starting the results
This commit is contained in:
parent
6d74cb197e
commit
763bdf41d7
@ -1,13 +1,24 @@
|
||||
%% This BibTeX bibliography file was created using BibDesk.
|
||||
%% 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)
|
||||
|
||||
|
||||
|
||||
@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,
|
||||
Author = {M. Veril and P. Romaniello and J. A. Berger and P. F. Loos},
|
||||
Date-Added = {2019-10-11 22:25:14 +0200},
|
||||
@ -17,7 +28,8 @@
|
||||
Pages = {5220},
|
||||
Title = {Unphysical Discontinuities in GW Methods},
|
||||
Volume = {14},
|
||||
Year = {2018}}
|
||||
Year = {2018},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00745}}
|
||||
|
||||
@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},
|
||||
|
||||
@ -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 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 %%%
|
||||
\begin{squeezetable}
|
||||
\begin{table*}
|
||||
\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}
|
||||
}
|
||||
\begin{ruledtabular}
|
||||
\begin{tabular}{lccccccccccccc}
|
||||
& \mc{5}{c}{{\GOWO}@HF} & \mc{4}{c}{{\GOWO}@HF+srLDA} & \mc{4}{c}{{\GOWO}@HF+srPBE} \\
|
||||
\cline{2-6} \cline{7-10} \cline{11-14}
|
||||
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 \\
|
||||
& \mc{4}{c}{{\GOWO}@HF} & \mc{4}{c}{{\GOWO}@HF+srLDA} & \mc{4}{c}{{\GOWO}@HF+srPBE} & \mc{1}{c}{{\GOWO}@HF} \\
|
||||
\cline{2-5} \cline{6-9} \cline{10-13} \cline{14-14}
|
||||
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
|
||||
\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{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{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{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{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{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{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{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{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{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{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{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{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{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{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{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{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{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{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{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{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 & 21.38 & 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 & 16.42 & 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 & 5.31 & 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 & 8.13 & 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 & 16.01 & 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 & 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 & 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 & 11.21 & 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 & 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 & 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 & 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 & 16.22 & 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 & 14.69 & 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 & 13.57 & 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 & 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 & 11.29 & 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 & 11.67 & 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 & 10.44 & 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 & 16.42 & 16.56 & 16.67 & 16.71 & 16.58 & 16.61 & 16.67 & 16.71 & 16.69 \\
|
||||
\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 \\
|
||||
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 \\
|
||||
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 \\
|
||||
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 & 0.37 & 0.14 & 0.04 & 0.01 & 0.30 & 0.13 & 0.05 & 0.01 \\
|
||||
MAX & 1.08 & 0.46 & 0.22 & 0.10 & 0.65 & 0.22 & 0.07 & 0.03 & 0.54 & 0.20 & 0.08 & 0.03 \\
|
||||
\end{tabular}
|
||||
\end{ruledtabular}
|
||||
\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{table*}
|
||||
\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}
|
||||
}
|
||||
\begin{ruledtabular}
|
||||
\begin{tabular}{lccccccccccccc}
|
||||
& \mc{5}{c}{{\GOWO}@PBE0} & \mc{4}{c}{{\GOWO}@PBE0+srLDA} & \mc{4}{c}{{\GOWO}@PBE0+srPBE} \\
|
||||
\cline{2-6} \cline{7-10} \cline{11-14}
|
||||
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 \\
|
||||
& \mc{4}{c}{{\GOWO}@PBE0} & \mc{4}{c}{{\GOWO}@PBE0+srLDA} & \mc{4}{c}{{\GOWO}@PBE0+srPBE} & \mc{1}{c}{{\GOWO}@PBE0}\\
|
||||
\cline{2-5} \cline{6-9} \cline{10-13} \cline{14-14}
|
||||
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
|
||||
\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{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{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{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{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{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{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{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{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{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{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{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{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{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{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{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{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{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{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{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{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 & 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 & 16.16 & 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 & 5.23 & 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 & 7.48 & 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 & 15.41 & 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 & 15.37 & 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 & 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 & 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 & 12.35 & 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 & 9.53 & 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 & 14.00 & 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 & 15.22 & 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 & 14.11 & 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 & 13.09 & 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 & 10.31 & 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 & 10.88 & 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 & 11.40 & 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 & 10.03 & 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 & 15.41 & 15.65 & 15.73 & 15.74 & 15.57 & 15.69 & 15.73 & 15.73 & 15.71 \\
|
||||
\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 \\
|
||||
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 \\
|
||||
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 \\
|
||||
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 & 0.33 & 0.08 & 0.03 & 0.02 & 0.27 & 0.08 & 0.04 & 0.01 \\
|
||||
MAX & 1.12 & 0.42 & 0.19 & 0.09 & 0.67 & 0.18 & 0.09 & 0.04 & 0.54 & 0.15 & 0.10 & 0.03 \\
|
||||
\end{tabular}
|
||||
\end{ruledtabular}
|
||||
\end{table*}
|
||||
\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 %%%
|
||||
\begin{figure*}
|
||||
\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*}
|
||||
|
||||
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 %%%
|
||||
\begin{table*}
|
||||
\caption{
|
||||
@ -673,7 +688,7 @@ The CCSD(T)/def2-TZVPP and experimental results are reported for comparison purp
|
||||
\begin{figure*}
|
||||
\includegraphics[width=\linewidth]{DNA_IP}
|
||||
\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}
|
||||
}
|
||||
\end{figure*}
|
||||
@ -686,7 +701,7 @@ The CCSD(T)/def2-TZVPP and experimental results are reported for comparison purp
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\section*{Supporting Information Available}
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
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.
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\begin{acknowledgements}
|
||||
|
||||
Loading…
Reference in New Issue
Block a user