diff --git a/BSEdyn.tex b/BSEdyn.tex index 4043ceb..4e2c438 100644 --- a/BSEdyn.tex +++ b/BSEdyn.tex @@ -862,9 +862,9 @@ In accordance with the success of the dTDA, the remaining calculations of the pr & 5.81 & 5.73 & 6.30 & 5.72 & 6.27 \\ % & 5.63 & 5.85 & 6.22 & 5.94 & 6.33 \\ \\ - \ce{C2H2} & $^1\Sigma_{u}^-(\pi \ra \pis)$ & & & & & + \ce{C2H2} & $^1\Sigma_{u}^-(\pi \ra \pis)$ & 12.28 & 7.37 & 7.05 & -0.32 & 1.026 & 7.28 & 7.24 & 7.15 & 7.26 & 7.10 \\ - & $^1\Delta_{u}(\pi \ra \pis)$ & & & & & + & $^1\Delta_{u}(\pi \ra \pis)$ & & 7.74 & 7.46 & -0.29 & 1.025 & 7.62 & 7.56 & 7.48 & 7.59 & 7.44\\ \\ %T2: check state ordering in BSE calculation @@ -934,11 +934,11 @@ In accordance with the success of the dTDA, the remaining calculations of the pr & 5.72 & 5.46 & 5.49 & 5.44 & 5.61 \\ % & 4.73 & 4.46 & 5.27 & 4.55 & 4.57 \\ \\ - \ce{C2H2} & $^3\Sigma_{u}^+(\pi \ra \pis)$ & & & & & + \ce{C2H2} & $^3\Sigma_{u}^+(\pi \ra \pis)$ & 12.28 & 7.22 & 6.48 & -0.73 & 1.056 & 5.79 & 5.75 & 5.45 & 5.76 & 5.53 \\ - & $^3\Delta_{u}(\pi \ra \pis)$ & & & & & + & $^3\Delta_{u}(\pi \ra \pis)$ & & 7.70 & 7.08 & -0.62 & 1.053 & 6.62 & 6.57 & 6.41 & 6.60 & 6.40 \\ - & $^3\Sigma_{u}^-(\pi \ra \pis)$ & & & & & + & $^3\Sigma_{u}^-(\pi \ra \pis)$ & & 8.16 & 7.66 & -0.51 & 1.049 & 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