"Interpreting the Results of Hartree-Fock Calculations: Ionized States and Koopmans Theorem"



Description: Students learn how to interpret the results of Hartree-Fock calculations. The focus of this lab is on physical significance of the canonical molecular orbitals and their energies.

Suggested level: Beginning graduate

Learning objectives: Learn how to compute and visualize molecular orbitals and how to connect the computed orbital energies with experimental observables such as ionization energies (IEs). By analyzing the shapes of the MOs, make predictions about anticipated shapes of photoelectron spectra. Learn how to determine symmetry of the ionized states.