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. 2023 Jan 17;14:274. doi: 10.1038/s41467-022-35534-5

Fig. 4. Calculating the two lowest electronic states of the benzene molecule.

Fig. 4

Inset: Benzene structure. a Convergence of the total energies of the ground state (red) and excited state (light red) with training. Total energies of the ground state from CCSD(T) in the frozen-core approximation with the aug-cc-pVnZ basis set (n = D, T) (dashed blue), and full CCSD(T) at the CBS limit (solid blue) are shown36. b Convergence of the excitation energy with training (with (red) and without (yellow) variance matching). c Excitation energy computed using PauliNet, TDDFT68, CC78, DMC26, CAS-PT (79 and calculations in openMolcas80) and Experiment26,45 (adiabatic (dashed black) and vertical (solid black) excitation energies). (The numerical data can be found in Supplementary Table IV; source data are provided as a Source Data file).