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Manuscript/GW-srDFT.bib
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%% This BibTeX bibliography file was created using BibDesk. %% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/ %% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2019-10-11 22:27:00 +0200 %% Created for Pierre-Francois Loos at 2019-10-12 14:32:34 +0200
%% Saved with string encoding Unicode (UTF-8) %% Saved with string encoding Unicode (UTF-8)
@article{Lewis_2019a,
Author = {Alan M. Lewis and Timothy C. Berkelbach},
Date-Added = {2019-10-12 14:31:33 +0200},
Date-Modified = {2019-10-12 14:32:30 +0200},
Doi = {10.1021/acs.jctc.8b00995},
Journal = {J. Chem. Theory Comput.},
Pages = {2925},
Title = {Vertex Corrections to the Polarizability Do Not Improve the GW Approximation for the Ionization Potential of Molecules},
Volume = {15},
Year = {2019}}
@article{Veril_2018, @article{Veril_2018,
Author = {M. Veril and P. Romaniello and J. A. Berger and P. F. Loos}, Author = {M. Veril and P. Romaniello and J. A. Berger and P. F. Loos},
Date-Added = {2019-10-11 22:25:14 +0200}, Date-Added = {2019-10-11 22:25:14 +0200},
@ -17,7 +28,8 @@
Pages = {5220}, Pages = {5220},
Title = {Unphysical Discontinuities in GW Methods}, Title = {Unphysical Discontinuities in GW Methods},
Volume = {14}, Volume = {14},
Year = {2018}} Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00745}}
@article{QP2, @article{QP2,
Author = {Y. Garniron and K. Gasperich and T. Applencourt and A. Benali and A. Fert{\'e} and J. Paquier and B. Pradines and R. Assaraf and P. Reinhardt and J. Toulouse and P. Barbaresco and N. Renon and G. David and J. P. Malrieu and M. V{\'e}ril and M. Caffarel and P. F. Loos and E. Giner and A. Scemama}, Author = {Y. Garniron and K. Gasperich and T. Applencourt and A. Benali and A. Fert{\'e} and J. Paquier and B. Pradines and R. Assaraf and P. Reinhardt and J. Toulouse and P. Barbaresco and N. Renon and G. David and J. P. Malrieu and M. V{\'e}ril and M. Caffarel and P. F. Loos and E. Giner and A. Scemama},

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Manuscript/GW-srDFT.tex
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@ -501,45 +501,51 @@ Moreover, the infinitesimal $\eta$ has been set to zero.
In this section, we study a subset of atoms and molecules from the GW100 test set. In this section, we study a subset of atoms and molecules from the GW100 test set.
In particular, we study the 20 smallest molecules of the GW100 set, a subset that we label as GW20. In particular, we study the 20 smallest molecules of the GW100 set, a subset that we label as GW20.
We also study the five canonical nucleobases (adenine, cytosine, thymine, guanine and uracil) which are also part of the GW100 test set. This subset has been recently considered by Lewis and Berkelbach to study the effect of vertex corrections to $\W{}{}$ on IPs of molecules. \cite{Lewis_2019a}
Later in this section, we also study the five canonical nucleobases (adenine, cytosine, thymine, guanine and uracil) which are also part of the GW100 test set.
The IPs of the GW20 obtained at the {\GOWO}@HF and {\GOWO}@PBE0 levels with increasingly larger Dunning's basis sets cc-pVXZ (X $=$ D, T, Q and 5) are reported in Tables \ref{tab:GW20_HF} and \ref{tab:GW20_PBE0}, respectively.
The corresponding statistical deviations (with respect to the CBS values) are also reported: mean absolute deviation (MAD), root-mean-square deviation (RMSD), and maximum deviation (MAX).
