loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

Tables and Figs OK

Browse Source
This commit is contained in:
Pierre-Francois Loos 2019-04-06 00:40:28 +02:00
parent a56c43cc92
commit 99deb35b7c
1 changed files with 97 additions and 75 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

172
Manuscript/G2-srDFT.tex
View File

@ -160,6 +160,10 @@
% methods % methods
\newcommand{\D}{\text{D}}
\newcommand{\T}{\text{T}}
\newcommand{\Q}{\text{Q}}
\newcommand{\X}{\text{X}}
\newcommand{\UEG}{\text{UEG}} \newcommand{\UEG}{\text{UEG}}
\newcommand{\LDA}{\text{LDA}} \newcommand{\LDA}{\text{LDA}}
\newcommand{\PBE}{\text{PBE}} \newcommand{\PBE}{\text{PBE}}
@ -714,98 +718,116 @@ Also, the values obtained with the largest basis sets tends to converge toward a
\caption{ \caption{
\label{tab:diatomics} \label{tab:diatomics}
Dissociation energy ($\De$) in {\kcal} of the \ce{C2}, \ce{O2}, \ce{N2} and \ce{F2} molecules computed with various methods and basis sets. Dissociation energy ($\De$) in {\kcal} of the \ce{C2}, \ce{O2}, \ce{N2} and \ce{F2} molecules computed with various methods and basis sets.
The deviation with respect to the CBS values are reported in square brackets. The deviation with respect to the CBS values are reported in parenthesis.
} }
\begin{ruledtabular} \begin{ruledtabular}
\begin{tabular}{llddddd} \begin{tabular}{llddddd}
& & \mc{4}{c}{Dunning's basis set} & & \mc{4}{c}{Dunning's basis set}
\\ \\
\cline{3-6} \cline{3-6}
Molecule & Method & \tabc{X=D} & \tabc{X=T} & \tabc{X=Q} & \tabc{X=5} & \tabc{CBS} Molecule & Method & \tabc{$\X = \D$} & \tabc{$\X = \T$} & \tabc{$\X = \Q$} & \tabc{$\X = 5$} & \tabc{CBS}
\\ \\
\hline \hline
\ce{C2} & exFCI\fnm[1] & 132.0 & 140.3 & 143.6 & 144.7 & 145.7 \\ \ce{C2} & exFCI\fnm[1] & 132.0 (-13.7 ) & 140.3 (-5.4 ) & 143.6 (-2.1 ) & 144.7 (-1.0 ) & 145.7 \\
(cc-pVXZ) & exFCI+LDA\fnm[1] & 141.3 & 145.1 & 146.4 & 146.3 & \\ (cc-pVXZ) & exFCI+LDA\fnm[1] & 141.3 (-4.4 ) & 145.1 (-0.6 ) & 146.4 (+0.7 ) & 146.3 (+0.6 ) & \\
& exFCI+PBE\fnm[1] & 145.7 & 145.7 & 146.3 & 146.2 & \\ & exFCI+PBE\fnm[1] & 145.7 (+0.0 ) & 145.7 (+0.0 ) & 146.3 (+0.6 ) & 146.2 (+0.5 ) & \\
& CCSD(T)\fnm[1] & 129.2 & 139.1 & 143.0 & 144.2 & \\ & CCSD(T)\fnm[1] & 129.2 (-16.2 ) & 139.1 (-6.3 ) & 143.0 (-2.4 ) & 144.2 (-1.2 ) & \\
