corrected triplets
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68
BSEdyn.tex
68
BSEdyn.tex
@ -749,10 +749,10 @@ All the static and dynamic BSE calculations have been performed with the softwar
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$^1\Sigma_u^+$(R) & Ryd. & 22.88\fnm[1] & -0.15 & -0.21 & 19.03 & -0.08 & -0.06 & 16.78 & -0.06 & -0.07 \\
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$^1\Pi_u$(R) & Ryd. & 23.62\fnm[1] & -0.11 & -0.10 & 19.15 & -0.11 & -0.13 & 16.93 & -0.09 & -0.09 \\
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\\
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$^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 8.69 & -0.80 & -0.72 & 8.91 & -0.97 & -0.53 & 9.06 & -1.01 & -0.80 \\
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$^3\Pi_g(n \ra \pis)$ & Val. & 9.09 & -0.41 & -0.29 & 9.31 & -0.54 & -0.14 & 9.43 & -0.57 & -0.34 \\
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$^3\Delta_u(\pi \ra \pis)$ & Val. & 9.49 & -0.73 & -0.62 & 9.62 & -0.89 & -0.59 & 9.74 & -0.93 & -0.99 \\
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$^3\Sigma_u^-(\pi \ra \pis)$ & Val. & 10.29 & -0.65 & -0.54 & 10.34 & -0.79 & -0.43 & 10.45 & -0.82 & -0.51 \\
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$^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 7.39 & -0.48 & -0.63\fnm[2] & 7.46 & -0.59 & -0.56\fnm[2] & 7.59 & -0.62 & \\
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$^3\Pi_g(n \ra \pis)$ & Val. & 8.07 & -0.42 & -0.44 & 8.14 & -0.52 & -0.50 & 8.24 & -0.54 & \\
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$^3\Delta_u(\pi \ra \pis)$ & Val. & 8.56 & -0.41 & -0.46\fnm[2] & 8.52 & -0.52 & -0.50 & 8.62 & -0.55 & \\
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$^3\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.70 & -0.33 & -0.34 & 9.61 & -0.42 & -0.40 & 9.69 & -0.44 & \\
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\hline
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\\
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& & \mc{3}{c}{aug-cc-pVDZ ($\Eg^{\GW} = 19.49$ eV)}
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@ -771,13 +771,14 @@ All the static and dynamic BSE calculations have been performed with the softwar
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$^1\Sigma_u^+$ & Ryd. & 13.80 & -0.08 & -0.08 & 13.98 & -0.07 & -0.08 & 14.08 & -0.06 & -0.06 \\
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$^1\Pi_u$ & Ryd. & 14.22 & -0.04 & -0.03 & 14.24 & -0.03 & -0.03 & 14.26 & -0.03 & -0.02 \\
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\\
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$^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 9.21 & -1.01 & -0.71 & 9.50 & -1.04 & -0.73 & 9.61 & -1.04 & -0.71 \\
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$^3\Pi_g(n \ra \pis)$ & Val. & 9.58 & -0.57 & -0.34 & 9.85 & -0.58 & -0.33 & 9.96 & -0.57 & -0.23 \\
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$^3\Delta_u(\pi \ra \pis)$ & Val. & 9.97 & -0.92 & -0.58 & 10.19 & -0.95 & -0.36 & 10.29 & -0.95 & -0.70 \\
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$^3\Sigma_u^-(\pi \ra \pis)$ & Val. & 10.71 & -0.81 & -0.68 & 10.89 & -0.82 & -0.30 & 11.00 & -0.83 & -0.53 \\
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$^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 7.75 & -0.63 & -1.32\fnm[2] & 8.02 & -0.64 & -0.60 & 8.12 & -0.64 & \\
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$^3\Pi_g(n \ra \pis)$ & Val. & 8.42 & -0.54 & -0.53 & 8.66 & -0.56 & -0.79\fnm[2] & 8.75 & -0.56 & \\
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$^3\Delta_u(\pi \ra \pis)$ & Val. & 8.86 & -0.54 & -0.55 & 9.04 & -0.56 & -0.59 & 9.14 & -0.56 & \\
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$^3\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.95 & -0.44 & -0.45 & 10.11 & -0.45 & -0.45 & 10.20 & -0.45 & \\
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\end{tabular}
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\end{ruledtabular}
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\fnt[1]{Excitation energy larger than the fundamental gap.}
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\fnt[2]{Renormalization factor greater than $1.100$.}
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\end{table*}
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\end{squeezetable}
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@ -898,54 +899,54 @@ In accordance with the success of the dTDA, the remaining calculations of the pr
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& \tabc{CIS(D)} & \tabc{ADC(2)} & \tabc{CCSD} & \tabc{CC2} & \tabc{TBE} \\
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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} & $^3B_1(n \ra 3s)$ & Ryd. & 13.58 & 8.14 & 7.98 & -0.15 & 1.014
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\ce{H2O} & $^3B_1(n \ra 3s)$ & Ryd. & 13.58 & 7.62 & 7.48 & -0.14 & 1.009
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& 7.25 & 6.86 & 7.20 & 6.91 & 6.92 \\
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% & 6.55 & 6.75 & 7.12 & 6.72 & 7.04 \\
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& $^3A_2(n \ra 3p)$ & Ryd. & & 9.97 & 9.89 & -0.07 & 1.008
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& $^3A_2(n \ra 3p)$ & Ryd. & & 9.61 & 9.50 & -0.11 & 1.007
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& 9.24 & 8.72 & 9.20 & 8.77 & 8.91 \\
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% & 8.22 & 8.45 & 8.77 & 8.54 & 8.92 \\
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& $^3A_1(n \ra 3s)$ & Ryd. & & 10.28 & 10.13 & -0.15 & 1.012
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& $^3A_1(n \ra 3s)$ & Ryd. & & 9.80 & 9.66 & -0.14 & 1.008
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& 9.54 & 9.15 & 9.49 & 9.20 & 9.30 \\
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% & 8.60 & 8.82 & 9.24 & 8.79 & 9.11 \\
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\\
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\ce{N2} & $^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 19.20 & 9.50 & 8.46 & -1.04 & 1.060 & 8.20 & 8.15 & 7.66 & 8.19 & 7.70 \\
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& $^3\Pi_g(n \ra \pis)$ & Val. & & 9.85 & 9.27 & -0.58 & 1.050 & 8.33 & 8.20 & 8.09 & 8.19 & 8.01 \\
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& $^3\Delta_u(\pi \ra \pis)$ & Val. & & 10.19 & 9.24 & -0.95 & 1.060 & 9.30 & 9.25 & 8.91 & 9.30 & 8.87 \\
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& $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & & 10.89 & 10.06 & -0.82 & 1.058 & 10.29 & 10.23 & 9.83 & 10.29 & 9.66 \\
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\ce{N2} & $^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 19.20 & 8.02 & 7.38 & -0.64 & 1.032 & 8.20 & 8.15 & 7.66 & 8.19 & 7.70 \\
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& $^3\Pi_g(n \ra \pis)$ & Val. & & 8.66 & 8.10 & -0.56 & 1.031 & 8.33 & 8.20 & 8.09 & 8.19 & 8.01 \\
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& $^3\Delta_u(\pi \ra \pis)$ & Val. & & 9.04 & 8.48 & -0.56 & 1.031 & 9.30 & 9.25 & 8.91 & 9.30 & 8.87 \\
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& $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & & 10.11 & 9.66 & -0.45 & 1.029 & 10.29 & 10.23 & 9.83 & 10.29 & 9.66 \\
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\\
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\ce{CO} & $^3\Pi(n \ra \pis)$ & Val. & 16.46 & 8.10 & 7.33 & -0.77 & 1.055 & 6.51 & 6.45 & 6.36 & 6.42 & 6.28 \\
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& $^3\Sigma^+(\pi \ra \pis)$ & Val. & & 9.61 & 9.04 & -0.57 & 1.037 & 8.63 & 8.54 & 8.34 & 8.72 & 8.45 \\
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& $^3\Delta(\pi \ra \pis)$ & Val. & & 10.20 & 9.69 & -0.50 & 1.036 & 9.44 & 9.33 & 9.23 & 9.56 & 9.27 \\
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& $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & & 10.79 & 10.38 & -0.42 & 1.034 & 10.10 & 10.01 & 9.81 & 10.27 & 9.80 \\
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& $^3\Sigma_u^+$ & Ryd. & & 11.48 & 11.38 & -0.10 & 1.010 & 10.98 & 10.83 & 10.71 & 10.60 & 10.47 \\
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\ce{CO} & $^3\Pi(n \ra \pis)$ & Val. & 16.46 & 6.80 & 6.25 & -0.55 & 1.031 & 6.51 & 6.45 & 6.36 & 6.42 & 6.28 \\
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& $^3\Sigma^+(\pi \ra \pis)$ & Val. & & 8.56 & 8.06 & -0.50 & 1.025 & 8.63 & 8.54 & 8.34 & 8.72 & 8.45 \\
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& $^3\Delta(\pi \ra \pis)$ & Val. & & 9.39 & 8.96 & -0.43 & 1.024 & 9.44 & 9.33 & 9.23 & 9.56 & 9.27 \\
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& $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & & 10.25 & 9.90 & -0.35 & 1.023 & 10.10 & 10.01 & 9.81 & 10.27 & 9.80 \\
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& $^3\Sigma_u^+$ & Ryd. & & 11.17 & 11.07 & -0.10 & 1.008 & 10.98 & 10.83 & 10.71 & 10.60 & 10.47 \\
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\\
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\ce{HNO} & $^3A''(n \ra \pis)$ & Val. & 11.71 & 3.05 & 2.35 & -0.71 & 1.069
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\ce{HNO} & $^3A''(n \ra \pis)$ & Val. & 11.71 & 1.27 & 0.67 & -0.60 & 1.036
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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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& $^3A'(\pi \ra \pis)$ & Val. & & 6.69 & 6.70 & 0.01 & 1.000
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& $^3A'(\pi \ra \pis)$ & Val. & & 5.55 & 4.87 & -0.69 & 1.037
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& 5.72 & 5.46 & 5.49 & 5.44 & 5.61 \\
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% & 4.73 & 4.46 & 5.27 & 4.55 & 4.57 \\
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\\
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\ce{C2H2} & $^3\Sigma_{u}^+(\pi \ra \pis)$ & Val. & 12.28 & 7.22 & 6.48 & -0.73 & 1.056
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\ce{C2H2} & $^3\Sigma_{u}^+(\pi \ra \pis)$ & Val. & 12.28 & 5.83 & 5.32 & -0.51 & 1.031
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& 5.79 & 5.75 & 5.45 & 5.76 & 5.53 \\
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& $^3\Delta_{u}(\pi \ra \pis)$ & Val. & & 7.70 & 7.08 & -0.62 & 1.053
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& $^3\Delta_{u}(\pi \ra \pis)$ & Val. & & 6.64 & 6.23 & -0.41 & 1.028
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& 6.62 & 6.57 & 6.41 & 6.60 & 6.40 \\
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& $^3\Sigma_{u}^-(\pi \ra \pis)$ & Val. & & 8.16 & 7.66 & -0.51 & 1.049
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& $^3\Sigma_{u}^-(\pi \ra \pis)$ & Val. & & 7.37 & 7.05 & -0.32 & 1.026
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& 7.31 & 7.27 & 7.12 & 7.29 & 7.08 \\
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\\
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\ce{C2H4} & $^3B_{1u}(\pi \ra \pis)$ & Val. & 11.49 & 6.54 & 5.85 & -0.69 & 1.065
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\ce{C2H4} & $^3B_{1u}(\pi \ra \pis)$ & Val. & 11.49 & 4.95 & 4.49 & -0.46 & 1.032
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& 4.62 & 4.59 & 4.46 & 4.59 & 4.54 \\
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% & 4.07 & 3.84 & 4.54 & 3.92 & 3.55 \\
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& $^3B_{3u}(\pi \ra 3s)$ & Ryd. & & 7.61 & 7.55 & -0.06 & 1.008
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& $^3B_{3u}(\pi \ra 3s)$ & Ryd. & & 7.46 & 7.42 & -0.04 & 1.004
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& 7.26 & 7.23 & 7.29 & 7.19 & 7.23 \\
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% & 6.54 & 6.74 & 6.90 & 6.83 & 7.41 \\
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& $^3B_{1g}(\pi \ra 3p)$ & Ryd. & & 8.36 & 8.31 & -0.05 & 1.006 % 4th state in BSE
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& $^3B_{1g}(\pi \ra 3p)$ & Ryd. & & 8.23 & 8.19 & -0.04 & 1.004
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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} & $^3A_2(n \ra \pis)$ & Val. & 12.00 & 5.53 & 5.05 & -0.47 & 1.049 & 3.58 & 3.46 & 3.56 & 3.59 & 3.58 \\
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& $^3A_1(\pi \ra \pis)$ & Val. & & 8.15 & 7.32 & -0.83 & 1.067 & 6.27 & 6.20 & 5.97 & 6.30 & 6.06 \\
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& $^3B_2(n \ra 3s)$ & Ryd. & & 7.51 & 7.54 & 0.03 & 0.994 & 6.66 & 6.39 & 7.08 & 6.44 & 7.06 \\
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\ce{CH2O} & $^3A_2(n \ra \pis)$ & Val. & 12.00 & 4.28 & 3.87 & -0.40 & 1.027 & 3.58 & 3.46 & 3.56 & 3.59 & 3.58 \\
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& $^3A_1(\pi \ra \pis)$ & Val. & & 6.31 & 5.75 & -0.56 & 1.033 & 6.27 & 6.20 & 5.97 & 6.30 & 6.06 \\
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& $^3B_2(n \ra 3s)$ & Ryd. & & 7.60 & 7.56 & -0.05 & 1.002 & 6.66 & 6.39 & 7.08 & 6.44 & 7.06 \\
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% & $^3B_2(n \ra 3p)$* & & 8.62 & 8.61 & -0.00 & 0.998 & 7.52 & 7.41 & 7.94 & 7.45 & 7.94 \\
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% & $^3A_1(n \ra 3p)$* & & 8.75 & 8.69 & -0.06 & 1.007 & 7.68 & 7.40 & 8.09 & 7.44 & 8.10 \\
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% & $^3B_1(n \ra 3d)$* & & 8.82 & 8.82 & -0.01 & 1.000 & 8.57 & 8.39 & 8.43 & 8.52 & 8.42 \\
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@ -965,7 +966,7 @@ Moreover, we have observed that an iterative, self-consistent resolution [where
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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-pVDZ basis set computed at various levels of theory.
