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.