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Pierre-Francois Loos 2020-02-08 23:19:35 +01:00
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6
BSE-PES.tex
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@ -518,7 +518,7 @@ Graphs and tables for additional basis sets can be found in the {\SI}.
\caption{
Equilibrium bond length $\Req$ (in bohr) and correlation energy $\Ec$ (in millihartree) for the ground state of diatomic molecules obtained with the cc-pVQZ basis set at various levels of theory.
For each system and each method, the correlation energy is computed at its respective equilibrium bond length (\ie, $R = \Req$).
When irregularities appear in the PES, the values are reported in parenthesis and they have been obtained by fitting a Morse potential to the PES.
When irregularities appear in the PES, the $\Req$ values are reported in parenthesis and they have been obtained by fitting a Morse potential to the PES.
The error (in \%) compared to the reference CC3 values are reported in square brackets.
}
\label{tab:Req}
@ -542,8 +542,8 @@ The error (in \%) compared to the reference CC3 values are reported in square br
& $\Ec$ & 57.567[$+42.56\%$] & 101.092[$+44.47\%$] & 473.053[$+23.29\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] \\
RPAx@HF & $\Req$ & 1.394[$-0.57\%$] & 3.011[$-0.26\%$] & 2.944[$-0.64\%$] & 2.391[$-0.50\%$] & 2.041[$-1.64\%$] & 2.104[$-1.50\%$] & 2.366[$-1.00\%$] & 2.565[$-3.68\%$] \\
& $\Ec$ & 37.886[$-6.18\%$] & 65.203[$-6.82\%$] & 343.604[$-10.45\%$] & 344.249[$-9.93\%$] & 427.170[$-13.60\%$] & 416.315[$-12.83\%$] & 399.060[$-10.82\%$] & 586.090[$-12.38\%$] \\
RPA@HF & $\Req$ & 1.386[$-1.14\%$] & 2.994[$-0.83\%$] & 2.946[$-0.57\%$] & 2.382[$-0.87\%$] & 2.042[$-1.59\%$] & 2.103[$-1.54\%$] & 2.364[$-1.09\%$] & \gb{(2.571)} \\
& $\Ec$ & 57.332[$+41.98\%$] & 100.164[$+43.15\%$] & 465.905[$+21.43\%$] & 442.675[$+15.83\%$] & 569.384[$+15.17\%$] & 555.857[$+16.39\%$] & 537.685[$+20.16\%$] & xxx.xxx[$+0.00\%$] \\
RPA@HF & $\Req$ & 1.386[$-1.14\%$] & 2.994[$-0.83\%$] & 2.946[$-0.57\%$] & 2.382[$-0.87\%$] & 2.042[$-1.59\%$] & 2.103[$-1.54\%$] & 2.364[$-1.09\%$] & 2.573[$-3.38\%$] \\
& $\Ec$ & 57.332[$+41.98\%$] & 100.164[$+43.15\%$] & 465.905[$+21.43\%$] & 442.675[$+15.83\%$] & 569.384[$+15.17\%$] & 555.857[$+16.39\%$] & 537.685[$+20.16\%$] & 781.323[$+16.81\%$] \\
\end{tabular}
\end{ruledtabular}
\end{table*}

2
SI/BSE-PES-SI.tex
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@ -217,7 +217,7 @@ When irregularities appear in the PES, the values are reported in parenthesis an
& cc-pVQZ & 1.394 & 3.011 & 2.944 & 2.391 & 2.041 & 2.104 & 2.366 & 2.565 \\
RPA@HF & cc-pVDZ & 1.431 & 3.021 & 2.999 & 2.424 & 2.083 & 2.134 & 2.416 & 2.623 \\
& cc-pVTZ & 1.388 & 2.978 & 2.939 & 2.396 & 2.045 & 2.110 & 2.362 & 2.579 \\
& cc-pVQZ & 1.386 & 2.994 & 2.946 & 2.382 & 2.042 & 2.103 & 2.364 &\gb{(2.571)} \\
& cc-pVQZ & 1.386 & 2.994 & 2.946 & 2.382 & 2.042 & 2.103 & 2.364 & 2.573 \\
\end{tabular}
\end{ruledtabular}
\end{table*}