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saving work C2H2

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Pierre-Francois Loos 2020-06-07 10:14:33 +02:00
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commit 3b0b45df39
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BSEdyn.tex
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@ -862,6 +862,11 @@ In accordance with the success of the dTDA, the remaining calculations of the pr
& 5.81 & 5.73 & 6.30 & 5.72 & 6.27 \\ & 5.81 & 5.73 & 6.30 & 5.72 & 6.27 \\
% & 5.63 & 5.85 & 6.22 & 5.94 & 6.33 \\ % & 5.63 & 5.85 & 6.22 & 5.94 & 6.33 \\
\\ \\
\ce{C2H2} & $^1\Sigma_{u}^-(\pi \ra \pis)$ & & & & &
& 7.28 & 7.24 & 7.15 & 7.26 & 7.10 \\
& $^1\Delta_{u}(\pi \ra \pis)$ & & & & &
& 7.62 & 7.56 & 7.48 & 7.59 & 7.44\\
\\
%T2: check state ordering in BSE calculation %T2: check state ordering in BSE calculation
\ce{C2H4} & $^1B_{3u}(\pi \ra 3s)$ & 11.49 & 7.64 & 7.62 & -0.03 & 1.004 \ce{C2H4} & $^1B_{3u}(\pi \ra 3s)$ & 11.49 & 7.64 & 7.62 & -0.03 & 1.004
& 7.35 & 7.34 & 7.42 & 7.29 & 7.39 \\ & 7.35 & 7.34 & 7.42 & 7.29 & 7.39 \\
@ -929,6 +934,13 @@ In accordance with the success of the dTDA, the remaining calculations of the pr
& 5.72 & 5.46 & 5.49 & 5.44 & 5.61 \\ & 5.72 & 5.46 & 5.49 & 5.44 & 5.61 \\
% & 4.73 & 4.46 & 5.27 & 4.55 & 4.57 \\ % & 4.73 & 4.46 & 5.27 & 4.55 & 4.57 \\
\\ \\
\ce{C2H2} & $^3\Sigma_{u}^+(\pi \ra \pis)$ & & & & &
& 5.79 & 5.75 & 5.45 & 5.76 & 5.53 \\
& $^3\Delta_{u}(\pi \ra \pis)$ & & & & &
& 6.62 & 6.57 & 6.41 & 6.60 & 6.40 \\
& $^3\Sigma_{u}^-(\pi \ra \pis)$ & & & & &
& 7.31 & 7.27 & 7.12 & 7.29 & 7.08 \\
\\
\ce{C2H4} & $^3B_{1u}(\pi \ra \pis)$ & 11.49 & 6.54 & 5.85 & -0.69 & 1.065 \ce{C2H4} & $^3B_{1u}(\pi \ra \pis)$ & 11.49 & 6.54 & 5.85 & -0.69 & 1.065
& 4.62 & 4.59 & 4.46 & 4.59 & 4.54 \\ & 4.62 & 4.59 & 4.46 & 4.59 & 4.54 \\
% & 4.07 & 3.84 & 4.54 & 3.92 & 3.55 \\ % & 4.07 & 3.84 & 4.54 & 3.92 & 3.55 \\