The GIAOs integral formulas are derived from our extended ObaraαSaika recurrence formulas. The GIAOαSC
The use of scaled orbital functions in self-consistent field calculations for atoms
β Scribed by David A. Liberman
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 394 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The application of a simple relationship between atomic orbital integrals and symmetry orbital integrals is described in connection with traditional uses of symmetry. The simple modifications for impIementation in the POLYATOM molecular self-consistent-field programs arc given and discussed. Example
Self-consistent field calculations are done using two-body density functionals for the correlation energy. The corresponding functional derivatives are obtained and used in pseudo-eigenvalue equations analogous to the KohnαSham ones. The examples studied include atomic systems from He to Ar. The val