& CCSD(T)+LDA\fnm[1] & 139.1 & 143.7 & 145.9 & 145.9 & \\ & CCSD(T)+LDA\fnm[1] & 139.1 (-6.3 ) & 143.7 (-1.7 ) & 145.9 (+0.5 ) & 145.9 (+0.5 ) & \\
& CCSD(T)+PBE\fnm[1] & 142.8 & 144.2 & 145.9 & 145.8 & \\ & CCSD(T)+PBE\fnm[1] & 142.8 (-2.6 ) & 144.2 (-1.2 ) & 145.9 (+0.5 ) & 145.8 (+0.4 ) & \\ \\
\\ \ce{C2} & exFCI\fnm[2] & 131.0 (-16.1 ) & 141.5 (-5.6 ) & 145.1 (-2.0 ) & 146.1 (-1.0 ) & 147.1 \\
% \hline (cc-pCVXZ) & exFCI+LDA\fnm[2] & 141.4 (-5.7 ) & 146.7 (-0.4 ) & 147.8 (+0.7 ) & 147.6 (+0.5 ) & \\
%%%%%%%% & ex (FC)FC-FCI & 130.5 & 140.5 & 143.8 & 144.9 & 147.1 \\ & exFCI+PBE\fnm[2] & 145.1 (-2.0 ) & 147.0 (-0.1 ) & 147.7 (+0.6 ) & 147.5 (+0.4 ) & \\ \\
%%%%%%%% \hline \ce{N2} & exFCI\fnm[1] & 201.1 (-26.7 ) & 217.1 (-10.7 ) & 223.5 (-4.3 ) & 225.7 (-2.1 ) & 227.8 \\
%%%%%%%% & ex (FC)FCI+LDA & 140.9 & 145.7 & 146.6 & 146.4 & \\ (cc-pVXZ) & exFCI+LDA\fnm[1] & 217.9 (-9.9 ) & 225.9 (-1.9 ) & 228.0 (+0.2 ) & 228.6 (+0.8 ) & \\
%%%%%%%% & ex (FC)FCI+LDA-val & 141.3 & 145.6 & 146.5 & 146.4 & \\ & exFCI+PBE\fnm[1] & 227.7 (-0.1 ) & 227.8 (+0.0 ) & 228.3 (+0.5 ) & 228.5 (+0.7 ) & \\
%%%%%%%% \hline & CCSD(T)\fnm[1] & 199.9 (-27.9 ) & 216.3 (-11.5 ) & 222.8 (-5.0 ) & 225.0 (-2.8 ) & 227.2 \\
%%%%%%%% & ex (FC)FCI+PBE & 144.5 & 145.9 & 146.4 & 146.3 & \\ & CCSD(T)+LDA\fnm[1] & 216.3 (-11.5 ) & 224.8 (-3.0 ) & 227.2 (-0.6 ) & 227.8 (+0.0 ) & \\
%%%%%%%% & ex (FC)FCI+PBE -val & 145.2 & 145.9 & 146.4 & 146.3 & \\ & CCSD(T)+PBE\fnm[1] & 225.9 (-1.9 ) & 226.7 (-1.1 ) & 227.5 (-0.3 ) & 227.8 (+0.0 ) & \\ \\
\ce{N2} & exFCI\fnm[2] & 202.2 (-26.6 ) & 218.5 (-10.3 ) & 224.4 (-4.4 ) & 226.6 (-2.2 ) & 228.8 \\
\ce{C2} & exFCI\fnm[2] & 131.0 & 141.5 & 145.1 & 146.1 & 147.1 \\ (cc-pCVXZ) & exFCI+LDA\fnm[2] & 218.0 (-10.8 ) & 226.8 (-2.0 ) & 229.1 (+0.3 ) & 229.4 (+0.6 ) & \\
(cc-pCVXZ) & exFCI+LDA\fnm[2] & 141.4 & 146.7 & 147.8 & 147.6 & \\ & exFCI+PBE\fnm[2] & 226.4 (-2.4 ) & 228.2 (-0.6 ) & 229.1 (+0.3 ) & 229.2 (+0.4 ) & \\ \\
%%%%%%%% & exFCI+LDA-val & 141.8 & 146.6 & 147.7 & 147.6 & \\ \ce{O2} & exFCI\fnm[1] & 105.2 (-14.8 ) & 114.5 (-5.5 ) & 118.0 (-2.0 ) & 119.1 (-0.9 ) & 120.0 \\
