diff --git a/Data/.DS_Store b/Data/.DS_Store index c919b33..62ddcdf 100644 Binary files a/Data/.DS_Store and b/Data/.DS_Store differ diff --git a/Manuscript/Ex-srDFT.tex b/Manuscript/Ex-srDFT.tex index 03e6476..a02ef93 100644 --- a/Manuscript/Ex-srDFT.tex +++ b/Manuscript/Ex-srDFT.tex @@ -369,6 +369,70 @@ The FC density-based correction is used consistently with the FC approximation i & \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ} \\ \hline + Ammonia & $1\,^{1}A_{1} \ra 1\,^{1}A_{2}$ & Ryd. & 6.66 & -0.18 & -0.07 & -0.02 + & -0.04 & -0.02 & 0.00 + & -0.07 & -0.03 & 0.00 + & -0.07 & -0.03 & 0.00 + \\ + & $1\,^{1}A_{1} \ra 1\,^{1}E$ & Ryd. & 8.21 & -0.13 & -0.05 & 0.01 + & 0.01 & 0.00 & 0.04 + & -0.03 & -0.01 & 0.03 + & -0.03 & 0.00 & 0.03 + \\ + & $1\,^{1}A_{1} \ra 2\,^{1}A_{1}$ & Ryd. & 8.65 & 1.03 & 0.68 & 0.49 + & 1.17 & 0.73 & 0.75 + & 1.13 & 0.72 & 0.74 + & 1.13 & 0.71 & 0.78 + \\ + & $1\,^{1}A_{1} \ra 2\,^{1}A_{2}$ & Ryd. & 8.65 & 1.22 & 0.77 & 0.60 + & 1.17 & 0.73 & 0.75 + & 1.13 & 0.72 & 0.74 + & 1.13 & 0.71 & 0.78 + \\ + & $1\,^{1}A_{1} \ra 1\,^{3}A_{2}$ & Ryd. & 9.19 & -0.18 & -0.06 & -0.02 + & 1.36 & 0.83 & 0.63 + & 1.33 & 0.81 & 0.62 + & 1.32 & 0.81 & 0.61 + \\ + \\ + Carbon dimer\fnm[1] & $1\,^{1}\Sigma_g^+ \ra 1\,^{1}\Delta_g$ & Val. & 2.06 & 0.15 & 0.03 & 0.00 + & 0.02 & -0.02 & -0.02 + & 0.13 & 0.02 & 0.00 + & 0.15 & 0.03 & 0.00 + \\ + & $1\,^{1}\Sigma_g^+ \ra 2\,^{1}\Sigma_g^+$ & Val. & 2.40 & 0.10 & 0.02 & 0.00 + & 0.02 & -0.03 & -0.02 + & 0.09 & 0.01 & 0.00 + & 0.11 & 0.02 & 0.00 + \\ + \\ + Hydrogen chloride& ${}^1\Sigma \ra {}^1\Pi$ & CT\fnm[2] & 7.86 & -0.04 & -0.02 & 0.02 + & 0.13 & 0.06 & 0.06 + & 0.11 & 0.04 & 0.05 + & 0.10 & 0.05 & 0.06 + \\ + \\ + Hydrogen sulfide & $1\,^{1}A_1 \ra 1\,^{1}A_2$ & Ryd. & 6.10 & 0.00 & 0.08 & 0.05 + & 0.15 & 0.12 & 0.07 + & 0.14 & 0.11 & 0.07 + & 0.14 & 0.11 & 0.07 + \\ + & $1\,^{1}A_1 \ra 1\,^{1}B_1$ & Ryd. & 6.29 & 0.00 & -0.05 & 0.00 + & -0.12 & 0.01 & 0.03 + & -0.14 & 0.00 & 0.03 + & -0.14 & 0.01 & 0.03 + \\ + & $1\,^{1}A_1 \ra 1\,^{3}A_2$ & Ryd. & 5.74 & 0.01 & 0.07 & 0.05 + & 0.18 & 0.12 & 0.08 + & 0.20 & 