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Pierre-Francois Loos 2019-04-06 00:40:28 +02:00
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Manuscript/G2-srDFT.tex
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@ -160,6 +160,10 @@
% methods
\newcommand{\D}{\text{D}}
\newcommand{\T}{\text{T}}
\newcommand{\Q}{\text{Q}}
\newcommand{\X}{\text{X}}
\newcommand{\UEG}{\text{UEG}}
\newcommand{\LDA}{\text{LDA}}
\newcommand{\PBE}{\text{PBE}}
@ -714,98 +718,116 @@ Also, the values obtained with the largest basis sets tends to converge toward a
\caption{
\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.
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{tabular}{llddddd}
& & \mc{4}{c}{Dunning's basis set}
\\
\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
\ce{C2} & exFCI\fnm[1] & 132.0 & 140.3 & 143.6 & 144.7 & 145.7 \\
(cc-pVXZ) & exFCI+LDA\fnm[1] & 141.3 & 145.1 & 146.4 & 146.3 & \\
& exFCI+PBE\fnm[1] & 145.7 & 145.7 & 146.3 & 146.2 & \\
& CCSD(T)\fnm[1] & 129.2 & 139.1 & 143.0 & 144.2 & \\
& CCSD(T)+LDA\fnm[1] & 139.1 & 143.7 & 145.9 & 145.9 & \\
& CCSD(T)+PBE\fnm[1] & 142.8 & 144.2 & 145.9 & 145.8 & \\
\\
% \hline
%%%%%%%% & ex (FC)FC-FCI & 130.5 & 140.5 & 143.8 & 144.9 & 147.1 \\
%%%%%%%% \hline
%%%%%%%% & ex (FC)FCI+LDA & 140.9 & 145.7 & 146.6 & 146.4 & \\
%%%%%%%% & ex (FC)FCI+LDA-val & 141.3 & 145.6 & 146.5 & 146.4 & \\
%%%%%%%% \hline
%%%%%%%% & ex (FC)FCI+PBE & 144.5 & 145.9 & 146.4 & 146.3 & \\
%%%%%%%% & ex (FC)FCI+PBE -val & 145.2 & 145.9 & 146.4 & 146.3 & \\
\ce{C2} & exFCI\fnm[2] & 131.0 & 141.5 & 145.1 & 146.1 & 147.1 \\
(cc-pCVXZ) & exFCI+LDA\fnm[2] & 141.4 & 146.7 & 147.8 & 147.6 & \\
%%%%%%%% & exFCI+LDA-val & 141.8 & 146.6 & 147.7 & 147.6 & \\
& exFCI+PBE\fnm[2] & 145.1 & 147.0 & 147.7 & 147.5 & \\
%%%%%%%% & ex FCI+PBE-val & 145.7 & 147.0 & 147.6 & 147.5 & \\
\\
\ce{N2} & exFCI\fnm[1] & 201.1 & 217.1 & 223.5 & 225.7 & 227.8 \\
(cc-pVXZ) & exFCI+LDA\fnm[1] & 217.9 & 225.9 & 228.0 & 228.6 & \\
& exFCI+PBE\fnm[1] & 227.7 & 227.8 & 228.3 & 228.5 & \\
% & exFCI+PBE-on-top-val & 224.8 & 226.7 & 228.3 & 228.3 & \\
& CCSD(T)\fnm[1] & 199.9 & 216.3 & 222.8 & 225.0 & 227.2 \\
%%%%%%%%& ex (FC)CCSD(T)+LDA & 214.7 & 221.9 & ----- & ----- & \\
%%%%%%%%& ex (FC)CCSD(T)+PBE & 223.4 & 224.3 & ----- & ----- & \\
& CCSD(T)+LDA\fnm[1] & 216.3 & 224.8 & 227.2 & 227.8 & \\
& 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 & \\
