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BSEdyn.tex
114
BSEdyn.tex
@ -676,6 +676,7 @@ All the BSE calculations have been performed with our locally developed $GW$ sof
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%%% TABLE I %%%
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\begin{squeezetable}
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\begin{table*}
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\caption{
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Singlet excitation energies (in eV) for various molecules obtained with the aug-cc-pVTZ basis set at various levels of theory.
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@ -684,25 +685,44 @@ All the BSE calculations have been performed with our locally developed $GW$ sof
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\label{tab:BigTabSi}
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}
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\begin{ruledtabular}
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\begin{tabular}{lldddddddddd}
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& & \mc{5}{c}{BSE@{\GOWO}@HF} \\
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\cline{3-7}
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\begin{tabular}{llddddddddddddddd}
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& & \mc{5}{c}{BSE@{\GOWO}@HF} & \mc{5}{c}{Wave function-based methods} & \mc{5}{c}{Density-based methods} \\
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\cline{3-7} \cline{8-12} \cline{13-17}
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Mol. & State & \tabc{$\Eg^{\GW}$} & \tabc{$\Om{m}{\stat}$} & \tabc{$\Om{m}{\dyn}$} & \tabc{$\Delta\Om{m}{\dyn}$} & \tabc{$Z_{m}$}
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& \tabc{CIS(D)} & \tabc{ADC(2)} & \tabc{CCSD} & \tabc{CC2} & \tabc{CC3} \\
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& \tabc{CIS(D)} & \tabc{ADC(2)} & \tabc{CCSD} & \tabc{CC2} & \tabc{CC3}
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& \tabc{B3LYP} & \tabc{PBE0} & \tabc{M06-2X} & \tabc{CAM-B3LYP} & \tabc{LC-$\omega$HPBE} \\
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\hline
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\ce{HCl} & $^1\Pi$(CT) & 13.43 & 8.30 & 8.19 & -0.11 & 1.009 & 6.07 & 7.97 & 7.91 & 7.96 & 7.84 \\
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\ce{HCl} & $^1\Pi$(CT) & 13.43 & 8.30 & 8.19 & -0.11 & 1.009
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& 6.07 & 7.97 & 7.91 & 7.96 & 7.84
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& 7.33 & 7.59 & 7.56 & 7.52 & 7.96 \\
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\\
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\ce{H2O} & $^1B_1(n \ra 3s)$ & 13.58 & 8.09 & 8.00 & -0.09 & 1.007 & 7.62 & 7.18 & 7.60 & 7.23 & 7.65 \\
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& $^1A_2(n \ra 3p)$ & & 9.79 & 9.72 & -0.07 & 1.005 & 9.41 & 8.84 & 9.36 & 8.89 & 9.43 \\
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& $^1A_1(n \ra 3s)$ & & 10.42 & 10.35 & -0.07 & 1.006 & 9.99 & 9.52 & 9.96 & 9.58 & 10.00 \\
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\ce{H2O} & $^1B_1(n \ra 3s)$ & 13.58 & 8.09 & 8.00 & -0.09 & 1.007
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& 7.62 & 7.18 & 7.60 & 7.23 & 7.65
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& 6.92 & 7.18 & 7.46 & 7.13 & 7.50 \\
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& $^1A_2(n \ra 3p)$ & & 9.79 & 9.72 & -0.07 & 1.005
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& 9.41 & 8.84 & 9.36 & 8.89 & 9.43
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& 8.33 & 8.61 & 8.93 & 8.69 & 9.11 \\
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& $^1A_1(n \ra 3s)$ & & 10.42 & 10.35 & -0.07 & 1.006
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& 9.99 & 9.52 & 9.96 & 9.58 & 10.00
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& 9.08 & 9.37 & 9.64 & 9.28 & 9.65 \\
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\\
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\ce{N2} & $^1\Pi_g(n \ra \pis)$ & 19.20 & 10.42 & 9.99 & -0.42 & 1.031 & 9.66 & 9.48 & 9.41 & 9.44 & 9.34 \\
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& $^1\Sigma_u^-(\pi \ra \pis)$ & & 10.11 & 9.66 & -0.45 & 1.029 & 10.31 & 10.26 & 10.00 & 10.32 & 9.88 \\