0.13 & 0.08 + & 0.19 & 0.13 & 0.08 + \\ + & $1\,^{1}A_1 \ra 1\,^{3}B_1$ & Ryd. & 5.94 & -0.04 & -0.05 & -0.01 + & 0.07 & 0.02 & 0.03 + & 0.09 & 0.03 & 0.03 + & 0.07 & 0.04 & 0.04 + \\ + \\ Water & $1\,^{1}A_1 \ra 1\,^{1}B_1$ & Ryd. & 7.70 & -0.17 & -0.07 & -0.02 & 0.01 & 0.00 & 0.02 & -0.02 & -0.01 & 0.00 @@ -398,63 +462,9 @@ The FC density-based correction is used consistently with the FC approximation i & 0.07 & 0.02 & 0.03 & 0.09 & 0.03 & 0.03 & 0.06 & 0.03 & 0.04 - \\ - \\ - Carbon dimer\fnm[1] & $1\,^{1}\Sigma_g^+ \ra 1\,^{1}\Delta_g$ & Val. & 2.06 & 0.15 & 0.03 & 0.00 - & 0.02 & -0.02 & -0.02 - & 0.13 & 0.02 & 0.00 - & 0.15 & 0.03 & 0.00 - \\ - & $1\,^{1}\Sigma_g^+ \ra 2\,^{1}\Sigma_g^+$ & Val. & 2.40 & 0.10 & 0.02 & 0.00 - & 0.02 & -0.03 & -0.02 - & 0.09 & 0.01 & 0.00 - & 0.11 & 0.02 & 0.00 - \\ - \\ - Hydrogen sulfide & $1\,^{1}A_1 \ra 1\,^{1}A_2$ & Ryd. & 6.10 & 0.19 & 0.08 & 0.05 - & 0.34 & 0.12 & 0.07 - & 0.33 & 0.11 & 0.07 - & 0.33 & 0.11 & 0.07 - \\ - & $1\,^{1}A_1 \ra 1\,^{1}B_1$ & Ryd. & 6.29 & -0.19 & -0.05 & 0.00 - & -0.12 & 0.01 & 0.03 - & -0.14 & 0.00 & 0.03 - & -0.14 & 0.01 & 0.03 - \\ - & $1\,^{1}A_1 \ra 1\,^{3}A_2$ & Ryd. & 5.74 & 0.16 & 0.07 & 0.05 - & 0.33 & 0.12 & 0.08 - & 0.35 & 0.13 & 0.08 - & 0.34 & 0.34 & 0.08 - \\ - & $1\,^{1}A_1 \ra 1\,^{3}B_1$ & Ryd. & 5.94 & -0.19 & -0.05 & -0.01 - & -0.08 & 0.02 & 0.03 - & -0.06 & 0.03 & 0.03 - & -0.08 & 0.04 & 0.04 - \\ - \\ - Ammonia & $1\,^{1}A_{1} \ra 1\,^{1}A_{2}$ & Ryd. & 6.66 & -0.18 & -0.07 & -0.02 - & -0.04 & -0.02 & 0.00 - & -0.07 & -0.03 & 0.00 - & -0.07 & -0.03 & 0.00 - \\ - & $1\,^{1}A_{1} \ra 2\,^{1}A_{1}$ & Ryd. & 8.65 & 1.03 & 0.68 & 0.49 - & 1.17 & 0.73 & 0.75 - & 1.13 & 0.72 & 0.74 - & 1.13 & 0.71 & 0.78 - \\ - & $1\,^{1}A_{1} \ra 1\,^{3}A_{2}$ & Ryd. & 6.37 & -0.18 & -0.06 & -0.02 - & -0.03 & 0.00 & 0.03 - & -0.07 & 0.02 & 0.00 - & -0.07 & -0.01 & 0.00 - \\ - \\ - Hydrogen chloride& ${}^1\Sigma \ra {}^1\Pi$ & CT\fnm[2] & 7.86 & -0.04 & -0.02 & 0.02 - & 0.13 & 0.06 & 0.06 - & 0.11 & 0.04 & 0.05 - & 0.10 & 0.05 & 0.06 \end{tabular} \end{ruledtabular} - \fnt[1]{Doubly-excited states of $(\pi,\pi) \ra (\pis,\pis)$ character.