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Singlet and triplet excitation energies (in eV) for various molecules obtained with the aug-cc-pVDZ basis set computed at various levels of theory.
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The dynamical correction is computed in the dTDA.
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\label{tab:BigMol}
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}
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@ -979,6 +980,9 @@ Moreover, we have observed that an iterative, self-consistent resolution [where
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& $^1A'(n \ra \pis)$ & Val. & & 6.86 & 6.70 & -0.16 & 1.023 & 6.67 \\
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& $^1A''(n \ra \pis)$ & Val. & & 7.85 & 7.71 & -0.14 & 1.012 & 6.75 \\
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& $^1A'(n \ra 3s)$ & Ryd. & & 7.57 & 7.53 & -0.04 & 1.004 & 6.99 \\
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\\
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& $^3A''(n \ra \pis)$ & Val. & & 3.97 & 3.54 & -0.43 & 1.031 & 3.47 \\
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& $^3A'(\pi \ra \pis)$ & Val. & & 4.03 & 3.61 & -0.42 & 1.032 & 3.95 \\
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\\
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butadiene & $^1B_u(\pi \ra \pis)$ & Val. & 9.88 & 6.25 & 6.13 & -0.12 & 1.019 & 6.25 \\
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& $^1A_g(\pi \ra \pis)$ & Val. & & 6.88 & 6.86 & -0.03 & 1.003 & 6.68 \\
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9378
Data/C2H2_aVTZ.out
9378
Data/C2H2_aVTZ.out
File diff suppressed because it is too large
Load Diff
@ -549,7 +549,7 @@ Nuclear repulsion :
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-----------------------------------------------------------------------
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2068 significant shell pairs computed in 0.675004 seconds
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2068 significant shell pairs computed in 0.661141 seconds
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1
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2
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3
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@ -613,10 +613,10 @@ Nuclear repulsion :
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195
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198
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204
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Computed ERIs in 250.365228 seconds
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Computed ERIs in 250.136512 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 183.910 seconds
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Total CPU time for reading integrals = 166.015 seconds
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Eigenvalue 1 is very small in Lowdin orthogonalization = 5.5914551993681974E-007
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@ -9748,12 +9748,12 @@ Computed ERIs in 250.365228 seconds
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209 29.09181634
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210 34.78089135
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Total CPU time for RHF = 39.586 seconds
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Total CPU time for RHF = 33.943 seconds
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AO to MO transformation... Please be patient
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Total CPU time for AO to MO transformation = 2229.977 seconds
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Total CPU time for AO to MO transformation = 2094.440 seconds
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************************************************
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@ -9762,8 +9762,50 @@ Computed ERIs in 250.365228 seconds
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*** Quasiparticle energies obtained by linearization ***
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-------------------------------------------------------------
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| RPA@G0W0 calculation: singlet manifold |
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-------------------------------------------------------------
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| State | Excitation energy (au) | Excitation energy (eV) |
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-------------------------------------------------------------
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| 1 | 0.409674 | 11.147797 |
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| 2 | 0.417431 | 11.358866 |
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| 3 | 0.419089 | 11.403994 |
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| 4 | 0.436586 | 11.880104 |
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| 5 | 0.478305 | 13.015340 |
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| 6 | 0.480759 | 13.082123 |
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| 7 | 0.481119 | 13.091926 |
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| 8 | 0.496067 | 13.498659 |
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| 9 | 0.519321 | 14.131431 |
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| 10 | 0.521744 | 14.197391 |
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| 11 | 0.541351 | 14.730907 |
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| 12 | 0.547882 | 14.908641 |
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| 13 | 0.548667 | 14.929981 |
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| 14 | 0.549616 | 14.955811 |
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| 15 | 0.551427 | 15.005091 |
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| 16 | 0.569070 | 15.485193 |
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| 17 | 0.570005 | 15.510630 |
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| 18 | 0.601648 | 16.371667 |
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| 19 | 0.603966 | 16.434751 |
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| 20 | 0.612504 | 16.667072 |
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| 21 | 0.620023 | 16.871685 |
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| 22 | 0.621047 | 16.899543 |
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| 23 | 0.626061 | 17.035992 |
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| 24 | 0.627687 | 17.080229 |
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| 25 | 0.628545 | 17.103583 |
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| 26 | 0.628703 | 17.107893 |
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| 27 | 0.630528 | 17.157548 |
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| 28 | 0.632805 | 17.219511 |
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| 29 | 0.647181 | 17.610702 |
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| 30 | 0.648170 | 17.637597 |
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| 31 | 0.655856 | 17.846750 |
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| 32 | 0.671503 | 18.272521 |
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-------------------------------------------------------------
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-------------------------------------------------------------------------------
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One-shot G0W0 calculation
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-------------------------------------------------------------------------------
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@ -10128,111 +10170,115 @@ Computed ERIs in 250.365228 seconds
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-------------------------------------------------------------
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| State | Excitation energy (au) | Excitation energy (eV) |
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-------------------------------------------------------------
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| 1 | 0.240261 | 6.537824 |
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| 2 | 0.279825 | 7.614426 |
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| 3 | 0.306387 | 8.337225 |
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| 4 | 0.307244 | 8.360535 |
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| 5 | 0.322032 | 8.762931 |
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| 6 | 0.345183 | 9.392899 |
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| 7 | 0.345902 | 9.412477 |
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| 8 | 0.356492 | 9.700645 |
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| 9 | 0.361304 | 9.831596 |
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| 10 | 0.364669 | 9.923160 |
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| 11 | 0.381575 | 10.383192 |
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| 12 | 0.384302 | 10.457386 |
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| 13 | 0.385647 | 10.494001 |
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| 14 | 0.389258 | 10.592244 |
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| 15 | 0.409229 | 11.135699 |
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| 16 | 0.410447 | 11.168833 |
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| 17 | 0.411112 | 11.186928 |