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& $^1\Delta_u(\pi \ra \pis)$ & & 10.75 & 10.33 & -0.42 & 1.030 & 10.85 & 10.79 & 10.44 & 10.86 & 10.29 \\
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& $^1\Sigma_g^+$(R) & & 13.60 & 13.57 & -0.03 & 1.003 & 13.67 & 12.99 & 13.15 & 12.83 & 13.01 \\
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& $^1\Pi_u$(R) & & 13.98 & 13.94 & -0.04 & 1.004 & 13.64 & 13.32 & 13.43 & 13.15 & 13.22 \\
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& $^1\Sigma_u^+$(R) & & 13.98 & 13.91 & -0.07 & 1.008 & 13.75 & 13.07 & 13.26 & 12.89 & 13.12 \\
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& $^1\Pi_u$(R) & & 14.24 & 14.21 & -0.03 & 1.002 & 14.52 & 14.00 & 13.67 & 13.96 & 13.49 \\
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\ce{N2} & $^1\Pi_g(n \ra \pis)$ & 19.20 & 10.42 & 9.99 & -0.42 & 1.031
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& 9.66 & 9.48 & 9.41 & 9.44 & 9.34
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& 9.23 & \\
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& $^1\Sigma_u^-(\pi \ra \pis)$ & & 10.11 & 9.66 & -0.45 & 1.029
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& 10.31 & 10.26 & 10.00 & 10.32 & 9.88
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& & \\
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& $^1\Delta_u(\pi \ra \pis)$ & & 10.75 & 10.33 & -0.42 & 1.030
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& 10.85 & 10.79 & 10.44 & 10.86 & 10.29
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& \\
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& $^1\Sigma_g^+$(R) & & 13.60 & 13.57 & -0.03 & 1.003
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& 13.67 & 12.99 & 13.15 & 12.83 & 13.01 \\
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& $^1\Pi_u$(R) & & 13.98 & 13.94 & -0.04 & 1.004
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& 13.64 & 13.32 & 13.43 & 13.15 & 13.22 \\
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& $^1\Sigma_u^+$(R) & & 13.98 & 13.91 & -0.07 & 1.008
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& 13.75 & 13.07 & 13.26 & 12.89 & 13.12 \\
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& $^1\Pi_u$(R) & & 14.24 & 14.21 & -0.03 & 1.002
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& 14.52 & 14.00 & 13.67 & 13.96 & 13.49 \\
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\\
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\ce{CO} & $^1\Pi(n \ra \pis)$ & 16.46 & 9.54 & 9.19 & -0.34 & 1.029 & 8.78 & 8.69 & 8.59 & 8.64 & 8.49 \\
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& $^1\Sigma^-(\pi \ra \pis)$ & & 10.25 & 9.90 & -0.35 & 1.023 & 10.13 & 10.03 & 9.99 & 10.30 & 9.99 \\
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@ -711,12 +731,22 @@ All the BSE calculations have been performed with our locally developed $GW$ sof
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& $^1\Sigma^+$(R) & & 12.39 & 12.37 & -0.02 & 1.003 & 11.71 & 11.83 & 11.75 & 11.63 & 11.49 \\
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& $^1\Pi$(R) & & 12.37 & 12.32 & -0.05 & 1.004 & 12.06 & 12.03 & 11.96 & 11.83 & 11.69 \\
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\\
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\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 \\
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& $^1A'$(R) & & 7.05 & 7.01 & -0.037 & 1.003 & 5.81 & 5.73 & 6.30 & 5.72 & 6.26 \\
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\ce{HNO} & $^1A''(n \ra \pis)$ & 11.71 & 2.46 & 1.98 & -0.48 & 1.035
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& 1.80 & 1.68 & 1.76 & 1.74 & 1.75
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& 1.55 & 1.51 & 0.99 & 1.51 & 1.46 \\
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& $^1A'$(R) & & 7.05 & 7.01 & -0.04 & 1.003
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& 5.81 & 5.73 & 6.30 & 5.72 & 6.26
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& 5.63 & 5.85 & 6.22 & 5.94 & 6.33 \\
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\\
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\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 \\
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& $^1B_{1u}(\pi \ra \pis)$ & & 8.18 & 8.03 & -0.15 & 1.022 & 7.95 & 7.91 & 8.02 & 7.92 & 7.91 \\
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& $^1B_{1g}(\pi \ra 3p)$ & & 8.29 & 8.26 & -0.03 & 1.003 & 8.01 & 7.99 & 8.08 & 7.95 & 8.03 \\
