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Pierre-Francois Loos 2020-02-08 07:58:15 +01:00
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8
BSE-PES.tex
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@ -539,10 +539,10 @@ The error (in \%) compared to the reference CC3 values are reported in square br
& $\Ec$ & 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{(2.043)} & \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[$-0.50\%$] & 2.041[$-1.64\%$] & 2.104[$-1.50\%$] & \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[$-13.60\%$] & 416.315[$-12.83\%$] & 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[$+0.00\%$] \\
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[$-1.00\%$] & \gb{(2.563)} \\
& $\Ec$ & 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[$-10.82\%$] & 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[$-1.09\%$] & \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[$+0.00\%$] \\
\end{tabular}
\end{ruledtabular}
\end{table*}

4
SI/BSE-PES-SI.tex
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@ -214,10 +214,10 @@ When irregularities appear in the PES, the values are reported in parenthesis an
& cc-pVQZ & 1.382 & 2.997 & (2.965) &\gb{(2.389)} &\gb{(2.045)} &\gb{(2.110)} &\gb{(2.367)} & (2.571) \\
RPAx@HF & cc-pVDZ & 1.428 & 3.040 & 2.998 & 2.424 & 2.077 & 2.130 & 2.417 & 2.611 \\
& cc-pVTZ & 1.395 & 3.003 & 2.943 & 2.400 & 2.046 & 2.110 & 2.368 & 2.568 \\
& cc-pVQZ & 1.394 & 3.011 & 2.944 & 2.391 &\gb{(2.041)} &\gb{(2.105)} &\gb{(2.367)} &\gb{(2.563)} \\
& cc-pVQZ & 1.394 & 3.011 & 2.944 & 2.391 & 2.041 & 2.104 & 2.366 &\gb{(2.563)} \\
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 &\gb{(2.042)} &\gb{(2.104)} &\gb{(2.365)} &\gb{(2.571)} \\
& cc-pVQZ & 1.386 & 2.994 & 2.946 & 2.382 & 2.042 & 2.103 & 2.364 &\gb{(2.571)} \\
\end{tabular}
\end{ruledtabular}
\end{table*}