These reference CBS values have been obtained with the usual X$^{-3}$ extrapolation procedure using the three largest basis sets. \cite{Bruneval_2012}
%%% TABLE I %%% %%% TABLE I %%%
\begin{squeezetable} \begin{squeezetable}
\begin{table*} \begin{table*}
\caption{ \caption{
IPs (in eV) of the 20 smallest molecule of the GW100 set computed at the {\GOWO}@HF level of theory with various basis sets and corrections. IPs (in eV) of the 20 smallest molecules of the GW100 set computed at the {\GOWO}@HF level of theory with various basis sets and corrections.
The mean absolute deviation (MAD), root-mean-square deviation (RMSD), and maximum deviation (MAX) with respect to the {\GOWO}@HF/CBS values are also reported.
\label{tab:GW20_HF} \label{tab:GW20_HF}
} }
\begin{ruledtabular} \begin{ruledtabular}
\begin{tabular}{lccccccccccccc} \begin{tabular}{lccccccccccccc}
& \mc{5}{c}{{\GOWO}@HF} & \mc{4}{c}{{\GOWO}@HF+srLDA} & \mc{4}{c}{{\GOWO}@HF+srPBE} \\ & \mc{4}{c}{{\GOWO}@HF} & \mc{4}{c}{{\GOWO}@HF+srLDA} & \mc{4}{c}{{\GOWO}@HF+srPBE} & \mc{1}{c}{{\GOWO}@HF} \\
\cline{2-6} \cline{7-10} \cline{11-14} \cline{2-5} \cline{6-9} \cline{10-13} \cline{14-14}
Mol. & cc-pVDZ & cc-pVTZ & cc-pVQZ & cc-pV5Z & CBS & cc-pVDZ & cc-pVTZ & cc-pVQZ & cc-pV5Z & cc-pVDZ & cc-pVTZ & cc-pVQZ & cc-pV5Z \\ Mol. & cc-pVDZ & cc-pVTZ & cc-pVQZ & cc-pV5Z & cc-pVDZ & cc-pVTZ & cc-pVQZ & cc-pV5Z & cc-pVDZ & cc-pVTZ & cc-pVQZ & cc-pV5Z & CBS \\
\hline \hline
\ce{He} & 24.36 & 24.57 & 24.67 & 24.72 & 24.75 & 24.63 & 24.69 & 24.73 & 24.74 & 24.66 & 24.69 & 24.72 & 24.74 \\ \ce{He} & 24.36 & 24.57 & 24.67 & 24.72 & 24.63 & 24.69 & 24.73 & 24.74 & 24.66 & 24.69 & 24.72 & 24.74 & 24.75 \\
\ce{Ne} & 20.87 & 21.39 & 21.63 & 21.73 & 21.82 & 21.38 & 21.67 & 21.80 & 21.84 & 21.56 & 21.73 & 21.81 & 21.83 \\ \ce{Ne} & 20.87 & 21.39 & 21.63 & 21.73 & 21.38 & 21.67 & 21.80 & 21.84 & 21.56 & 21.73 & 21.81 & 21.83 & 21.82 \\
\ce{H2} & 16.25 & 16.48 & 16.56 & 16.58 & 16.61 & 16.42 & 16.54 & 16.58 & 16.60 & 16.42 & 16.53 & 16.58 & 16.60 \\ \ce{H2} & 16.25 & 16.48 & 16.56 & 16.58 & 16.42 & 16.54 & 16.58 & 16.60 & 16.42 & 16.53 & 16.58 & 16.60 & 16.61 \\
\ce{Li2} & 5.23 & 5.34 & 5.39 & 5.42 & 5.44 & 5.31 & 5.37 & 5.41 & 5.43 & 5.28 & 5.37 & 5.41 & 5.43 \\ \ce{Li2} & 5.23 & 5.34 & 5.39 & 5.42 & 5.31 & 5.37 & 5.41 & 5.43 & 5.28 & 5.37 & 5.41 & 5.43 & 5.44 \\
