A spin-averaged Hartree᎐Fock SAHF procedure is examined within the framework of the configuration-averaged methodology proposed earlier. The SAHF method produces reasonable total energies and can be successfully used for the calculation of electronic spectra, especially in the cases of marked energy
✦ LIBER ✦
The α and α parameters for spin polarized Hartree–Fock–Slater calculations
✍ Scribed by W. Lees; S. Manoli; M. A. Whitehead
- Publisher
- John Wiley and Sons
- Year
- 1985
- Tongue
- English
- Weight
- 344 KB
- Volume
- 6
- Category
- Article
- ISSN
- 0192-8651
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Quantum chemical calculations have been performed in half-projected Ž . Hartree᎐Fock HPHF and CIS approaches for estimating the energy levels of the lowest two excited states of hydrogen peroxide. Geometry optimization was performed for the respective states at the equilibrium configuration with an