Fig. 1: Defect orbitals and corresponding configurations of NV−.
From: Accurate and convergent energetics of color centers by wavefunction theory
a Energy order and shape of NV− defect orbitals. In the schematic energy plot, the valence and conduction bands of diamond are visualized in blue. In the orbital plots, for the sake of visibility, only atoms of the innermost shell around the vacancy are shown. Carbon and nitrogen atoms are distinguished by color, gray and blue, respectively. The vacancy site is highlighted in black. b Summary of defect orbital configurations used for the expansion of the CASSCF(6e,4o) many-body states. Configurations are tabulated corresponding to their C3v symmetry representation and spin. Within a given block, they are also labeled according to energy.