\ce{LiH} & 7.96 & 8.16 & 8.25 & 8.28 & 8.31 & 8.13 & 8.23 & 8.28 & 8.30 & 8.10 & 8.21 & 8.27 & 8.30 \\ \ce{LiH} & 7.96 & 8.16 & 8.25 & 8.28 & 8.13 & 8.23 & 8.28 & 8.30 & 8.10 & 8.21 & 8.27 & 8.30 & 8.31 \\
\ce{HF} & 15.54 & 16.16 & 16.42 & 16.52 & 16.62 & 16.01 & 16.41 & 16.57 & 16.61 & 16.15 & 16.45 & 16.57 & 16.61 \\ \ce{HF} & 15.54 & 16.16 & 16.42 & 16.52 & 16.01 & 16.41 & 16.57 & 16.61 & 16.15 & 16.45 & 16.57 & 16.61 & 16.62 \\
\ce{Ar} & 15.40 & 15.72 & 15.93 & 16.08 & 16.15 & 15.85 & 15.98 & 16.09 & 16.18 & 15.91 & 15.99 & 16.08 & 16.17 \\ \ce{Ar} & 15.40 & 15.72 & 15.93 & 16.08 & 15.85 & 15.98 & 16.09 & 16.18 & 15.91 & 15.99 & 16.08 & 16.17 & 16.15 \\
\ce{H2O} & 12.16 & 12.79 & 13.04 & 13.14 & 13.23 & 12.58 & 13.01 & 13.16 & 13.21 & 12.68 & 13.03 & 13.16 & 13.20 \\ \ce{H2O} & 12.16 & 12.79 & 13.04 & 13.14 & 12.58 & 13.01 & 13.16 & 13.21 & 12.68 & 13.03 & 13.16 & 13.20 & 13.23 \\
\ce{LiF} & 10.75 & 11.35 & 11.59 & 11.70 & 11.79 & 11.21 & 11.60 & 11.73 & 11.79 & 11.34 & 11.63 & 11.73 & 11.78 \\ \ce{LiF} & 10.75 & 11.35 & 11.59 & 11.70 & 11.21 & 11.60 & 11.73 & 11.79 & 11.34 & 11.63 & 11.73 & 11.78 & 11.79 \\
\ce{HCl} & 12.40 & 12.77 & 12.96 & 13.05 & 13.12 & 12.79 & 12.99 & 13.10 & 13.13 & 12.83 & 12.99 & 13.09 & 13.12 \\ \ce{HCl} & 12.40 & 12.77 & 12.96 & 13.05 & 12.79 & 12.99 & 13.10 & 13.13 & 12.83 & 12.99 & 13.09 & 13.12 & 13.12 \\
\ce{BeO} & 9.47 & 9.77 & 9.98 & 10.09 & 10.16 & 9.85 & 9.97 & 10.09 & 10.15 & 9.93 & 9.98 & 10.08 & 10.15 \\ \ce{BeO} & 9.47 & 9.77 & 9.98 & 10.09 & 9.85 & 9.97 & 10.09 & 10.15 & 9.93 & 9.98 & 10.08 & 10.15 & 10.16 \\
\ce{CO} & 14.66 & 15.02 & 15.17 & 15.24 & 15.30 & 14.99 & 15.18 & 15.26 & 15.29 & 15.04 & 15.18 & 15.25 & 15.29 \\ \ce{CO} & 14.66 & 15.02 & 15.17 & 15.24 & 14.99 & 15.18 & 15.26 & 15.29 & 15.04 & 15.18 & 15.25 & 15.29 & 15.30 \\
\ce{N2} & 15.87 & 16.31 & 16.48 & 16.56 & 16.62 & 16.22 & 16.50 & 16.59 & 16.62 & 16.30 & 16.50 & 16.58 & 16.62 \\ \ce{N2} & 15.87 & 16.31 & 16.48 & 16.56 & 16.22 & 16.50 & 16.59 & 16.62 & 16.30 & 16.50 & 16.58 & 16.62 & 16.62 \\
\ce{CH4} & 14.43 & 14.74 & 14.86 & 14.90 & 14.95 & 14.69 & 14.85 & 14.91 & 14.93 & 14.73 & 14.85 & 14.90 & 14.93 \\ \ce{CH4} & 14.43 & 14.74 & 14.86 & 14.90 & 14.69 & 14.85 & 14.91 & 14.93 & 14.73 & 14.85 & 14.90 & 14.93 & 14.95 \\
\ce{BH3} & 13.35 & 13.64 & 13.74 & 13.78 & 13.82 & 13.57 & 13.73 & 13.78 & 13.80 & 13.58 & 13.72 & 13.78 & 13.80 \\ \ce{BH3} & 13.35 & 13.64 & 13.74 & 13.78 & 13.57 & 13.73 & 13.78 & 13.80 & 13.58 & 13.72 & 13.78 & 13.80 & 13.82 \\
