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. 2020 Feb 18;7:58. doi: 10.1038/s41597-020-0385-y

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© The Author(s) 2020

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Fig. 6 — Accuracy assessment of G₀W₀ quasiparticle energies. (a) Convergence of the HOMO G₀W₀ energies with respect to the inverse of the number of basis functions N_BF for the four example molecules shown in Fig. 5. Dashed lines represent linear straight line fits using the def2-QZVP and def2-TZVP points. The intersection of the straight line with the ordinate gives an estimate for the complete basis set limit (CBS) as indicated for BMLTAA. (b) Deviation of the HOMO G₀W₀ energies from the CBS limit for the 5 k subset. Median values of the distributions are indicated by black dashed lines. (c) Percentage of states with negative slope of the CBS fit. (d) Average G₀W₀@PBE0 quasiparticle spectrum, where each energy state was artificially broadened by a Gaussian distribution.