Fig. 5: Relative energy levels of the electronic states of the polarization cycle, including geometry relaxation effects.
From: Accurate and convergent energetics of color centers by wavefunction theory
In the plot, the computational results of MODEL-4 are presented at CASSCF(6e,4o)-NEVPT2/cc-pVDZ level of theory. Vertical red arrows indicate experimentally characterized optical transitions54,58, where the computational data can be directly compared to measurements. Horizontal red arrow denotes singlet-triplet gaps, which were estimated experimentally based on population dynamics of excited states60. Red numbers are the calculated energy differences, while the numbers in parentheses are the experimental ones.
