Fig. 6: Dependence of the zero-phonon line of \({(1)}^{3}{\bar{E}}\to {(1)}^{3}{\bar{A}}_{2}\) photoluminescence on the hydrostatic pressure.
From: Accurate and convergent energetics of color centers by wavefunction theory
The ZPL was calculated as the energy difference between the CASSCF eigenstates of \({(1)}^{3}{\bar{A}}_{2}\) and \({(1)}^{3}\bar{E}\), including NEVPT2 correction and constrained geometry relaxation effects.