\ce{NH3} & 10.59 & 11.13 & 11.32 & 11.40 & 11.47 & 10.93 & 11.30 & 11.41 & 11.45 & 10.99 & 11.30 & 11.41 & 11.44 \\ \ce{NH3} & 10.59 & 11.13 & 11.32 & 11.40 & 10.93 & 11.30 & 11.41 & 11.45 & 10.99 & 11.30 & 11.41 & 11.44 & 11.47 \\
\ce{BF} & 11.08 & 11.30 & 11.38 & 11.42 & 11.45 & 11.29 & 11.40 & 11.43 & 11.45 & 11.29 & 11.38 & 11.42 & 11.45 \\ \ce{BF} & 11.08 & 11.30 & 11.38 & 11.42 & 11.29 & 11.40 & 11.43 & 11.45 & 11.29 & 11.38 & 11.42 & 11.45 & 11.45 \\
\ce{BN} & 11.35 & 11.69 & 11.85 & 11.92 & 11.98 & 11.67 & 11.85 & 11.94 & 11.98 & 11.72 & 11.85 & 11.93 & 11.97 \\ \ce{BN} & 11.35 & 11.69 & 11.85 & 11.92 & 11.67 & 11.85 & 11.94 & 11.98 & 11.72 & 11.85 & 11.93 & 11.97 & 11.98 \\
\ce{SH2} & 10.10 & 10.49 & 10.65 & 10.72 & 10.78 & 10.44 & 10.67 & 10.76 & 10.78 & 10.45 & 10.66 & 10.74 & 10.77 \\ \ce{SH2} & 10.10 & 10.49 & 10.65 & 10.72 & 10.44 & 10.67 & 10.76 & 10.78 & 10.45 & 10.66 & 10.74 & 10.77 & 10.78 \\
\ce{F2} & 15.93 & 16.30 & 16.51 & 16.61 & 16.69 & 16.42 & 16.56 & 16.67 & 16.71 & 16.58 & 16.61 & 16.67 & 16.71 \\ \ce{F2} & 15.93 & 16.30 & 16.51 & 16.61 & 16.42 & 16.56 & 16.67 & 16.71 & 16.58 & 16.61 & 16.67 & 16.71 & 16.69 \\
\hline \hline
MAD & 0.66 & 0.30 & 0.13 & 0.06 & 0.00 & 0.33 & 0.13 & 0.04 & 0.01 & 0.27 & 0.12 & 0.04 & 0.01 \\ MAD & 0.66 & 0.30 & 0.13 & 0.06 & 0.33 & 0.13 & 0.04 & 0.01 & 0.27 & 0.12 & 0.04 & 0.01 \\
RMSD & 0.71 & 0.32 & 0.14 & 0.06 & 0.00 & 0.37 & 0.14 & 0.04 & 0.01 & 0.30 & 0.13 & 0.05 & 0.01 \\ RMSD & 0.71 & 0.32 & 0.14 & 0.06 & 0.37 & 0.14 & 0.04 & 0.01 & 0.30 & 0.13 & 0.05 & 0.01 \\
MAX & 1.08 & 0.46 & 0.22 & 0.10 & 0.00 & 0.65 & 0.22 & 0.07 & 0.03 & 0.54 & 0.20 & 0.08 & 0.03 \\ MAX & 1.08 & 0.46 & 0.22 & 0.10 & 0.65 & 0.22 & 0.07 & 0.03 & 0.54 & 0.20 & 0.08 & 0.03 \\
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}
\end{table*} \end{table*}
@ -550,44 +556,50 @@ IPs (in eV) of the 20 smallest molecule of the GW100 set computed at the {\GOWO}
\begin{squeezetable} \begin{squeezetable}
\begin{table*} \begin{table*}
\caption{ \caption{
IPs (in eV) of the 20 smallest molecule of the GW100 set computed at the {\GOWO}@PBE0 level of theory with various basis sets and corrections. IPs (in eV) of the 20 smallest molecules of the GW100 set computed at the {\GOWO}@PBE0 level of theory with various basis sets and corrections.
