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Pierre-Francois Loos 2019-12-13 10:27:14 +01:00
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Manuscript/srDFT_SC.tex
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@ -664,9 +664,9 @@ Also, as the frozen-core approximation is used in all our selected CI calculatio
\label{tab:d0}
\caption{Atomization energies $D_0$ (in mHa) and associated errors (in square brackets) with respect to the estimated exact values computed at different approximation levels with various basis sets.}
\begin{ruledtabular}
\begin{tabular}{llcccc}
\begin{tabular}{lrdddd}
System & Basis set & MRCI+Q\fnm[1] & (MRCI+Q)+$\pbeuegXi$ & (MRCI+Q)+$\pbeontXi$ & (MRCI+Q)+$\pbeontns$ \\
System & \tabc{Basis set} & \tabc{MRCI+Q\fnm[1]} & \tabc{(MRCI+Q)+$\pbeuegXi$} & \tabc{(MRCI+Q)+$\pbeontXi$} & \tabc{(MRCI+Q)+$\pbeontns$} \\
\hline
\ce{H10} & cc-pVDZ & 622.1 [43.3] & 642.6 [22.8] & 649.2 [16.2] & 649.5 [15.9] \\
& cc-pVTZ & 655.2 [10.2] & 661.9 [3.5] & 666.0 [-0.6] & 666.0 [-0.6] \\
@ -674,26 +674,26 @@ Also, as the frozen-core approximation is used in all our selected CI calculatio
%\cline{2-6}
& &\multicolumn{4}{c}{Estimated exact:\fnm[1] 665.4} \\[0.2cm]
\hline
& & FCI & FCI+$\pbeuegXi$ & FCI+$\pbeontXi$ & FCI+$\pbeontns$\\
& & \tabc{FCI} & \tabc{FCI+$\pbeuegXi$} & \tabc{FCI+$\pbeontXi$} & \tabc{FCI+$\pbeontns$}\\
\hline
\ce{C2} & aug-cc-pVDZ & 204.6 [29.5] & 218.0 [16.1] & 217.4 [16.7] & 217.0 [17.1] \\
& aug-cc-pVTZ & 223.4 [10.9] & 228.1 [6.0] & 228.6 [5.5] & 226.5 [5.6] \\[0.1cm]
%\cline{2-6}
& & \multicolumn{4}{c}{Estimated exact:\fnm[2] 234.1} \\[0.2cm]
\hline
& & FCI & FCI+$\pbeuegXi$ & FCI+$\pbeontXi$ & FCI+$\pbeontns$\\
& & \tabc{FCI} & \tabc{FCI+$\pbeuegXi$} & \tabc{FCI+$\pbeontXi$} & \tabc{FCI+$\pbeontns$}\\
\hline
\ce{N2} & aug-cc-pVDZ & 321.9 [40.8] & 356.2 [6.5] & 355.5 [7.2] & 354.6 [8.1] \\
& aug-cc-pVTZ & 348.5 [14.2] & 361.5 [1.2] & 363.5 [-0.5] & 363.2 [-0.3] \\[0.1cm]
& & \multicolumn{4}{c}{Estimated exact:\fnm[2] 362.7} \\[0.2cm]
\hline
& & FCI & FCI+$\pbeuegXi$ & FCI+$\pbeontXi$ & FCI+$\pbeontns$\\
& & \tabc{FCI} & \tabc{FCI+$\pbeuegXi$} & \tabc{FCI+$\pbeontXi$} & \tabc{FCI+$\pbeontns$}\\
\hline
\ce{O2} & aug-cc-pVDZ & 171.4 [20.5] & 187.6 [4.3] & 187.6 [4.3] & 187.1 [4.8] \\
& aug-cc-pVTZ & 184.5 [7.4] & 190.3 [1.6] & 191.2 [0.7] & 191.0 [0.9] \\[0.1cm]
& & \multicolumn{4}{c}{Estimated exact:\fnm[2] 191.9} \\[0.2cm]
\hline
& & FCI & FCI+$\pbeuegXi$ & FCI+$\pbeontXi$ & FCI+$\pbeontns$\\
& & \tabc{FCI} & \tabc{FCI+$\pbeuegXi$} & \tabc{FCI+$\pbeontXi$} & \tabc{FCI+$\pbeontns$}\\
\hline
\ce{F2} & aug-cc-pVDZ & 49.6 [12.6] & 54.8 [7.4] & 54.9 [7.3] & 54.8 [7.4] \\
& aug-cc-pVTZ & 59.3 [2.9] & 61.2 [1.0] & 61.5 [0.7] & 61.5 [0.7] \\[0.1cm]