Extended Data Fig. 5: Active space orbitals calculated at QC.
From: Ultrafast electronic relaxation pathways of the molecular photoswitch quadricyclane
The active space consists of 2 electrons in a space of 2 valence and 4 Rydberg orbitals. Extending the active space to include one additional pair of virtual and occupied orbitals creates the (4,8) active space of Valentini et al. (Valentini et al., 2020). The two orbitals that extend the (2,6) active space are identified by a (4,8) in their caption. The isosurface cutoff value has been adjusted such that 80% of the total density is shown for each orbital, and Rydberg orbitals are shown zoomed out to fully render their spatial extent. A rendering of the molecule is included in each frame.