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| 18 | 0.414954 | 11.291470 |
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| 19 | 0.425261 | 11.571928 |
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| 20 | 0.425413 | 11.576068 |
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| 21 | 0.426446 | 11.604196 |
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| 22 | 0.436604 | 11.880608 |
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| 23 | 0.446579 | 12.152026 |
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| 24 | 0.450112 | 12.248178 |
|
||||
| 25 | 0.456908 | 12.433097 |
|
||||
| 26 | 0.459903 | 12.514594 |
|
||||
| 27 | 0.473225 | 12.877106 |
|
||||
| 28 | 0.475619 | 12.942265 |
|
||||
| 29 | 0.477977 | 13.006404 |
|
||||
| 30 | 0.477982 | 13.006542 |
|
||||
| 31 | 0.479602 | 13.050630 |
|
||||
| 32 | 0.485547 | 13.212417 |
|
||||
| 1 | 0.181877 | 4.949137 |
|
||||
| 2 | 0.274199 | 7.461342 |
|
||||
| 3 | 0.302305 | 8.226150 |
|
||||
| 4 | 0.303954 | 8.271008 |
|
||||
| 5 | 0.313639 | 8.534545 |
|
||||
| 6 | 0.325173 | 8.848416 |
|
||||
| 7 | 0.342914 | 9.331166 |
|
||||
| 8 | 0.344324 | 9.369535 |
|
||||
| 9 | 0.354806 | 9.654763 |
|
||||
| 10 | 0.355925 | 9.685226 |
|
||||
| 11 | 0.373542 | 10.164595 |
|
||||
| 12 | 0.375955 | 10.230246 |
|
||||
| 13 | 0.376462 | 10.244065 |
|
||||
| 14 | 0.382286 | 10.402529 |
|
||||
| 15 | 0.382372 | 10.404881 |
|
||||
| 16 | 0.399289 | 10.865197 |
|
||||
| 17 | 0.401254 | 10.918677 |
|
||||
| 18 | 0.402697 | 10.957949 |
|
||||
| 19 | 0.412464 | 11.223724 |
|
||||
| 20 | 0.414037 | 11.266508 |
|
||||
| 21 | 0.421759 | 11.476645 |
|
||||
| 22 | 0.432921 | 11.780382 |
|
||||
| 23 | 0.434975 | 11.836260 |
|
||||
| 24 | 0.438797 | 11.940267 |
|
||||
| 25 | 0.443528 | 12.069002 |
|
||||
| 26 | 0.453187 | 12.331845 |
|
||||
| 27 | 0.455404 | 12.392182 |
|
||||
| 28 | 0.465426 | 12.664875 |
|
||||
| 29 | 0.465728 | 12.673097 |
|
||||
| 30 | 0.465941 | 12.678914 |
|
||||
| 31 | 0.467340 | 12.716969 |
|
||||
| 32 | 0.479613 | 13.050928 |
|
||||
-------------------------------------------------------------
|
||||
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 1: 6.537824 eV
|
||||
Excitation n. 1: 4.949137 eV
|
||||
--------------------------------
|
||||
8 -> 13 = -0.492250
|
||||
8 -> 21 = 0.502894
|
||||
8 -> 35 = -0.071137
|
||||
8 -> 13 = 0.429149
|
||||
8 -> 21 = -0.550058
|
||||
8 -> 35 = 0.134000
|
||||
8 <- 21 = -0.078852
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 2: 7.614426 eV
|
||||
Excitation n. 2: 7.461342 eV
|
||||
--------------------------------
|
||||
8 -> 9 = 0.633836
|
||||
8 -> 15 = 0.100269
|
||||
8 -> 17 = -0.277981
|
||||
8 -> 22 = 0.076512
|
||||
8 -> 9 = 0.612982
|
||||
8 -> 15 = 0.117374
|
||||
8 -> 17 = -0.303811
|
||||
8 -> 22 = 0.091477
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 3: 8.337225 eV
|
||||
Excitation n. 3: 8.226150 eV
|
||||
--------------------------------
|
||||
8 -> 10 = 0.641149
|
||||
8 -> 16 = 0.238737
|
||||
8 -> 19 = -0.161244
|
||||
8 -> 11 = 0.620462
|
||||
8 -> 18 = -0.312583
|
||||
8 -> 24 = 0.087828
|
||||
8 -> 34 = -0.074479
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 4: 8.360535 eV
|
||||
Excitation n. 4: 8.271008 eV
|
||||
--------------------------------
|
||||
8 -> 11 = -0.644182
|
||||
8 -> 18 = 0.279315
|
||||
8 -> 10 = -0.628349
|
||||
8 -> 16 = -0.249909
|
||||
8 -> 19 = 0.179335
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 5: 8.762931 eV
|
||||
Excitation n. 5: 8.534545 eV
|
||||
--------------------------------
|
||||
8 -> 14 = 0.698153
|
||||
8 -> 29 = -0.087688
|
||||
8 -> 14 = -0.691607
|
||||
8 -> 29 = 0.109342
|
||||
8 -> 45 = 0.093938
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 6: 9.392899 eV
|
||||
Excitation n. 6: 8.848416 eV
|
||||
--------------------------------
|
||||
8 -> 12 = 0.671375
|
||||
8 -> 20 = -0.217161
|
||||
7 -> 13 = 0.456211
|
||||
7 -> 21 = -0.526536
|
||||
7 -> 35 = 0.093023
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 7: 9.412477 eV
|
||||
Excitation n. 7: 9.331166 eV
|
||||
--------------------------------
|
||||
8 -> 9 = -0.168629
|
||||
8 -> 15 = 0.651384
|
||||
8 -> 17 = -0.097379
|
||||
8 -> 22 = 0.098122
|
||||
8 -> 27 = -0.162885
|
||||
8 -> 9 = 0.213742
|
||||
8 -> 15 = -0.627825
|
||||
8 -> 17 = 0.121810
|
||||
8 -> 22 = -0.085215
|
||||
8 -> 27 = 0.185598
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 8: 9.700645 eV
|
||||
Excitation n. 8: 9.369535 eV
|
||||
--------------------------------
|
||||
7 -> 13 = -0.498828
|
||||
7 -> 21 = 0.494604
|
||||
8 -> 12 = -0.665320
|
||||
8 -> 20 = 0.231495
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 9: 9.831596 eV
|
||||
Excitation n. 9: 9.654763 eV
|
||||
--------------------------------
|
||||
8 -> 13 = 0.506989
|
||||
8 -> 21 = 0.481019
|
||||
8 -> 35 = -0.098637
|
||||
8 -> 13 = 0.563336
|
||||
8 -> 21 = 0.406724
|
||||
8 -> 35 = -0.114634
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 10: 9.923160 eV
|
||||
Excitation n. 10: 9.685226 eV
|
||||
--------------------------------
|
||||
8 -> 9 = -0.110127
|
||||
8 -> 17 = -0.383575
|
||||
8 -> 22 = -0.556513
|
||||
8 -> 31 = -0.139520
|
||||
8 -> 40 = 0.088616
|
||||
8 -> 17 = -0.292703
|
||||
8 -> 22 = -0.604576
|
||||
8 -> 31 = -0.151347
|
||||
8 -> 40 = 0.117911
|
||||
|
||||
---------------------------------------------------------------------------------------------------
|
||||
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
||||
@ -10241,27 +10287,27 @@ Computed ERIs in 250.365228 seconds
|
||||
---------------------------------------------------------------------------------------------------
|
||||
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
||||
---------------------------------------------------------------------------------------------------
|
||||
1 6.537824 5.848911 -0.688913 1.064616
|
||||
2 7.614426 7.552265 -0.062161 1.007609
|
||||
3 8.337225 8.309113 -0.028111 1.002988
|
||||
4 8.360535 8.313532 -0.047003 1.006014
|
||||
5 8.762931 8.682941 -0.079990 1.010756
|
||||
6 9.392899 9.382908 -0.009991 1.001097
|
||||
7 9.412477 9.372284 -0.040193 1.004163
|
||||
8 9.700645 9.286339 -0.414306 1.041080
|
||||
9 9.831596 9.727917 -0.103679 1.009773
|
||||
10 9.923160 9.813590 -0.109570 1.011530
|
||||
1 4.949137 4.489141 -0.459997 1.031772
|
||||
2 7.461342 7.419935 -0.041407 1.004309
|
||||
3 8.226150 8.188144 -0.038007 1.003877
|
||||
4 8.271008 8.247902 -0.023106 1.002036
|
||||
5 8.534545 8.484705 -0.049840 1.005457
|
||||
6 8.848416 8.555211 -0.293205 1.022285
|
||||
7 9.331166 9.304055 -0.027111 1.002481
|
||||
8 9.369535 9.361248 -0.008287 1.000785
|
||||
9 9.654763 9.617549 -0.037215 1.002537
|
||||
10 9.685226 9.608077 -0.077149 1.007122
|
||||
---------------------------------------------------------------------------------------------------
|
||||
|
||||
|
||||
-------------------------------------------------------------------------------
|
||||
Tr@BSE@G0W0 correlation energy (singlet) = -0.3681219982
|
||||
Tr@BSE@G0W0 correlation energy (triplet) = -0.0705848947
|
||||
Tr@BSE@G0W0 correlation energy = -0.4387068928
|
||||
Tr@BSE@G0W0 total energy = -78.5038256245
|
||||
Tr@BSE@G0W0 correlation energy (triplet) = -0.1059612146
|
||||
Tr@BSE@G0W0 correlation energy = -0.4740832128
|
||||
Tr@BSE@G0W0 total energy = -78.5392019445
|
||||
-------------------------------------------------------------------------------
|
||||
|
||||
Total CPU time for G0W0 = 7413.962 seconds
|
||||
Total CPU time for G0W0 = 7680.159 seconds
|
||||
|
||||
Total CPU time for QuAcK = 9885.889 seconds
|
||||
Total CPU time for QuAcK = 9991.022 seconds
|
||||
|
||||
|
||||
6736
Data/CH2O_aVTZ.out
6736
Data/CH2O_aVTZ.out
File diff suppressed because it is too large
Load Diff
4139
Data/CN3_aVDZ.out
4139
Data/CN3_aVDZ.out
File diff suppressed because it is too large
Load Diff
3904
Data/CO_aVTZ.out
3904
Data/CO_aVTZ.out
File diff suppressed because it is too large
Load Diff
@ -1,4 +1,3 @@
|
||||
cp: examples/basis.butadiene.aug-cc-pvdz: No such file or directory
|
||||
|
||||
******************************************************************************************
|
||||
* QuAcK QuAcK QuAcK *
|
||||
@ -306,7 +305,7 @@ Nuclear repulsion :
|
||||
|
||||
-----------------------------------------------------------------------
|
||||
|
||||
528 significant shell pairs computed in 0.168028 seconds
|
||||
528 significant shell pairs computed in 0.178980 seconds
|
||||
1
|
||||
2
|
||||
3
|
||||
@ -338,10 +337,10 @@ Nuclear repulsion :
|
||||
90
|
||||
93
|
||||
99
|
||||
Computed ERIs in 15.273889 seconds
|
||||
Computed ERIs in 18.007437 seconds
|
||||
Scaling integrals by 1.0000000000000000
|
||||
|
||||
Total CPU time for reading integrals = 9.572 seconds
|
||||
Total CPU time for reading integrals = 12.437 seconds
|
||||
|
||||
|
||||
************************************************
|
||||
@ -2729,12 +2728,12 @@ Computed ERIs in 15.273889 seconds
|
||||
104 16.81463908
|
||||
105 17.63154348
|
||||
|
||||
Total CPU time for RHF = 1.926 seconds
|
||||
Total CPU time for RHF = 2.910 seconds
|
||||
|
||||
|
||||
AO to MO transformation... Please be patient
|
||||
|
||||
Total CPU time for AO to MO transformation = 41.821 seconds
|
||||
Total CPU time for AO to MO transformation = 50.267 seconds
|
||||
|
||||
|
||||
************************************************
|
||||
@ -2743,8 +2742,50 @@ Computed ERIs in 15.273889 seconds
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
*** Quasiparticle energies obtained by linearization ***
|