} + \fnt[1]{Doubly-excited states of $(\pi,\pi) \ra (\si,\si)$ character.} \fnt[2]{CT stands for charge transfer.} \end{table*} \end{squeezetable} @@ -488,9 +498,9 @@ The FC density-based correction is used consistently with the FC approximation i & 0.11 & 0.00 \\ & $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{1}\Delta_{u}$ & Val. & 7.44 & 0.07 & 0.00 - & 0.04 & - & 0.12 & - & 0.11 & + & 0.04 & -0.01 + & 0.12 & 0.02 + & 0.11 & 0.02 \\ & $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{3}\Sigma_{u}^{+}$ & Val. & 5.56 & -0.06 & -0.03 & 0.07 & 0.02 @@ -498,9 +508,9 @@ The FC density-based correction is used consistently with the FC approximation i & 0.02 & 0.00 \\ & $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{3}\Delta_{u}$ & Val. & 6.40 & 0.06 & 0.00 - & 0.10 & - & 0.14 & - & 0.12 & + & 0.10 & 0.02 + & 0.14 & 0.03 + & 0.12 & 0.03 \\ & $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{3}\Sigma_{u}^{-}$ & Val. & 7.09 & 0.05 & -0.01 & & 0.00 @@ -509,24 +519,34 @@ The FC density-based correction is used consistently with the FC approximation i \\ \\ Ethylene & $1\,^{1}A_{1g} \ra 1\,^{1}B_{3u}$ & Ryd. & 7.43 & -0.12 & -0.04 - & -0.05 & -0.01 - & -0.04 & -0.01 - & -0.02 & 0.00 + & -0.05 & -0.01 + & -0.04 & -0.01 + & -0.02 & 0.00 \\ & $1\,^{1}A_{1g} \ra 1\,^{1}B_{1u}$ & Val. & 7.92 & 0.01 & 0.01 - & 0.00 & 0.00 - & 0.06 & 0.03 - & 0.06 & 0.03 + & 0.00 & 0.00 + & 0.06 & 0.03 + & 0.06 & 0.03 \\ & $1\,^{1}A_{1g} \ra 1\,^{1}B_{1g}$ & Ryd. & 8.10 & -0.1 & -0.02 - & -0.03 & 0.00 - & -0.02 & 0.00 - & 0.00 & 0.01 + & -0.03 & 0.00 + & -0.02 & 0.00 + & 0.00 & 0.01 \\ & $1\,^{1}A_{1g} \ra 1\,^{3}B_{1u}$ & Val. & 4.54 & 0.01 & 0.00 - & 0.07 & 0.03 - & 0.10 & 0.04 - & 0.08 & 0.04 + & 0.07 & 0.03 + & 0.10 & 0.04 + & 0.08 & 0.04 + \\ + & $1\,^{1}A_{1g} \ra 1\,^{3}B_{3u}$ & Val. & 7.28 & -0.12 & -0.04 + & -0.03 & 0.00 + & 0.00 & 0.00 + & 0.00 & 0.02 + \\ + & $1\,^{1}A_{1g} \ra 1\,^{3}B_{1g}$ & Val. & 8.00 & -0.07 & -0.01 + & 0.01 & 0.03 + & 0.04 & 0.03 + & 0.05 & 0.04 \\ \\ Formaldehyde& $1\,^{1}A_{1} \ra 1\,^{1}A_{2}$ & Val. & 3.97 & 0.02 & 0.01