PTEROSOR/BSEdyn
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saving work C2H4 almost done

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Pierre-Francois Loos 2020-05-21 13:26:49 +02:00
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commit 27da8b72a1
1 changed files with 6 additions and 6 deletions
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BSEdyn.tex
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@ -716,9 +716,9 @@ All the BSE calculations have been performed with our locally developed $GW$ sof
\ce{HNO} & $^1A''(n \ra \pis)$ & 11.71 & 2.46 & 1.98 & -0.48 & 1.035 & & & & & & 1.80 & 1.68 & 1.76 & 1.74 & 1.75 \\ \ce{HNO} & $^1A''(n \ra \pis)$ & 11.71 & 2.46 & 1.98 & -0.48 & 1.035 & & & & & & 1.80 & 1.68 & 1.76 & 1.74 & 1.75 \\
& $^1A'$(R) & & 7.05 & 7.01 & -0.037 & 1.003 & & & & & & 5.81 & 5.73 & 6.30 & 5.72 & 6.26 \\ & $^1A'$(R) & & 7.05 & 7.01 & -0.037 & 1.003 & & & & & & 5.81 & 5.73 & 6.30 & 5.72 & 6.26 \\
\\ \\
\ce{C2H4} & $^1B_{3u}(\pi \ra 3s)$ & 11.49 & 7.64 & & & & & & & & & 7.35 & 7.34 & 7.42 & 7.29 & 7.35 \\ \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 & 7.35 \\
& $^1B_{1u}(\pi \ra \pis)$ & & 8.18 & & & & & & & & & 7.95 & 7.91 & 8.02 & 7.92 & 7.91 \\ & $^1B_{1u}(\pi \ra \pis)$ & & 8.18 & 8.03 & -0.15 & 1.022 & & & & & & 7.95 & 7.91 & 8.02 & 7.92 & 7.91 \\
& $^1B_{1g}(\pi \ra 3p)$ & & 8.29 & & & & & & & & & 8.01 & 7.99 & 8.08 & 7.95 & 8.03 \\ & $^1B_{1g}(\pi \ra 3p)$ & & 8.29 & 8.26 & -0.03 & 1.003 & & & & & & 8.01 & 7.99 & 8.08 & 7.95 & 8.03 \\
\\ \\
\ce{CH2O} & $^1A_2(n \ra \pis)$ & 12.00 & 5.03 & 4.68 & -0.35 & 1.027 & & & & & & 4.04 & 3.92 & 4.01 & 4.07 & 3.97 \\ \ce{CH2O} & $^1A_2(n \ra \pis)$ & 12.00 & 5.03 & 4.68 & -0.35 & 1.027 & & & & & & 4.04 & 3.92 & 4.01 & 4.07 & 3.97 \\
& $^1B_2(n \ra 3s)$ & & 7.87 & 7.85 & -0.02 & 1.001 & & & & & & 6.64 & 6.50 & 7.23 & 6.56 & 7.18 \\ & $^1B_2(n \ra 3s)$ & & 7.87 & 7.85 & -0.02 & 1.001 & & & & & & 6.64 & 6.50 & 7.23 & 6.56 & 7.18 \\
@ -764,9 +764,9 @@ All the BSE calculations have been performed with our locally developed $GW$ sof
\ce{HNO} & $^3A''(n \ra \pis)$ & 11.71 & 3.05 & 2.35 & -0.71 & 1.069 & & & & & & 0.91 & 0.78 & 0.85 & 0.84 & 0.88 \\ \ce{HNO} & $^3A''(n \ra \pis)$ & 11.71 & 3.05 & 2.35 & -0.71 & 1.069 & & & & & & 0.91 & 0.78 & 0.85 & 0.84 & 0.88 \\
& $^3A'(\pi \ra \pis)$ & & 6.69 & 6.70 & 0.01 & 1.000 & & & & & & 5.72 & 5.46 & 5.49 & 5.44 & 5.59 \\ & $^3A'(\pi \ra \pis)$ & & 6.69 & 6.70 & 0.01 & 1.000 & & & & & & 5.72 & 5.46 & 5.49 & 5.44 & 5.59 \\
\\ \\
\ce{C2H4} & $^3B_{1u}(\pi \ra \pis)$ & 11.49 & & & & & & & & & & 4.62 & 4.59 & 4.46 & 4.59 & 4.53 \\ \ce{C2H4} & $^3B_{1u}(\pi \ra \pis)$ & 11.49 & 6.54 & & & & & & & & & 4.62 & 4.59 & 4.46 & 4.59 & 4.53 \\
& $^3B_{3u}(\pi \ra 3s)$ & & & & & & & & & & & 7.26 & 7.23 & 7.29 & 7.19 & 7.24 \\ & $^3B_{3u}(\pi \ra 3s)$ & & 7.61 & & & & & & & & & 7.26 & 7.23 & 7.29 & 7.19 & 7.24 \\
& $^3B_{1g}(\pi \ra 3p)$ & & & & & & & & & & & 7.97 & 7.95 & 8.03 & 7.91 & 7.98 \\ & $^3B_{1g}(\pi \ra 3p)$ & & 8.34 & & & & & & & & & 7.97 & 7.95 & 8.03 & 7.91 & 7.98 \\
\\ \\
\ce{CH2O} & $^3A_2(n \ra \pis)$ & 12.00 & 5.53 & 5.05 & -0.47 & 1.049 & & & & & & 3.58 & 3.46 & 3.56 & 3.59 & 3.57 \\ \ce{CH2O} & $^3A_2(n \ra \pis)$ & 12.00 & 5.53 & 5.05 & -0.47 & 1.049 & & & & & & 3.58 & 3.46 & 3.56 & 3.59 & 3.57 \\
& $^3A_1(\pi \ra \pis)$ & & 8.15 & 7.32 & -0.83 & 1.067 & & & & & & 6.27 & 6.20 & 5.97 & 6.30 & 6.05 \\ & $^3A_1(\pi \ra \pis)$ & & 8.15 & 7.32 & -0.83 & 1.067 & & & & & & 6.27 & 6.20 & 5.97 & 6.30 & 6.05 \\