& exFCI+PBE\fnm[2] & 145.1 & 147.0 & 147.7 & 147.5 & \\ (cc-pVXZ) & exFCI+LDA\fnm[1] & 112.4 (-7.6 ) & 118.4 (-1.6 ) & 120.2 (+0.2 ) & 120.4 (+0.4 ) & \\
%%%%%%%% & ex FCI+PBE-val & 145.7 & 147.0 & 147.6 & 147.5 & \\ & exFCI+PBE\fnm[1] & 117.2 (-2.8 ) & 119.4 (-0.6 ) & 120.3 (+0.3 ) & 120.4 (+0.4 ) & \\
\\ & CCSD(T)\fnm[1] & 103.9 (-16.1 ) & 113.6 (-6.4 ) & 117.1 (-2.9 ) & 118.6 (-1.4 ) & 120.0 \\
\ce{N2} & exFCI\fnm[1] & 201.1 & 217.1 & 223.5 & 225.7 & 227.8 \\ & CCSD(T)+LDA\fnm[1] & 110.6 (-9.4 ) & 117.2 (-2.8 ) & 119.2 (-0.8 ) & 119.8 (-0.2 ) & \\
(cc-pVXZ) & exFCI+LDA\fnm[1] & 217.9 & 225.9 & 228.0 & 228.6 & \\ & CCSD(T)+PBE\fnm[1] & 115.1 (-4.9 ) & 118.0 (-2.0 ) & 119.3 (-0.7 ) & 119.8 (-0.2 ) & \\ \\
& exFCI+PBE\fnm[1] & 227.7 & 227.8 & 228.3 & 228.5 & \\ \ce{F2} & exFCI\fnm[1] & 26.7 (-12.3 ) & 35.1 (-3.9 ) & 37.1 (-1.9 ) & 38.0 (-1.0 ) & 39.0 \\
% & exFCI+PBE-on-top-val & 224.8 & 226.7 & 228.3 & 228.3 & \\ (cc-pVXZ) & exFCI+LDA\fnm[1] & 30.4 (-8.6 ) & 37.2 (-1.8 ) & 38.4 (-0.6 ) & 38.9 (-0.1 ) & \\
& CCSD(T)\fnm[1] & 199.9 & 216.3 & 222.8 & 225.0 & 227.2 \\ & exFCI+PBE\fnm[1] & 33.1 (-5.9 ) & 37.9 (-1.1 ) & 38.5 (-0.5 ) & 38.9 (-0.1 ) & \\
%%%%%%%%& ex (FC)CCSD(T)+LDA & 214.7 & 221.9 & ----- & ----- & \\ & CCSD(T)\fnm[1] & 25.7 (-12.5 ) & 34.4 (-3.8 ) & 36.5 (-1.7 ) & 37.4 (-0.8 ) & 38.2 \\
%%%%%%%%& ex (FC)CCSD(T)+PBE & 223.4 & 224.3 & ----- & ----- & \\ & CCSD(T)+LDA\fnm[1] & 29.2 (-9.0 ) & 36.5 (-1.7 ) & 37.2 (-1.0 ) & 38.2 (+0.0 ) & \\
& CCSD(T)+LDA\fnm[1] & 216.3 & 224.8 & 227.2 & 227.8 & \\ & CCSD(T)+PBE\fnm[1] & 31.5 (-6.7 ) & 37.1 (-1.1 ) & 37.8 (-0.4 ) & 38.2 (+0.0 ) & \\
& CCSD(T)+PBE\fnm[1] & 225.9 & 226.7 & 227.5 & 227.8 & \\
\\
%%%%%%%%& ex (FC)FCI+LDA & 216.4 & 223.1 & 227.9 & 228.1 & \\
%%%%%%%%& ex (FC)FCI+PBE & 225.4 & 225.6 & 228.2 & 227.9 & \\
%%%%%%%% & exFCI+PBE-on-top& 222.3 & 224.6 & 227.7 & 227.7 & \\
%%%%%%%% & ex (FC)FCI & 201.7 & 217.9 & 223.7 & 225.7 & 228.8 \\
%%%%%%%%\hline
%%%%%%%% & ex (FC)FCI+LDA & 217.5 & 226.2 & 228.4 & 228.5 & \\
%%%%%%%% & ex (FC)FCI+LDA-val & 218.5 & 226.3 & 228.4 & 228.0 & \\
%%%%%%%%\hline
%%%%%%%% & ex (FC)FCI+PBE & 225.8 & 227.6 & 228.4 & 228.3 & \\
%%%%%%%% & ex (FC)FCI+PBE-val & 227.5 & 227.7 & 228.4 & 228.0 & \\
