Update results

This commit is contained in:
Pierre-Francois Loos 2019-04-10 11:17:50 +02:00
parent f3751fbe8c
commit 2324940172
4 changed files with 15 additions and 13 deletions

View File

@ -673,23 +673,24 @@ iii) it vanishes in the limit of a complete basis set and thus garentees the cor
\caption{
Statistical analysis (in \kcal) of the G2 atomization energies depicted in Fig.~\ref{fig:G2_AE}.
Mean absolute deviation (MAD), root-mean-square deviation (RMSD), and maximum deviation (MAX) with respect to the CCSD(T)/CBS reference data.
CA corresponds to the number of atomization energies (out of 55) obtained with chemical accuracy.
\label{tab:stats}}
\begin{ruledtabular}
\begin{tabular}{lddd}
Method & \tabc{MAD} & \tabc{RMSD} & \tabc{MAX} \\
\begin{tabular}{ldddd}
Method & \tabc{MAD} & \tabc{RMSD} & \tabc{MAX} & \tabc{CA} \\
\hline
CCSD(T)/cc-pVDZ & 22.81 & 25.82 & 72.08 \\
CCSD(T)/cc-pVTZ & 7.95 & 8.99 & 25.99 \\
CCSD(T)/cc-pVQZ & 3.24 & 3.67 & 11.66 \\
CCSD(T)/cc-pV5Z & 1.39 & 1.54 & 3.46 \\
CCSD(T)/cc-pVDZ & 22.56 & 25.72 & 72.08 & 0 \\
CCSD(T)/cc-pVTZ & 7.79 & 8.90 & 25.99 & 2 \\
CCSD(T)/cc-pVQZ & 3.03 & 3.55 & 11.66 & 5 \\
CCSD(T)/cc-pV5Z & 1.28 & 1.46 & 3.46 & 21 \\
\\
CCSD(T)+LDA/cc-pVDZ & 11.75 & 13.99 & 54.88 \\
CCSD(T)+LDA/cc-pVTZ & 3.11 & 3.94 & 16.77 \\
CCSD(T)+LDA/cc-pVQZ & 0.87 & 1.36 & 6.22 \\
CCSD(T)+LDA/cc-pVDZ & 11.49 & 13.89 & 54.88 & 2 \\
CCSD(T)+LDA/cc-pVTZ & 2.89 & 3.79 & 16.77 & 10 \\
CCSD(T)+LDA/cc-pVQZ & 0.70 & 1.17 & 6.22 & 46 \\
\\
CCSD(T)+PBE/cc-pVDZ & 8.68 & 10.92 & 45.81 \\
CCSD(T)+PBE/cc-pVTZ & 2.66 & 3.52 & 14.73 \\
CCSD(T)+PBE/cc-pVQZ & 0.88 & 1.36 & 5.96 \\
CCSD(T)+PBE/cc-pVDZ & 8.44 & 10.79 & 45.81 & 2 \\
CCSD(T)+PBE/cc-pVTZ & 2.46 & 3.34 & 14.73 & 15 \\
CCSD(T)+PBE/cc-pVQZ & 0.72 & 1.16 & 5.95 & 45 \\
\end{tabular}
\end{ruledtabular}
\end{table}
@ -701,6 +702,7 @@ iii) it vanishes in the limit of a complete basis set and thus garentees the cor
\includegraphics[width=\linewidth]{VQZ}
\caption{
Deviation (in \kcal) from CCSD(T)/CBS reference atomization energies obtained with various methods with the cc-pVDZ (top), cc-pVTZ (center) and cc-pVQZ (bottom) basis sets.
The green region corresponds to chemical accuracy (i.e.~error below 1 {\kcal}).
\label{fig:G2_AE}}
\end{figure*}

Binary file not shown.

Binary file not shown.

Binary file not shown.