The mean absolute deviation (MAD), root-mean-square deviation (RMSD), and maximum deviation (MAX) with respect to the {\GOWO}@PBE0/CBS values are also reported.
\label{tab:GW20_PBE0} \label{tab:GW20_PBE0}
} }
\begin{ruledtabular} \begin{ruledtabular}
\begin{tabular}{lccccccccccccc} \begin{tabular}{lccccccccccccc}
& \mc{5}{c}{{\GOWO}@PBE0} & \mc{4}{c}{{\GOWO}@PBE0+srLDA} & \mc{4}{c}{{\GOWO}@PBE0+srPBE} \\ & \mc{4}{c}{{\GOWO}@PBE0} & \mc{4}{c}{{\GOWO}@PBE0+srLDA} & \mc{4}{c}{{\GOWO}@PBE0+srPBE} & \mc{1}{c}{{\GOWO}@PBE0}\\
\cline{2-6} \cline{7-10} \cline{11-14} \cline{2-5} \cline{6-9} \cline{10-13} \cline{14-14}
Mol. & cc-pVDZ & cc-pVTZ & cc-pVQZ & cc-pV5Z & CBS & cc-pVDZ & cc-pVTZ & cc-pVQZ & cc-pV5Z & cc-pVDZ & cc-pVTZ & cc-pVQZ & cc-pV5Z \\ Mol. & cc-pVDZ & cc-pVTZ & cc-pVQZ & cc-pV5Z & cc-pVDZ & cc-pVTZ & cc-pVQZ & cc-pV5Z & cc-pVDZ & cc-pVTZ & cc-pVQZ & cc-pV5Z & CBS \\
\hline \hline
\ce{He} & 23.99 & 23.98 & 24.03 & 24.04 & 24.06 & 24.26 & 24.09 & 24.09 & 24.07 & 24.29 & 24.10 & 24.08 & 24.07 \\ \ce{He} & 23.99 & 23.98 & 24.03 & 24.04 & 24.26 & 24.09 & 24.09 & 24.07 & 24.29 & 24.10 & 24.08 & 24.07 & 24.06 \\
\ce{Ne} & 20.35 & 20.88 & 21.05 & 21.05 & 21.12 & 20.86 & 21.16 & 21.22 & 21.16 & 21.05 & 21.22 & 21.23 & 21.15 \\ \ce{Ne} & 20.35 & 20.88 & 21.05 & 21.05 & 20.86 & 21.16 & 21.22 & 21.16 & 21.05 & 21.22 & 21.23 & 21.15 & 21.12 \\
\ce{H2} & 15.98 & 16.13 & 16.19 & 16.21 & 16.23 & 16.16 & 16.20 & 16.22 & 16.22 & 16.16 & 16.19 & 16.22 & 16.22 \\ \ce{H2} & 15.98 & 16.13 & 16.19 & 16.21 & 16.16 & 16.20 & 16.22 & 16.22 & 16.16 & 16.19 & 16.22 & 16.22 & 16.23 \\
\ce{Li2} & 5.15 & 5.24 & 5.28 & 5.31 & 5.32 & 5.23 & 5.28 & 5.30 & 5.32 & 5.21 & 5.27 & 5.30 & 5.32 \\ \ce{Li2} & 5.15 & 5.24 & 5.28 & 5.31 & 5.23 & 5.28 & 5.30 & 5.32 & 5.21 & 5.27 & 5.30 & 5.32 & 5.32 \\
\ce{LiH} & 7.32 & 7.49 & 7.56 & 7.59 & 7.62 & 7.48 & 7.55 & 7.59 & 7.61 & 7.45 & 7.54 & 7.58 & 7.61 \\ \ce{LiH} & 7.32 & 7.49 & 7.56 & 7.59 & 7.48 & 7.55 & 7.59 & 7.61 & 7.45 & 7.54 & 7.58 & 7.61 & 7.62 \\
\ce{HF} & 14.95 & 15.61 & 15.82 & 15.85 & 15.94 & 15.41 & 15.85 & 15.97 & 15.94 & 15.56 & 15.89 & 15.97 & 15.93 \\ \ce{HF} & 14.95 & 15.61 & 15.82 & 15.85 & 15.41 & 15.85 & 15.97 & 15.94 & 15.56 & 15.89 & 15.97 & 15.93 & 15.94 \\