||||
|
||||
|
||||
-------------------------------------------------------------
|
||||
| RPA@G0W0 calculation: singlet manifold |
|
||||
-------------------------------------------------------------
|
||||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||||
-------------------------------------------------------------
|
||||
| 1 | 0.541906 | 14.746013 |
|
||||
| 2 | 0.558252 | 15.190821 |
|
||||
| 3 | 0.616909 | 16.786951 |
|
||||
| 4 | 0.632934 | 17.223013 |
|
||||
| 5 | 0.640375 | 17.425488 |
|
||||
| 6 | 0.678819 | 18.471605 |
|
||||
| 7 | 0.687420 | 18.705638 |
|
||||
| 8 | 0.693328 | 18.866412 |
|
||||
| 9 | 0.723625 | 19.690826 |
|
||||
| 10 | 0.726146 | 19.759443 |
|
||||
| 11 | 0.741929 | 20.188921 |
|
||||
| 12 | 0.748081 | 20.356330 |
|
||||
| 13 | 0.753398 | 20.501004 |
|
||||
| 14 | 0.763582 | 20.778132 |
|
||||
| 15 | 0.766180 | 20.848816 |
|
||||
| 16 | 0.768144 | 20.902268 |
|
||||
| 17 | 0.780247 | 21.231607 |
|
||||
| 18 | 0.799323 | 21.750675 |
|
||||
| 19 | 0.807564 | 21.974932 |
|
||||
| 20 | 0.815823 | 22.199682 |
|
||||
| 21 | 0.830663 | 22.603489 |
|
||||
| 22 | 0.846682 | 23.039388 |
|
||||
| 23 | 0.851119 | 23.160120 |
|
||||
| 24 | 0.872608 | 23.744877 |
|
||||
| 25 | 0.875982 | 23.836675 |
|
||||
| 26 | 0.877779 | 23.885579 |
|
||||
| 27 | 0.884218 | 24.060795 |
|
||||
| 28 | 0.898436 | 24.447699 |
|
||||
| 29 | 0.908290 | 24.715823 |
|
||||
| 30 | 0.932975 | 25.387545 |
|
||||
| 31 | 0.944680 | 25.706054 |
|
||||
| 32 | 0.951208 | 25.883679 |
|
||||
-------------------------------------------------------------
|
||||
|
||||
-------------------------------------------------------------------------------
|
||||
One-shot G0W0 calculation
|
||||
-------------------------------------------------------------------------------
|
||||
@ -3019,119 +3060,127 @@ Computed ERIs in 15.273889 seconds
|
||||
-------------------------------------------------------------
|
||||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||||
-------------------------------------------------------------
|
||||
| 1 | 0.299071 | 8.138130 |
|
||||
| 2 | 0.366277 | 9.966900 |
|
||||
| 3 | 0.377858 | 10.282043 |
|
||||
| 4 | 0.413434 | 11.250121 |
|
||||
| 5 | 0.415644 | 11.310252 |
|
||||
| 6 | 0.431702 | 11.747217 |
|
||||
| 7 | 0.445611 | 12.125695 |
|
||||
| 8 | 0.452284 | 12.307266 |
|
||||
| 9 | 0.477887 | 13.003963 |
|
||||
| 10 | 0.483377 | 13.153367 |
|
||||
| 11 | 0.487486 | 13.265173 |
|
||||
| 12 | 0.497618 | 13.540878 |
|
||||
| 13 | 0.505685 | 13.760377 |
|
||||
| 14 | 0.510808 | 13.899802 |
|
||||
| 15 | 0.512920 | 13.957266 |
|
||||
| 16 | 0.522407 | 14.215407 |
|
||||
| 17 | 0.524054 | 14.260224 |
|
||||
| 18 | 0.531002 | 14.449314 |
|
||||
| 19 | 0.557631 | 15.173911 |
|
||||
| 20 | 0.560172 | 15.243065 |
|
||||
| 21 | 0.583427 | 15.875847 |
|
||||
| 22 | 0.587364 | 15.982997 |
|
||||
| 23 | 0.606926 | 16.515299 |
|
||||
| 24 | 0.607832 | 16.539948 |
|
||||
| 25 | 0.632482 | 17.210719 |
|
||||
| 26 | 0.639474 | 17.400986 |
|
||||
| 27 | 0.647127 | 17.609210 |
|
||||
| 28 | 0.648638 | 17.650342 |
|
||||
| 29 | 0.651308 | 17.722986 |
|
||||
| 30 | 0.663894 | 18.065482 |
|
||||
| 31 | 0.682266 | 18.565411 |
|
||||
| 32 | 0.700678 | 19.066420 |
|
||||
| 1 | 0.280054 | 7.620645 |
|
||||
| 2 | 0.353057 | 9.607174 |
|
||||
| 3 | 0.360193 | 9.801363 |
|
||||
| 4 | 0.393340 | 10.703319 |
|
||||
| 5 | 0.398384 | 10.840576 |
|
||||
| 6 | 0.419957 | 11.427614 |
|
||||
| 7 | 0.430498 | 11.714440 |
|
||||
| 8 | 0.435263 | 11.844114 |
|
||||
| 9 | 0.468671 | 12.753182 |
|
||||
| 10 | 0.469975 | 12.788660 |
|
||||
| 11 | 0.478002 | 13.007093 |
|
||||
| 12 | 0.487415 | 13.263238 |
|
||||
| 13 | 0.488866 | 13.302713 |
|
||||
| 14 | 0.500061 | 13.607341 |
|
||||
| 15 | 0.501287 | 13.640710 |
|
||||
| 16 | 0.513303 | 13.967673 |
|
||||
| 17 | 0.515688 | 14.032596 |
|
||||
| 18 | 0.518456 | 14.107907 |
|
||||
| 19 | 0.547997 | 14.911751 |
|
||||
| 20 | 0.554628 | 15.092205 |
|
||||
| 21 | 0.566278 | 15.409220 |
|
||||
| 22 | 0.586850 | 15.969008 |
|
||||
| 23 | 0.596825 | 16.240423 |
|
||||
| 24 | 0.603734 | 16.428427 |
|
||||
| 25 | 0.622504 | 16.939207 |
|
||||
| 26 | 0.629033 | 17.116852 |
|
||||
| 27 | 0.633524 | 17.239056 |
|
||||
| 28 | 0.635961 | 17.305392 |
|
||||
| 29 | 0.638365 | 17.370787 |
|
||||
| 30 | 0.646478 | 17.591559 |
|
||||
| 31 | 0.647447 | 17.617937 |
|
||||
| 32 | 0.693545 | 18.872307 |
|
||||
-------------------------------------------------------------
|
||||
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 1: 8.138130 eV
|
||||
Excitation n. 1: 7.620645 eV
|
||||
--------------------------------
|
||||
5 -> 6 = -0.610815
|
||||
5 -> 8 = -0.216373
|
||||
5 -> 10 = 0.268499
|
||||
5 -> 18 = -0.082583
|
||||
5 -> 6 = 0.563478
|
||||
5 -> 8 = 0.229893
|
||||
5 -> 10 = -0.324143
|
||||
5 -> 18 = 0.138290
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 2: 9.966900 eV
|
||||
Excitation n. 2: 9.607174 eV
|
||||
--------------------------------
|
||||
5 -> 7 = 0.633827
|
||||
5 -> 11 = 0.254716
|
||||
5 -> 12 = 0.172019
|
||||
5 -> 7 = 0.569916
|
||||
5 -> 11 = 0.313468
|
||||
5 -> 12 = 0.230914
|
||||
5 -> 19 = -0.130298
|
||||
5 -> 20 = 0.071466
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 3: 10.282043 eV
|
||||
Excitation n. 3: 9.801363 eV
|
||||
--------------------------------
|
||||
4 -> 6 = -0.600557
|
||||
4 -> 8 = -0.223761
|
||||
4 -> 10 = 0.278468
|
||||
4 -> 18 = -0.087602
|
||||
4 -> 6 = 0.554684
|
||||
4 -> 8 = 0.235838
|
||||
4 -> 10 = -0.326773
|
||||
4 -> 18 = 0.139560
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 4: 11.250121 eV
|
||||
Excitation n. 4: 10.703319 eV
|
||||
--------------------------------
|
||||
5 -> 6 = 0.163207
|
||||
5 -> 8 = -0.641363
|
||||
5 -> 10 = -0.166785
|
||||
5 -> 13 = 0.086254
|
||||
5 -> 15 = -0.138527
|
||||
5 -> 9 = -0.670127
|
||||
5 -> 16 = -0.184901
|
||||
5 -> 28 = 0.088102
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 5: 11.310252 eV
|
||||
Excitation n. 5: 10.840576 eV
|
||||
--------------------------------
|
||||
5 -> 9 = -0.684548
|
||||
5 -> 16 = -0.160686
|
||||
5 -> 6 = 0.190057
|
||||
5 -> 8 = -0.623709
|
||||
5 -> 10 = -0.156606
|
||||
5 -> 15 = -0.178564
|
||||
5 -> 18 = -0.111661
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 6: 11.747217 eV
|
||||
Excitation n. 6: 11.427614 eV
|
||||
--------------------------------
|
||||
5 -> 6 = -0.307429
|
||||
5 -> 8 = 0.086155
|
||||
5 -> 10 = -0.597559
|
||||
5 -> 13 = 0.139284
|
||||
5 -> 18 = 0.108502
|
||||
5 -> 21 = -0.095394
|
||||
5 -> 6 = 0.371880
|
||||
5 -> 10 = 0.560932
|
||||
5 -> 13 = -0.119083
|
||||
5 -> 18 = -0.127598
|
||||
5 -> 21 = 0.119343
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 7: 12.125695 eV
|
||||
Excitation n. 7: 11.714440 eV
|
||||
--------------------------------
|
||||
4 -> 7 = -0.617488
|
||||
4 -> 11 = -0.258764
|
||||
4 -> 12 = -0.200359
|
||||
3 -> 6 = -0.084859
|
||||
4 -> 7 = -0.534270
|
||||
4 -> 11 = -0.307125
|
||||
4 -> 12 = -0.267065
|
||||
4 -> 19 = 0.138451
|
||||
4 -> 20 = -0.099913
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 8: 12.307266 eV
|
||||
Excitation n. 8: 11.844114 eV
|
||||
--------------------------------
|
||||
5 -> 7 = -0.219097
|
||||
5 -> 11 = 0.082056
|
||||
5 -> 12 = 0.643805
|
||||
5 -> 19 = -0.076065
|
||||
5 -> 20 = 0.147469
|
||||
5 -> 7 = 0.344390
|
||||
5 -> 11 = -0.111055
|
||||
5 -> 12 = -0.559187
|
||||
5 -> 19 = 0.137294
|
||||
5 -> 20 = -0.185704
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 9: 13.003963 eV
|
||||
Excitation n. 9: 12.753182 eV
|
||||
--------------------------------
|
||||
5 -> 7 = 0.223587
|
||||
5 -> 11 = -0.640260
|
||||
5 -> 12 = 0.155191
|
||||
5 -> 19 = 0.102806
|
||||
5 -> 7 = -0.237462
|
||||
5 -> 11 = 0.589542
|
||||
5 -> 12 = -0.269419
|
||||
5 -> 19 = -0.119687
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 10: 13.153367 eV
|
||||
Excitation n. 10: 12.788660 eV
|
||||
--------------------------------
|
||||
5 -> 10 = 0.142099
|
||||
5 -> 13 = 0.672485
|
||||
5 -> 21 = -0.080639
|
||||
4 -> 6 = 0.188229
|
||||
4 -> 8 = -0.603791
|
||||
4 -> 10 = -0.189179
|
||||
4 -> 15 = -0.191529
|
||||
4 -> 18 = -0.118349
|
||||
4 -> 27 = -0.071089
|
||||
|
||||
---------------------------------------------------------------------------------------------------
|
||||
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
||||
@ -3140,27 +3189,27 @@ Computed ERIs in 15.273889 seconds
|
||||
---------------------------------------------------------------------------------------------------
|
||||
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
||||
---------------------------------------------------------------------------------------------------
|
||||
1 8.138130 7.984911 -0.153219 1.013578
|
||||
2 9.966900 9.894329 -0.072571 1.007500
|
||||
3 10.282043 10.133154 -0.148889 1.012298
|
||||
4 11.250121 11.152950 -0.097171 1.013017
|
||||
5 11.310252 11.141657 -0.168595 1.018470
|
||||
6 11.747217 11.609918 -0.137298 1.010807
|
||||
7 12.125695 12.036245 -0.089450 1.008129
|
||||
8 12.307266 12.151053 -0.156213 1.013590
|
||||
9 13.003963 12.919401 -0.084562 1.010013
|
||||
10 13.153367 13.088749 -0.064619 1.006382
|
||||
1 7.620645 7.476898 -0.143747 1.008999
|
||||
2 9.607174 9.498907 -0.108266 1.007015
|
||||
3 9.801363 9.663960 -0.137403 1.008128
|
||||
4 10.703319 10.584638 -0.118680 1.008510
|
||||
5 10.840576 10.764459 -0.076117 1.006565
|
||||
6 11.427614 11.350351 -0.077263 1.004305
|
||||
7 11.714440 11.578566 -0.135874 1.007981
|
||||
8 11.844114 11.718511 -0.125603 1.007577
|
||||
