Koopmans' theorem: first ionization energy from Hartree-Fock HOMO energy (periodic-table)

Layer 2 — Chemistryin the periodic-table subtree

Chemistry application of L1 slater-determinant-atomic and hartree-fock-iteration-atomic. Koopmans' theorem (1934) states that within the Hartree-Fock single-determinant approximation, the first ionization energy of a closed-shell atom or…

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