\ce{Ar} & 14.93 & 15.25 & 15.42 & 15.50 & 15.56 & 15.37 & 15.50 & 15.58 & 15.60 & 15.44 & 15.52 & 15.58 & 15.59 \\ \ce{Ar} & 14.93 & 15.25 & 15.42 & 15.50 & 15.37 & 15.50 & 15.58 & 15.60 & 15.44 & 15.52 & 15.58 & 15.59 & 15.56 \\
\ce{H2O} & 11.53 & 12.21 & 12.43 & 12.47 & 12.56 & 11.95 & 12.43 & 12.55 & 12.54 & 12.05 & 12.45 & 12.55 & 12.54 \\ \ce{H2O} & 11.53 & 12.21 & 12.43 & 12.47 & 11.95 & 12.43 & 12.55 & 12.54 & 12.05 & 12.45 & 12.55 & 12.54 & 12.56 \\
\ce{LiF} & 9.89 & 10.60 & 10.82 & 10.94 & 11.02 & 10.35 & 10.84 & 10.96 & 11.02 & 10.48 & 10.87 & 10.96 & 11.02 \\ \ce{LiF} & 9.89 & 10.60 & 10.82 & 10.94 & 10.35 & 10.84 & 10.96 & 11.02 & 10.48 & 10.87 & 10.96 & 11.02 & 11.02 \\
\ce{HCl} & 11.96 & 12.34 & 12.50 & 12.57 & 12.63 & 12.35 & 12.56 & 12.64 & 12.65 & 12.39 & 12.56 & 12.63 & 12.64 \\ \ce{HCl} & 11.96 & 12.34 & 12.50 & 12.57 & 12.35 & 12.56 & 12.64 & 12.65 & 12.39 & 12.56 & 12.63 & 12.64 & 12.63 \\
\ce{BeO} & 9.16 & 9.44 & 9.63 & 9.74 & 9.80 & 9.53 & 9.64 & 9.74 & 9.80 & 9.61 & 9.65 & 9.74 & 9.79 \\ \ce{BeO} & 9.16 & 9.44 & 9.63 & 9.74 & 9.53 & 9.64 & 9.74 & 9.80 & 9.61 & 9.65 & 9.74 & 9.79 & 9.80 \\
\ce{CO} & 13.67 & 14.02 & 14.13 & 14.18 & 14.22 & 14.00 & 14.18 & 14.22 & 14.23 & 14.05 & 14.18 & 14.22 & 14.23 \\ \ce{CO} & 13.67 & 14.02 & 14.13 & 14.18 & 14.00 & 14.18 & 14.22 & 14.23 & 14.05 & 14.18 & 14.22 & 14.23 & 14.22 \\
\ce{N2} & 14.84 & 15.30 & 15.44 & 15.50 & 15.55 & 15.22 & 15.50 & 15.55 & 15.56 & 15.31 & 15.51 & 15.54 & 15.55 \\ \ce{N2} & 14.84 & 15.30 & 15.44 & 15.50 & 15.22 & 15.50 & 15.55 & 15.56 & 15.31 & 15.51 & 15.54 & 15.55 & 15.55 \\
\ce{CH4} & 13.85 & 14.15 & 14.27 & 14.30 & 14.35 & 14.11 & 14.27 & 14.32 & 14.33 & 14.15 & 14.27 & 14.32 & 14.33 \\ \ce{CH4} & 13.85 & 14.15 & 14.27 & 14.30 & 14.11 & 14.27 & 14.32 & 14.33 & 14.15 & 14.27 & 14.32 & 14.33 & 14.35 \\
\ce{BH3} & 12.87 & 13.13 & 13.22 & 13.26 & 13.29 & 13.09 & 13.23 & 13.27 & 13.28 & 13.10 & 13.22 & 13.26 & 13.28 \\ \ce{BH3} & 12.87 & 13.13 & 13.22 & 13.26 & 13.09 & 13.23 & 13.27 & 13.28 & 13.10 & 13.22 & 13.26 & 13.28 & 13.29 \\