\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 (-4.4 ) & 145.1 (-0.6 ) & 146.4 (+0.7 ) & 146.3 (+0.6 ) & \\
& 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 (-16.2 ) & 139.1 (-6.3 ) & 143.0 (-2.4 ) & 144.2 (-1.2 ) & \\
& 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 (-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 \\
(cc-pCVXZ) & exFCI+LDA\fnm[2] & 141.4 (-5.7 ) & 146.7 (-0.4 ) & 147.8 (+0.7 ) & 147.6 (+0.5 ) & \\
& exFCI+PBE\fnm[2] & 145.1 (-2.0 ) & 147.0 (-0.1 ) & 147.7 (+0.6 ) & 147.5 (+0.4 ) & \\ \\
\ce{N2} & exFCI\fnm[1] & 201.1 (-26.7 ) & 217.1 (-10.7 ) & 223.5 (-4.3 ) & 225.7 (-2.1 ) & 227.8 \\
(cc-pVXZ) & exFCI+LDA\fnm[1] & 217.9 (-9.9 ) & 225.9 (-1.9 ) & 228.0 (+0.2 ) & 228.6 (+0.8 ) & \\
& exFCI+PBE\fnm[1] & 227.7 (-0.1 ) & 227.8 (+0.0 ) & 228.3 (+0.5 ) & 228.5 (+0.7 ) & \\
& CCSD(T)\fnm[1] & 199.9 (-27.9 ) & 216.3 (-11.5 ) & 222.8 (-5.0 ) & 225.0 (-2.8 ) & 227.2 \\
& CCSD(T)+LDA\fnm[1] & 216.3 (-11.5 ) & 224.8 (-3.0 ) & 227.2 (-0.6 ) & 227.8 (+0.0 ) & \\
& 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 \\
(cc-pCVXZ) & exFCI+LDA\fnm[2] & 218.0 (-10.8 ) & 226.8 (-2.0 ) & 229.1 (+0.3 ) & 229.4 (+0.6 ) & \\
& exFCI+PBE\fnm[2] & 226.4 (-2.4 ) & 228.2 (-0.6 ) & 229.1 (+0.3 ) & 229.2 (+0.4 ) & \\ \\
\ce{O2} & exFCI\fnm[1] & 105.2 (-14.8 ) & 114.5 (-5.5 ) & 118.0 (-2.0 ) & 119.1 (-0.9 ) & 120.0 \\
(cc-pVXZ) & exFCI+LDA\fnm[1] & 112.4 (-7.6 ) & 118.4 (-1.6 ) & 120.2 (+0.2 ) & 120.4 (+0.4 ) & \\
& 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 \\
& CCSD(T)+LDA\fnm[1] & 110.6 (-9.4 ) & 117.2 (-2.8 ) & 119.2 (-0.8 ) & 119.8 (-0.2 ) & \\
& CCSD(T)+PBE\fnm[1] & 115.1 (-4.9 ) & 118.0 (-2.0 ) & 119.3 (-0.7 ) & 119.8 (-0.2 ) & \\ \\
\ce{F2} & exFCI\fnm[1] & 26.7 (-12.3 ) & 35.1 (-3.9 ) & 37.1 (-1.9 ) & 38.0 (-1.0 ) & 39.0 \\
(cc-pVXZ) & exFCI+LDA\fnm[1] & 30.4 (-8.6 ) & 37.2 (-1.8 ) & 38.4 (-0.6 ) & 38.9 (-0.1 ) & \\
& exFCI+PBE\fnm[1] & 33.1 (-5.9 ) & 37.9 (-1.1 ) & 38.5 (-0.5 ) & 38.9 (-0.1 ) & \\
& CCSD(T)\fnm[1] & 25.7 (-12.5 ) & 34.4 (-3.8 ) & 36.5 (-1.7 ) & 37.4 (-0.8 ) & 38.2 \\
& CCSD(T)+LDA\fnm[1] & 29.2 (-9.0 ) & 36.5 (-1.7 ) & 37.2 (-1.0 ) & 38.2 (+0.0 ) & \\
& CCSD(T)+PBE\fnm[1] & 31.5 (-6.7 ) & 37.1 (-1.1 ) & 37.8 (-0.4 ) & 38.2 (+0.0 ) & \\
\end{tabular}
\end{ruledtabular}
\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.}
\end{table*}
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%
\bibliography{G2-srDFT}
\end{document}