Symmetry methods employed in the ab initio polyatomic program HONDO are extended to the coupled perturbed Hartree-Fock (CPHF) formalism, a key step in the analytical computation of energy first derivatives for configuration interaction (CI) wavefunctions, and energy second derivatives for Hartree-Fo
Perturbation method for the excited states of the Hartree-Fock operator
โ Scribed by J. Sokoloff
- Publisher
- Elsevier Science
- Year
- 1963
- Weight
- 169 KB
- Volume
- 7
- Category
- Article
- ISSN
- 0031-9163
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Hartree-Fock energies of the ls2 2s 2p ns(4P), ls2 2s 2p np(4P, 4D) and 1 ~2 2 s 2pnd(4P, 4D); n = 3--6 states in the boron isoelectronic sequence are reported. The results show a fairly good agreement with the experimental data of Bromander for 0 IV. Hartree-Fock-Energien der doppelt angeregten Niv
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