\ce{NH3} & 9.96 & 10.56 & 10.73 & 10.75 & 10.82 & 10.31 & 10.72 & 10.82 & 10.80 & 10.37 & 10.72 & 10.81 & 10.79 \\ \ce{NH3} & 9.96 & 10.56 & 10.73 & 10.75 & 10.31 & 10.72 & 10.82 & 10.80 & 10.37 & 10.72 & 10.81 & 10.79 & 10.82 \\
\ce{BF} & 10.66 & 10.87 & 10.92 & 10.94 & 10.96 & 10.88 & 10.96 & 10.97 & 10.97 & 10.88 & 10.95 & 10.96 & 10.97 \\ \ce{BF} & 10.66 & 10.87 & 10.92 & 10.94 & 10.88 & 10.96 & 10.97 & 10.97 & 10.88 & 10.95 & 10.96 & 10.97 & 10.96 \\
\ce{BN} & 11.07 & 11.40 & 11.54 & 11.60 & 11.65 & 11.40 & 11.56 & 11.63 & 11.65 & 11.45 & 11.56 & 11.62 & 11.65 \\ \ce{BN} & 11.07 & 11.40 & 11.54 & 11.60 & 11.40 & 11.56 & 11.63 & 11.65 & 11.45 & 11.56 & 11.62 & 11.65 & 11.65 \\
\ce{SH2} & 9.69 & 10.10 & 10.25 & 10.30 & 10.36 & 10.03 & 10.28 & 10.35 & 10.36 & 10.04 & 10.27 & 10.34 & 10.35 \\ \ce{SH2} & 9.69 & 10.10 & 10.25 & 10.30 & 10.03 & 10.28 & 10.35 & 10.36 & 10.04 & 10.27 & 10.34 & 10.35 & 10.36 \\
\ce{F2} & 14.92 & 15.38 & 15.57 & 15.64 & 15.71 & 15.41 & 15.65 & 15.73 & 15.74 & 15.57 & 15.69 & 15.73 & 15.73 \\ \ce{F2} & 14.92 & 15.38 & 15.57 & 15.64 & 15.41 & 15.65 & 15.73 & 15.74 & 15.57 & 15.69 & 15.73 & 15.73 & 15.71 \\
\hline \hline
MAD & 0.60 & 0.24 & 0.10 & 0.05 & 0.00 & 0.29 & 0.07 & 0.02 & 0.01 & 0.23 & 0.07 & 0.03 & 0.01 \\ MAD & 0.60 & 0.24 & 0.10 & 0.05 & 0.29 & 0.07 & 0.02 & 0.01 & 0.23 & 0.07 & 0.03 & 0.01 \\
RMSD & 0.66 & 0.26 & 0.11 & 0.06 & 0.00 & 0.33 & 0.08 & 0.03 & 0.02 & 0.27 & 0.08 & 0.04 & 0.01 \\ RMSD & 0.66 & 0.26 & 0.11 & 0.06 & 0.33 & 0.08 & 0.03 & 0.02 & 0.27 & 0.08 & 0.04 & 0.01 \\
MAX & 1.12 & 0.42 & 0.19 & 0.09 & 0.00 & 0.67 & 0.18 & 0.09 & 0.04 & 0.54 & 0.15 & 0.10 & 0.03 \\ MAX & 1.12 & 0.42 & 0.19 & 0.09 & 0.67 & 0.18 & 0.09 & 0.04 & 0.54 & 0.15 & 0.10 & 0.03 \\
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}
\end{table*} \end{table*}
\end{squeezetable} \end{squeezetable}
The convergence of the IPs of the water molecule with respect to the size of the basis set are depicted in Fig.~\ref{fig:IP_G0W0_H2O}.
This represents a typical example.
Additional graphs reporting the convergence of the IPs of the GW20 subset with respect to the size of the basis set are reported in the {\SI}.