9 12.753182 12.712782 -0.040400 1.003576
|
||||
10 12.788660 12.688868 -0.099792 1.007620
|
||||
---------------------------------------------------------------------------------------------------
|
||||
|
||||
|
||||
-------------------------------------------------------------------------------
|
||||
Tr@BSE@G0W0 correlation energy (singlet) = -0.2663604418
|
||||
Tr@BSE@G0W0 correlation energy (triplet) = -0.0444152746
|
||||
Tr@BSE@G0W0 correlation energy = -0.3107757163
|
||||
Tr@BSE@G0W0 total energy = -76.3717771232
|
||||
Tr@BSE@G0W0 correlation energy (triplet) = -0.0664307498
|
||||
Tr@BSE@G0W0 correlation energy = -0.3327911915
|
||||
Tr@BSE@G0W0 total energy = -76.3937925984
|
||||
-------------------------------------------------------------------------------
|
||||
|
||||
Total CPU time for G0W0 = 46.891 seconds
|
||||
Total CPU time for G0W0 = 91.856 seconds
|
||||
|
||||
Total CPU time for QuAcK = 101.153 seconds
|
||||
Total CPU time for QuAcK = 159.595 seconds
|
||||
|
||||
|
||||
2387
Data/HCl_aVTZ.out
Normal file
2387
Data/HCl_aVTZ.out
Normal file
File diff suppressed because it is too large
Load Diff
5729
Data/HNO_aVTZ.out
5729
Data/HNO_aVTZ.out
File diff suppressed because it is too large
Load Diff
868
Data/N2_VDZ.out
Normal file
868
Data/N2_VDZ.out
Normal file
@ -0,0 +1,868 @@
|
||||
|
||||
******************************************************************************************
|
||||
* QuAcK QuAcK QuAcK *
|
||||
* __ __ __ __ __ __ __ __ __ *
|
||||
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
|
||||
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
|
||||
*|--------------------------------------------------------------------------------------|*
|
||||
******************************************************************************************
|
||||
|
||||
----------------------
|
||||
Number of atoms 2
|
||||
----------------------
|
||||
|
||||
----------------------
|
||||
Number of spin-up electron 7
|
||||
Number of spin-down electron 7
|
||||
Total number of electron 14
|
||||
----------------------
|
||||
|
||||
----------------------
|
||||
Number of core electron 0
|
||||
Number of Rydberg electron 0
|
||||
----------------------
|
||||
|
||||
------------------
|
||||
Molecular geometry
|
||||
------------------
|
||||
Atom n. 1
|
||||
Z = 7.0000000000
|
||||
Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200
|
||||
Atom n. 2
|
||||
Z = 7.0000000000
|
||||
Atom coordinates: 0.0000000000 0.0000000000 1.0400863200
|
||||
|
||||
------------------
|
||||
Nuclear repulsion energy = 23.5557371815
|
||||
------------------
|
||||
|
||||
Gaussian basis set
|
||||
------------------
|
||||
Atom n. 1
|
||||
number of shells 6
|
||||
------------------
|
||||
s-type shell with K = 9
|
||||
Exponents Contraction
|
||||
9046.0000000000 0.0007000000
|
||||
1357.0000000000 0.0053890000
|
||||
309.3000000000 0.0274060000
|
||||
87.7300000000 0.1032070000
|
||||
28.5600000000 0.2787230000
|
||||
10.2100000000 0.4485400000
|
||||
3.8380000000 0.2782380000
|
||||
0.7466000000 0.0154400000
|
||||
0.2248000000 -0.0028640000
|
||||
s-type shell with K = 9
|
||||
Exponents Contraction
|
||||
9046.0000000000 -0.0001530000
|
||||
1357.0000000000 -0.0012080000
|
||||
309.3000000000 -0.0059920000
|
||||
87.7300000000 -0.0245440000
|
||||
28.5600000000 -0.0674590000
|
||||
10.2100000000 -0.1580780000
|
||||
3.8380000000 -0.1218310000
|
||||
0.7466000000 0.5490030000
|
||||
0.2248000000 0.5788150000
|
||||
s-type shell with K = 1
|
||||
Exponents Contraction
|
||||
0.2248000000 1.0000000000
|
||||
p-type shell with K = 4
|
||||
Exponents Contraction
|
||||
13.5500000000 0.0399190000
|
||||
2.9170000000 0.2171690000
|
||||
0.7973000000 0.5103190000
|
||||
0.2185000000 0.4622140000
|
||||
p-type shell with K = 1
|
||||
Exponents Contraction
|
||||
0.2185000000 1.0000000000
|
||||
d-type shell with K = 1
|
||||
Exponents Contraction
|
||||
0.8170000000 1.0000000000
|
||||
------------------
|
||||
Atom n. 2
|
||||
number of shells 6
|
||||
------------------
|
||||
s-type shell with K = 9
|
||||
Exponents Contraction
|
||||
9046.0000000000 0.0007000000
|
||||
1357.0000000000 0.0053890000
|
||||
309.3000000000 0.0274060000
|
||||
87.7300000000 0.1032070000
|
||||
28.5600000000 0.2787230000
|
||||
10.2100000000 0.4485400000
|
||||
3.8380000000 0.2782380000
|
||||
0.7466000000 0.0154400000
|
||||
0.2248000000 -0.0028640000
|
||||
s-type shell with K = 9
|
||||
Exponents Contraction
|
||||
9046.0000000000 -0.0001530000
|
||||
1357.0000000000 -0.0012080000
|
||||
309.3000000000 -0.0059920000
|
||||
87.7300000000 -0.0245440000
|
||||
28.5600000000 -0.0674590000
|
||||
10.2100000000 -0.1580780000
|
||||
3.8380000000 -0.1218310000
|
||||
0.7466000000 0.5490030000
|
||||
0.2248000000 0.5788150000
|
||||
s-type shell with K = 1
|
||||
Exponents Contraction
|
||||
0.2248000000 1.0000000000
|
||||
p-type shell with K = 4
|
||||
Exponents Contraction
|
||||
13.5500000000 0.0399190000
|
||||
2.9170000000 0.2171690000
|
||||
0.7973000000 0.5103190000
|
||||
0.2185000000 0.4622140000
|
||||
p-type shell with K = 1
|
||||
Exponents Contraction
|
||||
0.2185000000 1.0000000000
|
||||
d-type shell with K = 1
|
||||
Exponents Contraction
|
||||
0.8170000000 1.0000000000
|
||||
------------------
|
||||
Number of shells 12
|
||||
------------------
|
||||
|
||||
------------------
|
||||
Number of basis functions 30
|
||||
------------------
|
||||
|
||||
|
||||
Nuclear Coordinates (Angstrom)
|
||||
------------------------------
|
||||
|
||||
-----------------------------------------------------------------------
|
||||
Center Atomic Element Coordinates (Angstroms)
|
||||
Number X Y Z
|
||||
-----------------------------------------------------------------------
|
||||
1 7 N 0.000000 0.000000 -0.550390
|
||||
2 7 N 0.000000 0.000000 0.550390
|
||||
-----------------------------------------------------------------------
|
||||
|
||||
|
||||
Nuclear repulsion :
|
||||
23.555735477
|
||||
|
||||
Atomic Basis set
|
||||
----------------
|
||||
|
||||
-----------------------------------------------------------------------
|
||||
# Angular Coordinates (Bohr) Exponents Coefficients
|
||||
Momentum X Y Z
|
||||
-----------------------------------------------------------------------
|
||||
1-3 S 0.0000 0.0000 -1.0401 9.04600000e+03 7.00000000e-04
|
||||
1.35700000e+03 5.38900000e-03
|
||||
3.09300000e+02 2.74060000e-02
|
||||
8.77300000e+01 1.03207000e-01
|
||||
2.85600000e+01 2.78723000e-01
|
||||
1.02100000e+01 4.48540000e-01
|
||||
3.83800000e+00 2.78238000e-01
|
||||
7.46600000e-01 1.54400000e-02
|
||||
|
||||
9.04600000e+03 -1.53000000e-04
|
||||
1.35700000e+03 -1.20800000e-03
|
||||
3.09300000e+02 -5.99200000e-03
|
||||
8.77300000e+01 -2.45440000e-02
|
||||
2.85600000e+01 -6.74590000e-02
|
||||
1.02100000e+01 -1.58078000e-01
|
||||
3.83800000e+00 -1.21831000e-01
|
||||
7.46600000e-01 5.49003000e-01
|
||||
|
||||
2.24800000e-01 1.00000000e+00
|
||||
|
||||
|
||||
-----------------------------------------------------------------------
|
||||
4-9 P 0.0000 0.0000 -1.0401 1.35500000e+01 3.99190000e-02
|
||||
2.91700000e+00 2.17169000e-01
|
||||
7.97300000e-01 5.10319000e-01
|
||||
|
||||
2.18500000e-01 1.00000000e+00
|
||||
|
||||
|
||||
-----------------------------------------------------------------------
|
||||
10-15 D 0.0000 0.0000 -1.0401 8.17000000e-01 1.00000000e+00
|
||||
|
||||
|
||||
-----------------------------------------------------------------------
|
||||
16-18 S 0.0000 0.0000 1.0401 9.04600000e+03 7.00000000e-04
|
||||
1.35700000e+03 5.38900000e-03
|
||||
3.09300000e+02 2.74060000e-02
|
||||
8.77300000e+01 1.03207000e-01
|
||||
2.85600000e+01 2.78723000e-01
|
||||
1.02100000e+01 4.48540000e-01
|
||||
3.83800000e+00 2.78238000e-01
|
||||
7.46600000e-01 1.54400000e-02
|
||||
|
||||
9.04600000e+03 -1.53000000e-04
|
||||
1.35700000e+03 -1.20800000e-03
|
||||
3.09300000e+02 -5.99200000e-03
|
||||
8.77300000e+01 -2.45440000e-02
|
||||
2.85600000e+01 -6.74590000e-02
|
||||
1.02100000e+01 -1.58078000e-01
|
||||
3.83800000e+00 -1.21831000e-01
|
||||
7.46600000e-01 5.49003000e-01
|
||||
|
||||
2.24800000e-01 1.00000000e+00
|
||||
|
||||
|
||||
-----------------------------------------------------------------------
|
||||
19-24 P 0.0000 0.0000 1.0401 1.35500000e+01 3.99190000e-02
|
||||
2.91700000e+00 2.17169000e-01
|
||||
7.97300000e-01 5.10319000e-01
|
||||
|
||||
2.18500000e-01 1.00000000e+00
|
||||
|
||||
|
||||
-----------------------------------------------------------------------
|
||||
25-30 D 0.0000 0.0000 1.0401 8.17000000e-01 1.00000000e+00
|
||||
|
||||
|
||||
-----------------------------------------------------------------------
|
||||
|
||||
78 significant shell pairs computed in 0.022436 seconds
|
||||
1
|
||||
2
|
||||
3
|
||||
6
|
||||
9
|
||||
15
|
||||
16
|
||||
17
|
||||
18
|
||||
21
|
||||
24
|
||||
Computed ERIs in 0.395509 seconds
|
||||
Scaling integrals by 1.0000000000000000
|
||||
|
||||
Total CPU time for reading integrals = 0.040 seconds
|
||||
|
||||
|
||||
************************************************
|
||||
| Restricted Hartree-Fock calculation |
|
||||
************************************************
|
||||
|
||||
|
||||
----------------------------------------------------
|
||||
| RHF calculation |
|
||||
----------------------------------------------------
|
||||
| # | HF energy | Conv | HL Gap |
|
||||
----------------------------------------------------
|
||||
| 1 | -92.9023687019 | 0.751668 | 0.092337 |
|
||||
| 2 | -113.5375776319 | 0.632986 | 0.372557 |
|
||||
| 3 | -109.8782984201 | 0.145746 | 0.797569 |