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\ce{C2H4} & $^1B_{3u}(\pi \ra 3s)$ & 11.49 & 7.64 & 7.62 & -0.03 & 1.004
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& 7.35 & 7.34 & 7.42 & 7.29 & 7.35
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& 6.63 & 6.88 & 6.94 & 6.93 & 7.57 \\
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& $^1B_{1u}(\pi \ra \pis)$ & & 8.18 & 8.03 & -0.15 & 1.022
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& 7.95 & 7.91 & 8.02 & 7.92 & 7.91
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& 8.06 & 7.51 & 7.50 & 7.46 & 7.64 \\
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& $^1B_{1g}(\pi \ra 3p)$ & & 8.29 & 8.26 & -0.03 & 1.003
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& 8.01 & 7.99 & 8.08 & 7.95 & 8.03
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& 7.18 & 7.45 & 7.47 & 7.54 & 8.15 \\
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\\
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\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 \\
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& $^1B_2(n \ra 3s)$ & & 7.87 & 7.85 & -0.02 & 1.001 & 6.64 & 6.50 & 7.23 & 6.56 & 7.18 \\
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@ -728,8 +758,10 @@ All the BSE calculations have been performed with our locally developed $GW$ sof
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\end{tabular}
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\end{ruledtabular}
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\end{table*}
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\end{squeezetable}
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%%% TABLE II %%%
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\begin{squeezetable}
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\begin{table*}
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\caption{
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Triplet excitation energies (in eV) for various molecules obtained with the aug-cc-pVTZ basis set at various levels of theory.
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@ -737,15 +769,22 @@ All the BSE calculations have been performed with our locally developed $GW$ sof
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\label{tab:BigTabTr}
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}
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\begin{ruledtabular}
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\begin{tabular}{lldddddddddd}
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& & \mc{5}{c}{BSE@{\GOWO}@HF} \\
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\cline{3-7}
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\begin{tabular}{llddddddddddddddd}
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& & \mc{5}{c}{BSE@{\GOWO}@HF} & \mc{5}{c}{Wave function-based methods} & \mc{5}{c}{Density-based methods} \\
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\cline{3-7} \cline{8-12} \cline{13-17}
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Mol. & State & \tabc{$\Eg^{\GW}$} & \tabc{$\Om{m}{\stat}$} & \tabc{$\Om{m}{\dyn}$} & \tabc{$\Delta\Om{m}{\dyn}$} & \tabc{$Z_{m}$}
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& \tabc{CIS(D)} & \tabc{ADC(2)} & \tabc{CCSD} & \tabc{CC2} & \tabc{CC3} \\
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& \tabc{CIS(D)} & \tabc{ADC(2)} & \tabc{CCSD} & \tabc{CC2} & \tabc{CC3}
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& \tabc{B3LYP} & \tabc{PBE0} & \tabc{M06-2X} & \tabc{CAM-B3LYP} & \tabc{LC-$\omega$HPBE} \\
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\hline
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\ce{H2O} & $^3B_1(n \ra 3s)$ & 13.58 & 8.14 & 7.98 & -0.15 & 1.014 & 7.25 & 6.86 & 7.20 & 6.91 & 7.28 \\
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& $^3A_2(n \ra 3p)$ & & 9.97 & 9.89 & -0.07 & 1.008 & 9.24 & 8.72 & 9.20 & 8.77 & 9.26 \\
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& $^3A_1(n \ra 3s)$ & & 10.28 & 10.13 & -0.15 & 1.012 & 9.54 & 9.15 & 9.49 & 9.20 & 9.56 \\
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\ce{H2O} & $^3B_1(n \ra 3s)$ & 13.58 & 8.14 & 7.98 & -0.15 & 1.014
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& 7.25 & 6.86 & 7.20 & 6.91 & 7.28
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& 6.55 & 6.75 & 7.12 & 6.72 & 7.04 \\
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& $^3A_2(n \ra 3p)$ & & 9.97 & 9.89 & -0.07 & 1.008