%%% FIG 1 %%% %%% FIG 1 %%%
\begin{figure*} \begin{figure*}
\includegraphics[width=0.45\linewidth]{IP_G0W0HF_H2O} \includegraphics[width=0.45\linewidth]{IP_G0W0HF_H2O}
@ -600,6 +612,9 @@ IPs (in eV) of the 20 smallest molecule of the GW100 set computed at the {\GOWO}
} }
\end{figure*} \end{figure*}
The values of the IPs of the five canonical nucleobases computed at the {\GOWO}@PBE level of theory for various basis sets are reported in Table \ref{tab:DNA_IP}.
Their error with respect to the {\GOWO}@PBE/def2-TQZVP extrapolated values are shown in Fig.~\ref{fig:DNA_IP}.
%%% TABLE III %%% %%% TABLE III %%%
\begin{table*} \begin{table*}
\caption{ \caption{
@ -673,7 +688,7 @@ The CCSD(T)/def2-TZVPP and experimental results are reported for comparison purp
\begin{figure*} \begin{figure*}
\includegraphics[width=\linewidth]{DNA_IP} \includegraphics[width=\linewidth]{DNA_IP}
\caption{ \caption{
Error (in eV) with respect to the {\GOWO}@PBE/def2-TQZVP extrapolated values fort the IPs of the five canonical nucleobases (adenine, cytosine, thymine, guanine and uracil) computed at the {\GOWO}@PBE level of theory for various basis sets. Error (in eV) with respect to the {\GOWO}@PBE/def2-TQZVP extrapolated values for the IPs of the five canonical nucleobases (adenine, cytosine, thymine, guanine and uracil) computed at the {\GOWO}@PBE level of theory for various basis sets.
\label{fig:DNA_IP} \label{fig:DNA_IP}
} }
\end{figure*} \end{figure*}
@ -686,7 +701,7 @@ The CCSD(T)/def2-TZVPP and experimental results are reported for comparison purp
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\section*{Supporting Information Available} \section*{Supporting Information Available}
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Additional graphs reporting the convergence of the ionization potentials of the GW20 set with respect to the size of the basis set. Additional graphs reporting the convergence of the ionization potentials of the GW20 subset with respect to the size of the basis set.
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\begin{acknowledgements} \begin{acknowledgements}