|
||||
| 4 | -108.9939130391 | 0.016308 | 0.781968 |
|
||||
| 5 | -108.9241494992 | 0.005439 | 0.779760 |
|
||||
| 6 | -108.9576836562 | 0.000887 | 0.780725 |
|
||||
| 7 | -108.9547815621 | 0.000082 | 0.780709 |
|
||||
| 8 | -108.9542669148 | 0.000012 | 0.780703 |
|
||||
| 9 | -108.9542870831 | 0.000001 | 0.780703 |
|
||||
| 10 | -108.9542868224 | 0.000000 | 0.780703 |
|
||||
----------------------------------------------------
|
||||
|
||||
-----------------------------------------
|
||||
Summary
|
||||
-----------------------------------------
|
||||
One-electron energy = -194.1005645596
|
||||
Kinetic energy = 108.6366323055
|
||||
Potential energy = -302.7371968651
|
||||
-----------------------------------------
|
||||
Two-electron energy = 61.5905405556
|
||||
Coulomb energy = 74.6904696594
|
||||
Exchange energy = -13.0999291037
|
||||
-----------------------------------------
|
||||
Electronic energy = -132.5100240039
|
||||
Nuclear repulsion = 23.5557371815
|
||||
Hartree-Fock energy = -108.9542868224
|
||||
-----------------------------------------
|
||||
HF HOMO energy (eV) = -16.522192
|
||||
HF LUMO energy (eV) = 4.721827
|
||||
HF HOMO-LUMO gap (eV) = 21.244019
|
||||
-----------------------------------------
|
||||
|
||||
---------------------------------------
|
||||
MO coefficients
|
||||
---------------------------------------
|
||||
1 2 3 4 5
|
||||
1 0.70707804 -0.70783246 -0.00841069 -0.00257335 0.01194991
|
||||
2 0.00291526 -0.00352259 0.66149843 -0.65339182 -0.19775491
|
||||
3 -0.00014386 0.00181528 0.18930499 -0.43593105 -0.34111100
|
||||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
6 0.00214555 -0.00310059 0.31990467 0.31933405 0.66944746
|
||||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
9 -0.00044019 0.00051728 0.03578907 0.10943578 0.21229529
|
||||
10 -0.00139982 0.00122397 -0.01036163 -0.00397856 -0.00533091
|
||||
11 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
|
||||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
13 -0.00139982 0.00122397 -0.01036163 -0.00397856 -0.00533090
|
||||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
15 -0.00073272 -0.00043220 0.03194192 0.01698019 0.03128664
|
||||
16 0.70707804 0.70783246 -0.00841069 0.00257335 0.01194991
|
||||
17 0.00291526 0.00352259 0.66149843 0.65339182 -0.19775491
|
||||
18 -0.00014386 -0.00181528 0.18930499 0.43593105 -0.34111100
|
||||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
21 -0.00214555 -0.00310059 -0.31990467 0.31933405 -0.66944746
|
||||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
24 0.00044019 0.00051728 -0.03578907 0.10943578 -0.21229529
|
||||
25 -0.00139982 -0.00122397 -0.01036163 0.00397856 -0.00533091
|
||||
26 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
|
||||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
28 -0.00139982 -0.00122397 -0.01036163 0.00397856 -0.00533090
|
||||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
30 -0.00073272 0.00043220 0.03194192 -0.01698019 0.03128664
|
||||
6 7 8 9 10
|
||||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.01923584
|
||||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.35523935
|
||||
3 0.00000000 0.00000000 0.00000000 0.00000000 -3.76494803
|
||||
4 -0.54190098 -0.31953812 0.54426144 -0.32093332 0.00000000
|
||||
5 -0.31953812 0.54190097 0.32093332 0.54426144 0.00000000
|
||||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.09608215
|
||||
7 -0.22182143 -0.13079955 0.58110778 -0.34266041 0.00000000
|
||||
8 -0.13079955 0.22182143 0.34266041 0.58110778 0.00000000
|
||||
9 0.00000000 0.00000000 0.00000000 0.00000000 -2.57362377
|
||||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00709460
|
||||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
12 -0.04082805 -0.02407473 -0.01126601 0.00664320 0.00000000
|
||||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00709460
|
||||
14 -0.02407473 0.04082805 -0.00664320 -0.01126601 0.00000000
|
||||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.08057031
|
||||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.01923584
|
||||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.35523935
|
||||
18 0.00000000 0.00000000 0.00000000 0.00000000 3.76494803
|
||||
19 -0.54190098 -0.31953812 -0.54426144 0.32093332 0.00000000
|
||||
20 -0.31953812 0.54190097 -0.32093332 -0.54426144 0.00000000
|
||||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.09608215
|
||||
22 -0.22182143 -0.13079955 -0.58110778 0.34266041 0.00000000
|
||||
23 -0.13079955 0.22182143 -0.34266041 -0.58110778 0.00000000
|
||||
24 0.00000000 0.00000000 0.00000000 0.00000000 -2.57362377
|
||||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00709460
|
||||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
27 0.04082805 0.02407473 -0.01126601 0.00664320 0.00000000
|
||||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.00709460
|
||||
29 0.02407473 -0.04082805 -0.00664320 -0.01126601 0.00000000
|
||||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.08057031
|
||||
11 12 13 14 15
|
||||
1 -0.28566531 0.00000000 0.00000000 0.31500449 0.00000000
|
||||
2 -1.09754018 0.00000000 0.00000000 1.38047691 0.00000000
|
||||
3 0.47151176 0.00000000 0.00000000 -1.06255116 0.00000000
|
||||
4 0.00000000 -0.81752972 0.48206100 0.00000000 -0.93095063
|
||||
5 0.00000000 -0.48206100 -0.81752972 0.00000000 -0.54894073
|
||||
6 -0.48767162 0.00000000 0.00000000 -0.61885137 0.00000000
|
||||
7 0.00000000 0.53409614 -0.31493279 0.00000000 0.99527022
|
||||
8 0.00000000 0.31493279 0.53409614 0.00000000 0.58686717
|
||||
9 0.83409007 0.00000000 0.00000000 0.48018006 0.00000000
|
||||
10 -0.07539252 0.00000000 0.00000000 0.16667999 0.00000000
|
||||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
12 0.00000000 -0.08907732 0.05252494 0.00000000 0.05820003
|
||||
13 -0.07539252 0.00000000 0.00000000 0.16667998 0.00000000
|
||||
14 0.00000000 -0.05252494 -0.08907732 0.00000000 0.03431800
|
||||
15 -0.18349916 0.00000000 0.00000000 0.17270357 0.00000000
|
||||
16 -0.28566531 0.00000000 0.00000000 0.31500449 0.00000000
|
||||
17 -1.09754018 0.00000000 0.00000000 1.38047691 0.00000000
|
||||
18 0.47151176 0.00000000 0.00000000 -1.06255116 0.00000000
|
||||
19 0.00000000 -0.81752972 0.48206100 0.00000000 0.93095063
|
||||
20 0.00000000 -0.48206100 -0.81752972 0.00000000 0.54894073
|
||||
21 0.48767162 0.00000000 0.00000000 0.61885137 0.00000000
|
||||
22 0.00000000 0.53409614 -0.31493279 0.00000000 -0.99527022
|
||||
23 0.00000000 0.31493279 0.53409614 0.00000000 -0.58686717
|
||||
24 -0.83409007 0.00000000 0.00000000 -0.48018006 0.00000000
|
||||
25 -0.07539252 0.00000000 0.00000000 0.16667999 0.00000000
|
||||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
27 0.00000000 0.08907732 -0.05252494 0.00000000 0.05820003
|
||||
28 -0.07539252 0.00000000 0.00000000 0.16667998 0.00000000
|
||||
29 0.00000000 0.05252494 0.08907732 0.00000000 0.03431800
|
||||
30 -0.18349916 0.00000000 0.00000000 0.17270357 0.00000000
|
||||
16 17 18 19 20
|
||||
1 0.00000000 -0.23192981 -0.66256502 -0.00000000 0.00000000
|
||||
2 0.00000000 -0.64087885 -2.70680406 -0.00000000 0.00000000
|
||||
3 0.00000000 1.73645820 6.59929609 0.00000000 -0.00000000
|
||||
4 0.54894073 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
5 -0.93095063 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
6 0.00000000 0.99914185 -0.42170596 0.00000000 -0.00000000
|
||||
7 -0.58686717 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
8 0.99527022 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
9 0.00000000 0.23876574 2.92844761 -0.00000000 0.00000000
|
||||
10 0.00000000 -0.02023846 -0.27461449 0.00299460 -0.56595225
|
||||
11 0.00000000 -0.00000000 0.00000000 0.65350537 0.00345787
|
||||
12 -0.03431800 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
13 0.00000000 -0.02023846 -0.27461449 -0.00299460 0.56595225
|
||||
14 0.05820003 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
15 0.00000000 -0.37292891 0.02144186 -0.00000000 0.00000000
|
||||
16 0.00000000 0.23192981 0.66256502 -0.00000000 0.00000000
|
||||
17 0.00000000 0.64087885 2.70680406 -0.00000000 0.00000000
|
||||
18 0.00000000 -1.73645820 -6.59929609 0.00000000 -0.00000000
|
||||
19 -0.54894073 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
20 0.93095063 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
21 0.00000000 0.99914185 -0.42170596 -0.00000000 0.00000000
|
||||
22 0.58686717 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
23 -0.99527022 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
24 0.00000000 0.23876574 2.92844761 0.00000000 -0.00000000
|
||||
25 0.00000000 0.02023846 0.27461449 0.00299460 -0.56595225
|
||||
26 0.00000000 0.00000000 0.00000000 0.65350537 0.00345787
|
||||
27 -0.03431800 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
28 0.00000000 0.02023846 0.27461449 -0.00299460 0.56595225
|
||||
29 0.05820003 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
30 0.00000000 0.37292891 -0.02144186 -0.00000000 0.00000000
|
||||
21 22 23 24 25
|
||||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.29232950
|
||||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.72408264
|
||||
3 0.00000000 0.00000000 -0.00000000 -0.00000000 0.54209863
|
||||
4 0.21585416 0.36606382 0.00000000 0.00000000 0.00000000
|
||||
5 -0.36606383 0.21585416 0.00000000 0.00000000 0.00000000
|
||||
6 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.51476667
|
||||
7 -0.03473362 -0.05890423 0.00000000 0.00000000 0.00000000
|
||||
8 0.05890423 -0.03473362 0.00000000 0.00000000 0.00000000
