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This commit is contained in:
Pierre-Francois Loos 2019-10-03 14:53:31 +02:00
parent 49d9bf838a
commit d9f8a62051
4 changed files with 44597 additions and 37257 deletions
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10
Data/DNA.dat
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@ -1,5 +1,5 @@
A 73-24-5 -7.265806 -1.211220672617561E-002 -1.385783048793831E-002 -7.748 -7.975 -8.15 -8.33 -8.48
C 71-30-7 -7.527844 -1.546006861838614E-002 -1.940117174135618E-002 -8.067 -8.287 -8.449 -9.512 -8.94
G 73-40-5 -6.951933 -1.225096955803263E-002 -1.413179166956595E-002 -7.461 -7.691 -7.872 -8.034 -8.24
T 65-71-4 -8.019884 -1.231951892771176E-002 -1.437665931379063E-002 -8.489 -8.708 -8.866 -9.081 -9.2
U 66-22-8 -8.379481 -1.561024372083486E-002 -1.963262364674972E-002 -9.017 -9.223 -9.382 -10.125 -9.68
A 73-24-5 -7.265806 -1.211220672617561E-002 -1.385783048793831E-002 -7.748 -6.440192825526375E-003 -6.479425433814747E-003 -7.975 -8.15 -8.33 -8.48
C 71-30-7 -7.527844 -1.546006861838614E-002 -1.940117174135618E-002 -8.067 -7.060220080308114E-003 -7.369593245133022E-003 -8.287 -8.449 -9.512 -8.94
G 73-40-5 -6.951933 -1.225096955803263E-002 -1.413179166956595E-002 -7.461 -6.514811691911574E-003 -6.600243767264653E-003 -7.691 -7.872 -8.034 -8.24
T 65-71-4 -8.019884 -1.231951892771176E-002 -1.437665931379063E-002 -8.489 -6.688287305785518E-003 -6.858166603883720E-003 -8.708 -8.866 -9.081 -9.2
U 66-22-8 -8.379481 -1.561024372083486E-002 -1.963262364674972E-002 -9.017 -8.522580585075183E-003 -9.357601174873545E-003 -9.223 -9.382 -10.125 -9.68

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Data/IP_G0W0HF.pdf
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Manuscript/GW-srDFT.tex
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@ -403,24 +403,112 @@ At least in the weakly correlated regime where a clear QP solution exists, we be
%%%%%%%%%%%%%%%%%%%%%%%%
%%% 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.
\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 \\
\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 \\
\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 \\
\end{tabular}
\end{ruledtabular}
\end{table*}
\end{squeezetable}
%%% TABLE II %%%
\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.
\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 & def2-TQZVP & cc-pVDZ & cc-pVTZ & cc-pVQZ & cc-pV5Z & cc-pVDZ & cc-pVTZ & cc-pVQZ & cc-pV5Z \\
\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 \\
\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 \\
\end{tabular}
\end{ruledtabular}
\end{table*}
\end{squeezetable}
%%% TABLE III %%%
\begin{table*}
\caption{
IPs (in eV) of the five canonical nucleobases computed at various levels of theory.
The deviation with respect to the {\GOWO}@PBE/def2-TQZVP extrapolated values are reported in square brackets.
\label{tab:DNA}
}
\begin{ruledtabular}
\begin{tabular}{llddddd}
\begin{tabular}{llccccc}
& & \mc{5}{c}{IPs of nucleobases (eV)} \\
\cline{3-7}
Method & Basis & \tabc{Adenine} & \tabc{Cytosine} & \tabc{Thymine} & \tabc{Guanine} & \tabc{Uracil} \\
\hline
{\GOWO}@PBE\fnm[1] & def2-SVP & 7.27 & 7.53 & 6.95 & 8.02 & 8.38 \\
{\GOWO}@PBE+srLDA\fnm[1] & def2-SVP & 7.60 & 7.95 & 7.29 & 8.36 & 8.80 \\
{\GOWO}@PBE+srPBE\fnm[1] & def2-SVP & 7.64 & 8.06 & 7.34 & 8.41 & 8.91 \\
{\GOWO}@PBE\fnm[2] & def2-TZVP & 7.75 & 8.07 & 7.46 & 8.49 & 9.02 \\
{\GOWO}@PBE+srLDA\fnm[1] & def2-TZVP & & & & & \\
{\GOWO}@PBE+srPBE\fnm[1] & def2-TZVP & & & & & \\
{\GOWO}@PBE\fnm[2] & def2-QZVP & 7.98 & 8.29 & 7.69 & 8.71 & 9.22 \\
{\GOWO}@PBE\fnm[1] & def2-SVP & 7.27[-0.88] & 7.53[-0.92] & 6.95[-0.92] & 8.02[-0.85] & 8.38[-1.00] \\
{\GOWO}@PBE+srLDA\fnm[1] & def2-SVP & 7.60[-0.55] & 7.95[-0.50] & 7.29[-0.59] & 8.36[-0.51] & 8.80[-0.58] \\
{\GOWO}@PBE+srPBE\fnm[1] & def2-SVP & 7.64[-0.51] & 8.06[-0.39] & 7.34[-0.54] & 8.41[-0.45] & 8.91[-0.47] \\
{\GOWO}@PBE\fnm[2] & def2-TZVP & 7.75[-0.40] & 8.07[-0.38] & 7.46[-0.41] & 8.49[-0.38] & 9.02[-0.37] \\
{\GOWO}@PBE+srLDA\fnm[1] & def2-TZVP & 7.92[-0.23] & 8.26[-0.19] & 7.64[-0.23] & 8.67[-0.20] & 9.25[-0.13] \\
{\GOWO}@PBE+srPBE\fnm[1] & def2-TZVP & 7.92[-0.23] & 8.27[-0.18] & 7.64[-0.23] & 8.68[-0.19] & 9.27[-0.11] \\
{\GOWO}@PBE\fnm[2] & def2-QZVP & 7.98[-0.18] & 8.29[-0.16] & 7.69[-0.18] & 8.71[-0.16] & 9.22[-0.16] \\
{\GOWO}@PBE\fnm[3] & def2-TQZVP & 8.15 & 8.45 & 7.87 & 8.87 & 9.38 \\
\hline
CCSD(T)\fnm[4] & def2-TZVPP & 8.33 & 9.51 & 8.03 & 9.08 & 10.13 \\

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Notebooks/GW100.nb
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