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& 9.24 & 8.72 & 9.20 & 8.77 & 9.26
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& 8.22 & 8.45 & 8.77 & 8.54 & 8.92 \\
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& $^3A_1(n \ra 3s)$ & & 10.28 & 10.13 & -0.15 & 1.012
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& 9.54 & 9.15 & 9.49 & 9.20 & 9.56
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& 8.60 & 8.82 & 9.24 & 8.79 & 9.11 \\
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\\
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\ce{N2} & $^3\Sigma_u^+(\pi \ra \pis)$ & 19.20 & 9.50 & 8.46 & -1.04 & 1.060 & 8.20 & 8.15 & 7.66 & 8.19 & 7.68 \\
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& $^3\Pi_g(n \ra \pis)$ & & 9.85 & 9.27 & -0.58 & 1.050 & 8.33 & 8.20 & 8.09 & 8.19 & 8.04 \\
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@ -758,12 +797,22 @@ All the BSE calculations have been performed with our locally developed $GW$ sof
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& $^3\Sigma_u^-(\pi \ra \pis)$ & & 10.79 & 10.38 & -0.42 & 1.034 & 10.10 & 10.01 & 9.81 & 10.27 & 9.82 \\
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& $^3\Sigma_u^+$(R) & & 11.48 & 11.38 & -0.10 & 1.010 & 10.98 & 10.83 & 10.71 & 10.60 & 10.45 \\
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\\
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\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 \\
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& $^3A'(\pi \ra \pis)$ & & 6.69 & 6.70 & 0.01 & 1.000 & 5.72 & 5.46 & 5.49 & 5.44 & 5.59 \\
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\ce{HNO} & $^3A''(n \ra \pis)$ & 11.71 & 3.05 & 2.35 & -0.71 & 1.069
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& 0.91 & 0.78 & 0.85 & 0.84 & 0.88
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& -0.47 & -0.61 & 0.36 & -0.49 & -0.58 \\
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& $^3A'(\pi \ra \pis)$ & & 6.69 & 6.70 & 0.01 & 1.000
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& 5.72 & 5.46 & 5.49 & 5.44 & 5.59
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& 4.73 & 4.46 & 5.27 & 4.55 & 4.57 \\
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\\
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\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 & 4.53 \\
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& $^3B_{3u}(\pi \ra 3s)$ & & 7.61 & 7.55 & -0.06 & 1.008 & 7.26 & 7.23 & 7.29 & 7.19 & 7.24 \\
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& $^3B_{1g}(\pi \ra 3p)$ & & 8.34 & 8.31 & -0.03 & 1.003 & 7.97 & 7.95 & 8.03 & 7.91 & 7.98 \\
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\ce{C2H4} & $^3B_{1u}(\pi \ra \pis)$ & 11.49 & 6.54 & 5.85 & -0.69 & 1.065
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& 4.62 & 4.59 & 4.46 & 4.59 & 4.53
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& 4.07 & 3.84 & 4.54 & 3.92 & 3.55 \\
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& $^3B_{3u}(\pi \ra 3s)$ & & 7.61 & 7.55 & -0.06 & 1.008
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& 7.26 & 7.23 & 7.29 & 7.19 & 7.24
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& 6.54 & 6.74 & 6.90 & 6.83 & 7.41 \\
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& $^3B_{1g}(\pi \ra 3p)$ & & 8.34 & 8.31 & -0.03 & 1.003
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& 7.97 & 7.95 & 8.03 & 7.91 & 7.98
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& 7.14 & 7.34 & 7.46 & 7.45 & 7.53 \\
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\\
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\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 \\
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& $^3A_1(\pi \ra \pis)$ & & 8.15 & 7.32 & -0.83 & 1.067 & 6.27 & 6.20 & 5.97 & 6.30 & 6.05 \\
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@ -774,6 +823,7 @@ All the BSE calculations have been performed with our locally developed $GW$ sof
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\end{tabular}
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\end{ruledtabular}
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\end{table*}
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\end{squeezetable}
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%%% TABLE III %%%
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%\begin{table}
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