|
||||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.55499870
|
||||
10 0.00000000 0.00000000 -0.00033974 -0.67246481 -0.66089162
|
||||
11 0.00000000 0.00000000 -0.77649548 0.00039230 0.00000000
|
||||
12 -0.30240614 -0.51284603 0.00000000 0.00000000 0.00000000
|
||||
13 0.00000000 0.00000000 0.00033974 0.67246481 -0.66089162
|
||||
14 0.51284603 -0.30240614 0.00000000 0.00000000 0.00000000
|
||||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.56476632
|
||||
16 0.00000000 0.00000000 -0.00000000 0.00000000 -0.29232950
|
||||
17 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.72408264
|
||||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.54209863
|
||||
19 0.21585416 0.36606382 0.00000000 0.00000000 0.00000000
|
||||
20 -0.36606383 0.21585416 0.00000000 0.00000000 0.00000000
|
||||
21 0.00000000 0.00000000 -0.00000000 -0.00000000 0.51476667
|
||||
22 -0.03473362 -0.05890423 0.00000000 0.00000000 0.00000000
|
||||
23 0.05890423 -0.03473362 0.00000000 0.00000000 0.00000000
|
||||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.55499870
|
||||
25 0.00000000 0.00000000 0.00033974 0.67246481 -0.66089162
|
||||
26 0.00000000 0.00000000 0.77649548 -0.00039230 0.00000000
|
||||
27 0.30240614 0.51284603 0.00000000 0.00000000 0.00000000
|
||||
28 0.00000000 0.00000000 -0.00033974 -0.67246481 -0.66089162
|
||||
29 -0.51284603 0.30240614 0.00000000 0.00000000 0.00000000
|
||||
30 0.00000000 0.00000000 -0.00000000 -0.00000000 0.56476632
|
||||
26 27 28 29 30
|
||||
1 0.00000000 0.00000000 0.18039697 -0.33324342 0.12376861
|
||||
2 0.00000000 0.00000000 0.79728793 -2.55988606 -1.06703607
|
||||
3 0.00000000 0.00000000 2.86862874 -0.83568099 -4.00164285
|
||||
4 -0.17911893 -0.30377574 0.00000000 0.00000000 0.00000000
|
||||
5 0.30377574 -0.17911893 0.00000000 0.00000000 0.00000000
|
||||
6 0.00000000 0.00000000 1.64415893 -0.19800783 0.58741856
|
||||
7 -0.23458913 -0.39785013 0.00000000 0.00000000 0.00000000
|
||||
8 0.39785013 -0.23458913 0.00000000 0.00000000 0.00000000
|
||||
9 0.00000000 0.00000000 1.53516229 0.04688684 -1.24259112
|
||||
10 0.00000000 0.00000000 -0.48533199 0.82415548 1.11774234
|
||||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
12 -0.55888992 -0.94784625 0.00000000 0.00000000 0.00000000
|
||||
13 0.00000000 0.00000000 -0.48533199 0.82415548 1.11774234
|
||||
14 0.94784625 -0.55888992 0.00000000 0.00000000 0.00000000
|
||||
15 0.00000000 0.00000000 1.33599550 1.08886792 1.21077588
|
||||
16 0.00000000 0.00000000 -0.18039697 -0.33324342 -0.12376861
|
||||
17 0.00000000 0.00000000 -0.79728793 -2.55988606 1.06703607
|
||||
18 0.00000000 0.00000000 -2.86862874 -0.83568099 4.00164285
|
||||
19 0.17911893 0.30377574 0.00000000 0.00000000 0.00000000
|
||||
20 -0.30377574 0.17911893 0.00000000 0.00000000 0.00000000
|
||||
21 0.00000000 0.00000000 1.64415893 0.19800783 0.58741856
|
||||
22 0.23458913 0.39785013 0.00000000 0.00000000 0.00000000
|
||||
23 -0.39785013 0.23458913 0.00000000 0.00000000 0.00000000
|
||||
24 0.00000000 0.00000000 1.53516229 -0.04688684 -1.24259112
|
||||
25 0.00000000 0.00000000 0.48533199 0.82415548 -1.11774234
|
||||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
27 -0.55888992 -0.94784625 0.00000000 0.00000000 0.00000000
|
||||
28 0.00000000 0.00000000 0.48533199 0.82415548 -1.11774234
|
||||
29 0.94784625 -0.55888992 0.00000000 0.00000000 0.00000000
|
||||
30 0.00000000 0.00000000 -1.33599550 1.08886792 -1.21077588
|
||||
|
||||
---------------------------------------
|
||||
MO energies
|
||||
---------------------------------------
|
||||
1
|
||||
1 -15.68864992
|
||||
2 -15.68528219
|
||||
3 -1.46925264
|
||||
4 -0.77563124
|
||||
5 -0.62656726
|
||||
6 -0.60717937
|
||||
7 -0.60717937
|
||||
8 0.17352394
|
||||
9 0.17352394
|
||||
10 0.59202179
|
||||
11 0.80495810
|
||||
12 0.87268478
|
||||
13 0.87268478
|
||||
14 0.88131871
|
||||
15 1.04987849
|
||||
16 1.04987849
|
||||
17 1.10180649
|
||||
18 1.57653120
|
||||
19 1.75814979
|
||||
20 1.75814979
|
||||
21 1.87841174
|
||||
22 1.87841174
|
||||
23 2.29649099
|
||||
24 2.29649099
|
||||
25 2.79256976
|
||||
26 2.99248065
|
||||
27 2.99248065
|
||||
28 3.26575127
|
||||
29 3.86381516
|
||||
30 4.19893471
|
||||
|
||||
Total CPU time for RHF = 0.012 seconds
|
||||
|
||||
|
||||
AO to MO transformation... Please be patient
|
||||
|
||||
Total CPU time for AO to MO transformation = 0.064 seconds
|
||||
|
||||
|
||||
************************************************
|
||||
| One-shot G0W0 calculation |
|
||||
************************************************
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
*** Quasiparticle energies obtained by linearization ***
|
||||
|
||||
|
||||
-------------------------------------------------------------
|
||||
| RPA@G0W0 calculation: singlet manifold |
|
||||
-------------------------------------------------------------
|
||||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||||
-------------------------------------------------------------
|
||||
| 1 | 0.780703 | 21.244019 |
|
||||
| 2 | 0.829354 | 22.567864 |
|
||||
| 3 | 0.829354 | 22.567864 |
|
||||
| 4 | 0.856859 | 23.316325 |
|
||||
| 5 | 0.856859 | 23.316325 |
|
||||
| 6 | 1.050880 | 28.595888 |
|
||||
| 7 | 1.050880 | 28.595888 |
|
||||
| 8 | 1.053823 | 28.675997 |
|
||||
| 9 | 1.220176 | 33.202684 |
|
||||
| 10 | 1.220176 | 33.202684 |
|
||||
| 11 | 1.260993 | 34.313369 |
|
||||
| 12 | 1.395525 | 37.974173 |
|
||||
| 13 | 1.455150 | 39.596653 |
|
||||
| 14 | 1.455150 | 39.596653 |
|
||||
| 15 | 1.477753 | 40.211720 |
|
||||
| 16 | 1.479864 | 40.269155 |
|
||||
| 17 | 1.499637 | 40.807203 |
|
||||
| 18 | 1.499637 | 40.807203 |
|
||||
| 19 | 1.512066 | 41.145399 |
|
||||
| 20 | 1.512066 | 41.145399 |
|
||||
| 21 | 1.533032 | 41.715923 |
|
||||
| 22 | 1.533032 | 41.715923 |
|
||||
| 23 | 1.540971 | 41.931959 |
|
||||
| 24 | 1.603637 | 43.637179 |
|
||||
| 25 | 1.657058 | 45.090841 |
|
||||
| 26 | 1.657968 | 45.115606 |
|
||||
| 27 | 1.657968 | 45.115606 |
|
||||
| 28 | 1.676997 | 45.633421 |
|
||||
| 29 | 1.676997 | 45.633421 |
|
||||
| 30 | 1.680402 | 45.726066 |
|
||||
| 31 | 1.686442 | 45.890432 |
|
||||
| 32 | 1.686442 | 45.890432 |
|
||||
-------------------------------------------------------------
|
||||
|
||||
-------------------------------------------------------------------------------
|
||||
One-shot G0W0 calculation
|
||||
-------------------------------------------------------------------------------
|
||||
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
|
||||
-------------------------------------------------------------------------------
|
||||
| 1 | -426.909909 | 12.088230 | 0.841496 | -416.737712 |
|
||||
| 2 | -426.818268 | 12.065369 | 0.842134 | -416.657612 |
|
||||
| 3 | -39.980401 | 4.625240 | 0.751478 | -36.504633 |
|
||||
| 4 | -21.106001 | 1.741852 | 0.920991 | -19.501771 |
|
||||
| 5 | -17.049763 | 1.230381 | 0.939935 | -15.893285 |
|
||||
| 6 | -16.522192 | -0.202233 | 0.953551 | -16.715032 |
|
||||
| 7 | -16.522192 | -0.202233 | 0.953551 | -16.715032 |
|
||||
| 8 | 4.721827 | -0.752946 | 0.960595 | 3.998550 |
|
||||
| 9 | 4.721827 | -0.752946 | 0.960595 | 3.998550 |
|
||||
| 10 | 16.109733 | -0.780709 | 0.978755 | 15.345610 |
|
||||
| 11 | 21.904026 | -0.695009 | 0.981060 | 21.222181 |
|
||||
| 12 | 23.746962 | -1.675293 | 0.957995 | 22.142041 |
|
||||
| 13 | 23.746962 | -1.675293 | 0.957995 | 22.142041 |
|
||||
| 14 | 23.981904 | -1.514886 | 0.955014 | 22.535166 |
|
||||
| 15 | 28.568649 | -2.521295 | 0.927998 | 26.228893 |
|
||||
| 16 | 28.568649 | -2.521295 | 0.927998 | 26.228893 |
|
||||
| 17 | 29.981682 | -2.464786 | 0.892186 | 27.782634 |
|
||||
| 18 | 42.899599 | -2.738701 | 0.817905 | 40.659601 |
|
||||
| 19 | 47.841693 | -2.197941 | 0.823329 | 46.032064 |
|
||||
| 20 | 47.841693 | -2.197941 | 0.823329 | 46.032064 |
|
||||
| 21 | 51.114187 | -2.318611 | 0.482881 | 49.994574 |
|
||||
| 22 | 51.114187 | -2.318611 | 0.482881 | 49.994574 |
|
||||
| 23 | 62.490703 | -3.703309 | 0.808085 | 59.498114 |
|
||||
| 24 | 62.490703 | -3.703309 | 0.808085 | 59.498114 |
|
||||
| 25 | 75.989694 | -3.929923 | 0.146535 | 75.413823 |
|
||||
| 26 | 81.429546 | 4.672079 | 0.163248 | 82.192254 |
|
||||
| 27 | 81.429546 | 4.672078 | 0.163248 | 82.192254 |
|
||||
| 28 | 88.865618 | -4.139694 | 0.300321 | 87.622383 |
|
||||
| 29 | 105.139766 | 1.523578 | 0.197558 | 105.440761 |
|
||||
| 30 | 114.258833 | -1.719390 | 0.693266 | 113.066839 |
|
||||
-------------------------------------------------------------------------------
|
||||
G0W0 HOMO energy (eV): -16.715032
|
||||
G0W0 LUMO energy (eV): 3.998550
|
||||
G0W0 HOMO-LUMO gap (eV): 20.713582
|
||||
-------------------------------------------------------------------------------
|
||||
|
||||
|
||||
-------------------------------------------------------------------------------
|
||||
Tr@RPA@G0W0 correlation energy (singlet) = -0.3415408493
|
||||
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
|
||||
Tr@RPA@G0W0 correlation energy = -0.3415408493
|
||||
Tr@RPA@G0W0 total energy = -109.2958276717
|
||||
-------------------------------------------------------------------------------
|
||||
|
||||
|
||||
-------------------------------------------------------------
|
||||
| BSE calculation: singlet manifold |
|
||||
-------------------------------------------------------------
|
||||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||||
-------------------------------------------------------------
|
||||
| 1 | 0.356551 | 9.702248 |
|
||||
| 2 | 0.363903 | 9.902314 |
|
||||
| 3 | 0.363903 | 9.902314 |
