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The Hartree-Fock approximation

The Hartree-Fock approximation. Assume that the wavefunction can be approximated by a Slater-determinant. Vary the orbitals and use the variation principle to minimize the energy. The Hartree-Fock approximation (continued). closed-shell system:. energy:. molecular orbitals (MO).

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Shell system - PowerPoint PPT Presentation

The Hartree-Fock approximation