Hartree-Fock Equation in Restricted Hilbert Space
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概要
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A method is developed to evaluate the contribution of the higher atomic orbitals in the molecular orbitals. The Hartree-Fock equation in the infinite dimensional Hilbert space is projected onto a finite dimensional sub-Hilbert space. The projected Hartree-Fock equation for the occupied orbitals is shown to be the similar form as the Roothaan equation in the restricted base approximation, but the core integrals and the Coulomb integrals in the projected equation are renormalized ones containing the contribution from the outside of the subspace. It is shown that the projected equation for the unoccupied orbitals is of different form from that for the occupied orbitals.
- 理論物理学刊行会の論文
著者
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FUKUTOME Hideo
Department of Physics, Kyoto University
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Fukutome Hideo
Department Of Physics Faculty Of Science Kyoto University
関連論文
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