eV. The triplet excited state, at the ground state singlet optimized geometry, is thus more stable compared to the singlet by ≈1.8 eV. The TDL plot for DMET VEEs considering the relaxed excited state is shown in Figure (b) and the TDL values are mentioned in Table . If the relaxation of the excited triplet state is taken into account and photoemission occurs through 3 T 1u → 1 A 1g , the corresponding energy should be approximated to the NEVPT2-DMET value of 2.89 eV. On the same note, for the photoionization process, when the non-embedding limits for each supercell are plotted as a function of supercell size, the excitation energy does not decrease monotonically (see Figure (c)). The CAS-DMET and NEVPT2-DMET vertical excitation energy for primitive 4 × 4 × 4 cell increases abruptly and therefore a linear extrapolation to get the thermodynamic limit is not possible. 5.28 3.66 Embedded-EOM-CCSD 5.31 Embedded-BSE@DDH 5.23 2.93 G 0 W 0 @LDA-BSE 4.95 3.40* GW@PBE 5.20 QMC (FN-DMC) 5.0 3.8*