"Electronically Excited States: Calculations by Configuration Interaction Singles Method"




Description: Students learn how to describe electronically excited states in terms of their electronic configurations. They compare the prediction of the Koopmans theorem with the results of CIS calculations.

Suggested level: Beginning graduate

Learning objectives: Learn how to use Koopmans theorem to predict the character of low-lying excited states. Learn how to perform CIS calculations and analyze the results. Learn about diffuse orbitals and Rydberg states.