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N2 RPA and RPAx

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Pierre-Francois Loos 2020-02-07 21:32:52 +01:00
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BSE-PES.tex
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@ -516,7 +516,7 @@ Graphs and tables for additional basis sets can be found in the {\SI}.
\begin{table*}
\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, the correlation energy is computed at its respective equilibrium bond length (\ie, $R = \Req$).
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.
The error (in \%) compared to the reference CC3 values are reported in square brackets.
}
@ -537,12 +537,12 @@ The error (in \%) compared to the reference CC3 values are reported in square br
& $\Ec$ & 33.164[$-17.87\%$] & 57.930[$-17.21\%$] & 372.997[$-2.79\%$] & 355.652[$-6.94\%$] & 477.951[$-3.33\%$] & 455.020[$-4.72\%$] & 421.600[$-5.78\%$] & 644.349[$-3.67\%$] \\
BSE@{\GOWO}@HF & $\Req$ & 1.399[$-0.21\%$] & 3.017[$-0.07\%$] & (2.974)[$+0.37\%$] & \gb{(2.408)} & \gb{(2.070)} & \gb{(2.130)} & \gb{(2.383)} & (2.640)[$-0.86\%$] \\
& $\Ec$ & 46.498[$+15.15\%$] & 78.075[$+11.58\%$] & 388.907[$+1.36\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] \\
RPA@{\GOWO}@HF & $\Req$ & 1.382[$-1.43\%$] & 2.997[$-0.73\%$] & (2.965)[$+0.07\%$] & \gb{(2.389)} & \gb{(2.045)} & \gb{(2.110)} & \gb{(2.367)} & (2.571)[$-3.45\%$] \\
RPA@{\GOWO}@HF & $\Req$ & 1.382[$-1.43\%$] & 2.997[$-0.73\%$] & (2.965)[$+0.07\%$] & \gb{(2.389)} & \gb{(2.043)} & \gb{(2.110)} & \gb{(2.367)} & (2.571)[$-3.45\%$] \\
& $\Ec$ & 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[$-0.50\%$] & \gb{(2.041)} & \gb{(2.105)} & \gb{(2.367)} & \gb{(2.563)} \\
& $\Ec$ & 37.886[$-6.18\%$] & 65.203[$-6.82\%$] & 343.604[$-10.45\%$] & 344.249[$-9.93\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] \\
RPA@HF & $\Req$ & 1.386[$-1.14\%$] & 2.994[$-0.83\%$] & 2.946[$-0.57\%$] & 2.382[$-0.87\%$] & \gb{(2.042)} & \gb{(2.104)} & \gb{(2.365)} & \gb{(2.571)} \\
& $\Ec$ & 57.332[$+41.98\%$] & 100.164[$+43.15\%$] & 465.905[$+21.43\%$] & 442.675[$+15.83\%$] & 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[$-1.64\%$] & \gb{(2.105)} & \gb{(2.367)} & \gb{(2.563)} \\
& $\Ec$ & 37.886[$-6.18\%$] & 65.203[$-6.82\%$] & 343.604[$-10.45\%$] & 344.249[$-9.93\%$] & 427.170[$-13.60\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] & 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[$-1.54\%$] & \gb{(2.365)} & \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[$+16.39\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] \\
\end{tabular}
\end{ruledtabular}
\end{table*}