|
||||
| 4 | 0.380974 | 10.366825 |
|
||||
| 5 | 0.380974 | 10.366825 |
|
||||
| 6 | 0.551255 | 15.000400 |
|
||||
| 7 | 0.551255 | 15.000400 |
|
||||
| 8 | 0.575955 | 15.672547 |
|
||||
| 9 | 0.840745 | 22.877840 |
|
||||
| 10 | 0.867993 | 23.619291 |
|
||||
| 11 | 0.867993 | 23.619291 |
|
||||
| 12 | 0.975362 | 26.540952 |
|
||||
| 13 | 1.027254 | 27.952993 |
|
||||
| 14 | 1.032271 | 28.089511 |
|
||||
| 15 | 1.032271 | 28.089511 |
|
||||
| 16 | 1.047879 | 28.514247 |
|
||||
| 17 | 1.047879 | 28.514247 |
|
||||
| 18 | 1.052417 | 28.637721 |
|
||||
| 19 | 1.056235 | 28.741625 |
|
||||
| 20 | 1.056235 | 28.741625 |
|
||||
| 21 | 1.090049 | 29.661742 |
|
||||
| 22 | 1.090673 | 29.678731 |
|
||||
| 23 | 1.090673 | 29.678732 |
|
||||
| 24 | 1.107044 | 30.124212 |
|
||||
| 25 | 1.107044 | 30.124212 |
|
||||
| 26 | 1.149541 | 31.280610 |
|
||||
| 27 | 1.161798 | 31.614143 |
|
||||
| 28 | 1.161798 | 31.614143 |
|
||||
| 29 | 1.204631 | 32.779683 |
|
||||
| 30 | 1.204631 | 32.779683 |
|
||||
| 31 | 1.209388 | 32.909131 |
|
||||
| 32 | 1.211874 | 32.976783 |
|
||||
-------------------------------------------------------------
|
||||
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 1: 9.702248 eV
|
||||
--------------------------------
|
||||
6 -> 9 = -0.498621
|
||||
7 -> 8 = -0.498621
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 2: 9.902314 eV
|
||||
--------------------------------
|
||||
5 -> 8 = 0.704354
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 3: 9.902314 eV
|
||||
--------------------------------
|
||||
5 -> 9 = 0.704354
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 4: 10.366825 eV
|
||||
--------------------------------
|
||||
6 -> 8 = -0.461600
|
||||
6 -> 9 = -0.189201
|
||||
7 -> 8 = 0.189201
|
||||
7 -> 9 = -0.461600
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 5: 10.366825 eV
|
||||
--------------------------------
|
||||
6 -> 8 = 0.189201
|
||||
6 -> 9 = -0.461600
|
||||
7 -> 8 = 0.461600
|
||||
7 -> 9 = 0.189201
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 6: 15.000400 eV
|
||||
--------------------------------
|
||||
4 -> 8 = -0.706179
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 7: 15.000400 eV
|
||||
--------------------------------
|
||||
4 -> 9 = -0.706179
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 8: 15.672547 eV
|
||||
--------------------------------
|
||||
5 -> 17 = 0.108913
|
||||
6 -> 8 = 0.502272
|
||||
7 -> 9 = -0.502272
|
||||
6 <- 8 = -0.110890
|
||||
7 <- 9 = 0.110890
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 9: 22.877840 eV
|
||||
--------------------------------
|
||||
5 -> 10 = -0.701277
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 10: 23.619291 eV
|
||||
--------------------------------
|
||||
7 -> 10 = -0.702058
|
||||
|
||||
---------------------------------------------------------------------------------------------------
|
||||
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
||||
---------------------------------------------------------------------------------------------------
|
||||
BSE neutral excitation must be lower than the GW gap = 20.713582 eV
|
||||
---------------------------------------------------------------------------------------------------
|
||||
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
||||
---------------------------------------------------------------------------------------------------
|
||||
1 9.702248 9.370365 -0.331882 1.022300
|
||||
2 9.902314 9.581132 -0.321182 1.023638
|
||||
3 9.902314 9.581132 -0.321182 1.023638
|
||||
4 10.366825 10.054922 -0.311904 1.023083
|
||||
5 10.366825 10.054922 -0.311904 1.023083
|
||||
6 15.000400 14.794246 -0.206153 1.020594
|
||||
7 15.000400 14.794246 -0.206153 1.020594
|
||||
8 15.672547 15.501223 -0.171324 1.026350
|
||||
9 22.877840 22.725487 -0.152353 1.011860
|
||||
10 23.619291 23.511916 -0.107375 1.008475
|
||||
---------------------------------------------------------------------------------------------------
|
||||
|
||||
|
||||
-------------------------------------------------------------
|
||||
| BSE calculation: triplet manifold |
|
||||
-------------------------------------------------------------
|
||||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||||
-------------------------------------------------------------
|
||||
| 1 | 0.271618 | 7.391090 |
|
||||
| 2 | 0.296571 | 8.070096 |
|
||||
| 3 | 0.296571 | 8.070096 |
|
||||
| 4 | 0.314610 | 8.560968 |
|
||||
| 5 | 0.314610 | 8.560968 |
|
||||
| 6 | 0.356551 | 9.702248 |
|
||||
| 7 | 0.424452 | 11.549931 |
|
||||
| 8 | 0.424452 | 11.549931 |
|
||||
| 9 | 0.780147 | 21.228878 |
|
||||
| 10 | 0.828058 | 22.532610 |
|
||||
| 11 | 0.828058 | 22.532610 |
|
||||
| 12 | 0.889673 | 24.209246 |
|
||||
| 13 | 0.974822 | 26.526247 |
|
||||
| 14 | 0.987445 | 26.869737 |
|
||||
| 15 | 0.987445 | 26.869737 |
|
||||
| 16 | 1.002829 | 27.288371 |
|
||||
| 17 | 1.007803 | 27.423711 |
|
||||
| 18 | 1.007803 | 27.423711 |
|
||||
| 19 | 1.021855 | 27.806082 |
|
||||
| 20 | 1.021855 | 27.806082 |
|
||||
| 21 | 1.022359 | 27.819817 |
|
||||
| 22 | 1.022359 | 27.819817 |
|
||||
| 23 | 1.036149 | 28.195050 |
|
||||
| 24 | 1.052417 | 28.637721 |
|
||||
| 25 | 1.061539 | 28.885936 |
|
||||
| 26 | 1.087258 | 29.585810 |
|
||||
| 27 | 1.087258 | 29.585810 |
|
||||
| 28 | 1.112203 | 30.264581 |
|
||||
| 29 | 1.112203 | 30.264581 |
|
||||
| 30 | 1.131771 | 30.797046 |
|
||||
| 31 | 1.167755 | 31.776219 |
|
||||
| 32 | 1.184526 | 32.232585 |
|
||||
-------------------------------------------------------------
|
||||
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 1: 7.391090 eV
|
||||
--------------------------------
|
||||
6 -> 8 = -0.501505
|
||||
7 -> 9 = 0.501505
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 2: 8.070096 eV
|
||||
--------------------------------
|
||||
5 -> 8 = -0.705010
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 3: 8.070096 eV
|
||||
--------------------------------
|
||||
5 -> 9 = 0.705010
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 4: 8.560968 eV
|
||||
--------------------------------
|
||||
6 -> 8 = 0.487805
|
||||
6 -> 9 = -0.106914
|
||||
7 -> 8 = 0.106914
|
||||
7 -> 9 = 0.487805
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 5: 8.560968 eV
|
||||
--------------------------------
|
||||
6 -> 8 = -0.106914
|
||||
6 -> 9 = -0.487805
|
||||
7 -> 8 = 0.487805
|
||||
7 -> 9 = -0.106914
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 6: 9.702248 eV
|
||||
--------------------------------
|
||||
6 -> 9 = 0.498621
|
||||
7 -> 8 = 0.498621
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 7: 11.549931 eV
|
||||
--------------------------------
|
||||
4 -> 8 = -0.705031
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 8: 11.549931 eV
|
||||
--------------------------------
|
||||
4 -> 9 = -0.705031
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 9: 21.228878 eV
|
||||
--------------------------------
|
||||
4 -> 11 = 0.073107
|
||||
4 -> 14 = 0.090851
|
||||
5 -> 10 = -0.694269
|
||||
|
||||
--------------------------------
|
||||
Excitation n. 10: 22.532610 eV
|
||||
--------------------------------
|
||||
3 -> 9 = 0.110162
|
||||
7 -> 10 = -0.687100
|
||||
7 -> 17 = 0.103955
|
||||
|
||||
---------------------------------------------------------------------------------------------------
|
||||
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
||||
---------------------------------------------------------------------------------------------------
|
||||
BSE neutral excitation must be lower than the GW gap = 20.713582 eV
|
||||
---------------------------------------------------------------------------------------------------
|
||||
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
||||
---------------------------------------------------------------------------------------------------
|
||||
1 7.391090 6.914295 -0.476794 1.023982
|
||||
2 8.070096 7.654048 -0.416048 1.023364
|
||||
3 8.070096 7.654048 -0.416048 1.023364
|
||||
4 8.560968 8.150090 -0.410878 1.023149
|
||||
5 8.560968 8.150090 -0.410878 1.023149
|
||||
6 9.702248 9.370365 -0.331882 1.022300
|
||||
7 11.549931 11.151086 -0.398844 1.021964
|
||||
8 11.549931 11.151087 -0.398844 1.021964
|
||||
9 21.228878 20.949169 -0.279710 1.015296
|
||||
10 22.532610 22.310557 -0.222053 1.012774
|
||||
---------------------------------------------------------------------------------------------------
|
||||
|
||||
|
||||
-------------------------------------------------------------------------------
|
||||
Tr@BSE@G0W0 correlation energy (singlet) = -0.3041998280
|
||||
Tr@BSE@G0W0 correlation energy (triplet) = -0.0613641004
|
||||
Tr@BSE@G0W0 correlation energy = -0.3655639285
|
||||
Tr@BSE@G0W0 total energy = -109.3198507509
|
||||
-------------------------------------------------------------------------------
|
||||
|
||||
Total CPU time for G0W0 = 0.927 seconds
|
||||
|
||||
Total CPU time for QuAcK = 1.045 seconds
|
||||
|
||||
4985
Data/N2_VQZ.out
Normal file
4985
Data/N2_VQZ.out
Normal file
File diff suppressed because it is too large
Load Diff
1815
Data/N2_VTZ.out
Normal file
1815
Data/N2_VTZ.out
Normal file
File diff suppressed because it is too large
Load Diff
1302
Data/N2_aVDZ.out
Normal file
1302
Data/N2_aVDZ.out
Normal file
File diff suppressed because it is too large
Load Diff
10139
Data/N2_aVQZ.out
Normal file
10139
Data/N2_aVQZ.out
Normal file
File diff suppressed because it is too large
Load Diff
3975
Data/N2_aVTZ.out
3975
Data/N2_aVTZ.out
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue
Block a user