Problem

Calculate the ionization energy for (a) Li, (b) F, (c) S, (d) Cl, and (e) Ne using the H...

Calculate the ionization energy for (a) Li, (b) F, (c) S, (d) Cl, and (e) Ne using the Hartree–Fock method and the 6-311+G** basis set. Carry out the calculation in two different ways: (a) Use Koopmans’ theorem and (b) compare the total energy of the neutral and singly ionized atom. Compare your answers with literature values.

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Solutions For Problems in Chapter 10