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Anthony Scemama 2020-07-22 16:09:45 +02:00
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@ -582,37 +582,38 @@ of the RSDFT-CIPSI trial wave functions for energy differences.
%\begin{squeezetable}
\begin{table*}
\caption{Mean absolute deviations obtained with the different
\caption{Mean absolute deviations (MAD), mean unsigned deviations
(MUD) and standard deviations (SD) obtained with the different
methods and basis sets.}
\label{tab:mad}
\begin{ruledtabular}
\begin{tabular}{ll rrr rrr rrr}
Method & \(\mu\) & \phantom{} & VDZ-BFD & \phantom{} & \phantom{} & VTZ-BFD & \phantom{} & \phantom{} & VTZ-BFD & \phantom{} \\
\phantom{} & \phantom{} & MAD & MUD & SD & MAD & MUD & SD & MAD & MUD & SD \\
Method & \(\mu\) & \phantom{} & VDZ-BFD & \phantom{} & \phantom{} & VTZ-BFD & \phantom{} & \phantom{} & VQZ-BFD & \phantom{} \\
\phantom{} & \phantom{} & MAD & MUD & SD & MAD & MUD & SD & MAD & MUD & SD \\
\hline
PBE & 0 & 5.02 & & & 4.57 & & & 5.31 & & \\
BLYP & 0 & 9.53 & & & 5.58 & & & 5.86 & & \\
PBE0 & 0 & 11.20 & & & 6.40 & & & 6.28 & & \\
B3LYP & 0 & 11.27 & & & 7.27 & & & 6.75 & & \\
PBE & 0 & 5.02 & -3.70 & 6.04 & 4.57 & 1.00 & 5.32 & 5.31 & 0.79 & 6.27 \\
BLYP & 0 & 9.53 & -9.21 & 7.91 & 5.58 & -4.44 & 5.80 & 5.86 & -4.47 & 6.43 \\
PBE0 & 0 & 11.20 & -10.98 & 8.68 & 6.40 & -5.78 & 5.49 & 6.28 & -5.65 & 5.08 \\
B3LYP & 0 & 11.27 & -10.98 & 9.59 & 7.27 & -5.77 & 6.63 & 6.75 & -5.53 & 6.09 \\
\hline
CCSD(T) & \(\infty\) & 24.10 & & & 9.11 & & & 4.52 & & \\
CCSD(T) & \(\infty\) & 24.10 & -23.96 & 13.03 & 9.11 & -9.10 & 5.55 & 4.52 & -4.38 & 3.60 \\
\hline
RSDFT-CIPSI & 0 & 10.08 & & & 6.31 & & & 6.35 & & \\
\phantom{} & 1/4 & 5.55 & & & 4.58 & & & 5.48 & & \\
\phantom{} & 1/2 & 13.42 & & & 6.77 & & & 6.35 & & \\
\phantom{} & 1 & 17.07 & & & 9.06 & & & \phantom{} & & \\
\phantom{} & 2 & 19.20 & & & \phantom{} & & & \phantom{} & & \\
\phantom{} & 5 & 22.93 & & & \phantom{} & & & \phantom{} & & \\
\phantom{} & \(\infty\) & 23.62 & & & \phantom{} & & & \phantom{} & & \\
RSDFT-CIPSI & 0 & 10.08 & 3.22 & 30.51(*) & 6.31 & 0.91 & 7.93 & 6.35 & 3.88 & 7.20 \\
\phantom{} & 1/4 & 5.55 & -4.66 & 5.52 & 4.58 & 1.06 & 5.72 & 5.48 & 1.52 & 6.93 \\
\phantom{} & 1/2 & 13.42 & -13.27 & 7.36 & 6.77 & -6.71 & 4.56 & 6.35 & -5.89 & 5.18 \\
\phantom{} & 1 & 17.07 & -16.92 & 9.83 & 9.06 & -9.06 & 5.88 & --- & --- & --- \\
\phantom{} & 2 & 19.20 & -19.05 & 10.91 & --- & --- & --- & --- & --- & --- \\
\phantom{} & 5 & 22.93 & -22.79 & 13.24 & --- & --- & --- & --- & --- & --- \\
\phantom{} & \(\infty\) & 23.62 & -23.48 & 12.81 & --- & --- & --- & --- & --- & --- \\
\hline
DMC@RSDFT-CIPSI & 0 & 5.07\(\pm\)0.44 & & & 3.52\(\pm\)0.19 & & & 3.16\(\pm\)0.26 & & \\
\phantom{} & 1/4 & 4.04\(\pm\)0.37 & & & 3.39\(\pm\)0.77 & & & 2.90\(\pm\)0.25 & & \\
\phantom{} & 1/2 & 3.74\(\pm\)0.35 & & & 2.46\(\pm\)0.18 & & & 2.06\(\pm\)0.35 & & \\
\phantom{} & 1 & 5.42\(\pm\)0.29 & & & 4.38\(\pm\)0.94 & & & \phantom{} & & \\
\phantom{} & 2 & 5.98\(\pm\)0.83 & & & \phantom{} & & & \phantom{} & & \\
\phantom{} & 5 & 6.18\(\pm\)0.84 & & & \phantom{} & & & \phantom{} & & \\
\phantom{} & \(\infty\) & 7.38\(\pm\)1.08 & & & \phantom{} & & & \phantom{} & & \\
\phantom{} & Opt. & 5.84\(\pm\)1.75 & & & \phantom{} & & & \phantom{} & & \\
DMC@RSDFT-CIPSI & 0 & 5.07(44) & -4.08(\phantom{0.}44) & 6.59 & 3.52(19) & -1.03(19) & 4.39 & 3.16(26) & -0.12(26) & 4.12 \\
\phantom{} & 1/4 & 4.04(37) & -3.13(\phantom{0.}37) & 4.88 & 3.39(77) & -0.59(77) & 4.44 & 2.90(25) & 0.25(25) & 3.74 \\
\phantom{} & 1/2 & 3.74(35) & -3.53(\phantom{0.}35) & 4.03 & 2.46(18) & -1.72(18) & 3.02 & 2.06(35) & -0.44(35) & 2.74 \\
\phantom{} & 1 & 5.42(29) & -5.14(\phantom{0.}29) & 4.55 & 4.38(94) & -4.24(94) & 5.11 & --- & --- & --- \\
\phantom{} & 2 & 5.98(83) & -5.91(\phantom{0.}83) & 4.79 & --- & --- & --- & --- & --- & --- \\
\phantom{} & 5 & 6.18(84) & -6.13(\phantom{0.}84) & 4.87 & --- & --- & --- & --- & --- & --- \\
\phantom{} & \(\infty\) & 7.38(1.08) & -7.38(1.08) & 5.67 & --- & --- & --- & --- & --- & --- \\
\phantom{} & Opt. & 5.84(1.75) & -5.63(1.75) & 4.79 & --- & --- & --- & --- & --- & --- \\
\end{tabular}
\end{ruledtabular}
\end{table*}