Electronic structure#

The visualization of electronic structure will here be considered in three parts:

  • Focusing on molecular orbitals, both in 3D space and as radial densities, including a demonstration of the OrbitalViewer function which can be used for visualizing molecular orbitals, as well as selecting active spaces for mulri-reference calculations.

  • The visualization of excited states, with focus on natural transition orbitals (NTOs) and densities derived from one-particle difference densities.

  • Looking at reduced particle densities, such as one- and two-particle densities.