\ce{N2} & exFCI\fnm[2] & 202.2 & 218.5 & 224.4 & 226.6 & 228.8 \\
(cc-pCVXZ) & exFCI+LDA\fnm[2] & 218.0 & 226.8 & 229.1 & 229.4 & \\
%%%%%%%% & ex FCI+LDA-val & 219.1 & 226.9 & 229.0 & 228.9 & \\
& exFCI+PBE\fnm[2] & 226.4 & 228.2 & 229.1 & 229.2 & \\
%%%%%%%% & ex FCI+PBE-val & 228.0 & 228.2 & 229.1 & 228.9 & \\
\\
\ce{O2} & exFCI\fnm[1] & 105.2 & 114.5 & 118.0 &119.1 & 120.0 \\
%%%%%%%% & exFCI+LDA & 111.8 & 117.2 & 120.0 &119.9 & \\
(cc-pVXZ) & exFCI+LDA\fnm[1] & 112.4 & 118.4 & 120.2 &120.4 & \\
%%%%%%%%\hline
%%%%%%%% & exFCI+PBE & 115.9 & 118.4 & 120.1 &119.9 & \\
& exFCI+PBE\fnm[1] & 117.2 & 119.4 & 120.3 &120.4 & \\
& CCSD(T)\fnm[1] & 103.9 & 113.6 & 117.1 & 118.6 & 120.0 \\
& CCSD(T)+LDA\fnm[1] & 110.6 & 117.2 & 119.2 & 119.8 & \\
& CCSD(T)+PBE\fnm[1] & 115.1 & 118.0 & 119.3 & 119.8 & \\
%%%%%%%% & exFCI+PBE-on-top & 115.0 & 118.4 & 120.2 & & \\
%%%%%%%% & exFCI+PBE-on-top-val & 116.1 & 119.4 & 120.5 & & \\
\\
\ce{F2} & exFCI\fnm[1] & 26.7 & 35.1 & 37.1 & 38.0 & 39.0 \\
%%%%%%%% & exFCI+LDA & 30.8 & 37.0 & 38.7 & 38.7 & \\
(cc-pVXZ) & exFCI+LDA\fnm[1] & 30.4 & 37.2 & 38.4 & 38.9 & \\
%%%%%%%% \hline
%%%%%%%% & exFCI+PBE & 33.3 & 37.8 & 38.8 & 38.7 & \\
& exFCI+PBE\fnm[1] & 33.1 & 37.9 & 38.5 & 38.9 & \\
%%%%%%%% & exFCI+PBE-on-top& 32.1 & 37.5 & 38.7 & 38.7 & \\
%%%%%%%% & exFCI+PBE-on-top-val & 32.4 & 37.8 & 38.8 & 38.8 & \\
& CCSD(T)\fnm[1] & 25.7 & 34.4 & 36.5 & 37.4 & 38.2 \\
& CCSD(T)+LDA\fnm[1] & 29.2 & 36.5 & 37.2 & 38.2 & \\
& CCSD(T)+PBE\fnm[1] & 31.5 & 37.1 & 37.8 & 38.2 & \\
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}
\fnt[1]{Fronzen core calculations. Only valence spinorbitals are taken into account in the basis set correction.} \fnt[1]{Fronzen core calculations. Only valence spinorbitals are taken into account in the basis set correction.}
\fnt[2]{``Full'' calculation, i.e., all electrons are correlated. All spinorbitals are taken into account in the basis set correction.} \fnt[2]{``Full'' calculation, i.e., all electrons are correlated. All spinorbitals are taken into account in the basis set correction.}
\end{table*} \end{table*}
[
[
[
[
[
[
[
[
[
[
[
[
[
[
[
[
[
[
[
[
[
[
[
[
[
[
[
[
[
[
%
\bibliography{G2-srDFT} \bibliography{G2-srDFT}
\end{document} \end{document}