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BSEdyn.tex
44
BSEdyn.tex
@ -742,18 +742,18 @@ All the static and dynamic BSE calculations have been performed with the softwar
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& \tabc{$\Om{s}{\stat}$} & \tabc{$\Delta\Om{s}{\dyn}$(dTDA)} & \tabc{$\Delta\Om{s}{\dyn}$}
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& \tabc{$\Om{s}{\stat}$} & \tabc{$\Delta\Om{s}{\dyn}$(dTDA)} & \tabc{$\Delta\Om{s}{\dyn}$}
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& \tabc{$\Om{s}{\stat}$} & \tabc{$\Delta\Om{s}{\dyn}$(dTDA)} & \tabc{$\Delta\Om{s}{\dyn}$} \\
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& \tabc{$\Om{s}{\stat}$} & \tabc{$\Delta\Om{s}{\dyn}$(dTDA)} & \tabc{$\Delta\Om{s}{\dyn}$} \\
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\hline
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\hline
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$^1\Pi_g(n \ra \pis)$ & Val. & 9.90 & -0.32 & -0.33 & 9.92 & -0.40 & -0.42 & 10.01 & -0.42 & - \\
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$^1\Pi_g(n \ra \pis)$ & Val. & 9.90 & -0.32 & -0.33 & 9.92 & -0.40 & -0.42 & 10.01 & -0.42 & -0.42 \\
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$^1\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.70 & -0.33 & -0.31 & 9.61 & -0.42 & -0.36 & 9.69 & -0.44 & - \\
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$^1\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.70 & -0.33 & -0.31 & 9.61 & -0.42 & -0.36 & 9.69 & -0.44 & -0.40 \\
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$^1\Delta_u(\pi \ra \pis)$ & Val. & 10.37 & -0.31 & -0.32 & 10.27 & -0.39 & -0.42 & 10.34 & -0.41 & - \\
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$^1\Delta_u(\pi \ra \pis)$ & Val. & 10.37 & -0.31 & -0.32 & 10.27 & -0.39 & -0.42 & 10.34 & -0.41 & -0.41 \\
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$^1\Sigma_g^+$(R) & Ryd. & 15.67 & -0.17 & -0.59 & 15.04 & -0.21 & -0.46 & 14.72 & -0.21 & - \\
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$^1\Sigma_g^+$(R) & Ryd. & 15.67 & -0.17 & -0.59 & 15.04 & -0.21 & -0.46 & 14.72 & -0.21 & -0.33 \\
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$^1\Pi_u$(R) & Ryd. & 15.00 & -0.21 & -0.26 & 14.75 & -0.27 & -0.30 & 14.72 & -0.29 & - \\
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$^1\Pi_u$(R) & Ryd. & 15.00 & -0.21 & -0.26 & 14.75 & -0.27 & -0.30 & 14.72 & -0.29 & -0.30 \\
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$^1\Sigma_u^+$(R) & Ryd. & 22.88\fnm[1] & -0.15 & -0.20 & 19.03 & -0.08 & -0.07 & 16.78 & -0.06 & - \\
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$^1\Sigma_u^+$(R) & Ryd. & 22.88\fnm[1] & -0.15 & -0.20 & 19.03 & -0.08 & -0.07 & 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 & -0.10 & 16.93 & -0.09 & - \\
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$^1\Pi_u$(R) & Ryd. & 23.62\fnm[1] & -0.11 & -0.10 & 19.15 & -0.11 & -0.10 & 16.93 & -0.09 & -0.08 \\
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\\
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\\
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$^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 7.39 & -0.48 & -0.69 & 7.46 & -0.59 & -0.41 & 7.59 & -0.62 & - \\
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$^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 7.39 & -0.48 & -0.69 & 7.46 & -0.59 & -0.41 & 7.59 & -0.62 & -0.50 \\
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$^3\Pi_g(n \ra \pis)$ & Val. & 8.07 & -0.42 & -0.43 & 8.14 & -0.52 & -0.48 & 8.24 & -0.54 & - \\
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$^3\Pi_g(n \ra \pis)$ & Val. & 8.07 & -0.42 & -0.43 & 8.14 & -0.52 & -0.48 & 8.24 & -0.54 & -0.48 \\
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$^3\Delta_u(\pi \ra \pis)$ & Val. & 8.56 & -0.41 & -0.40 & 8.52 & -0.52 & -0.40 & 8.62 & -0.55 & - \\
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$^3\Delta_u(\pi \ra \pis)$ & Val. & 8.56 & -0.41 & -0.40 & 8.52 & -0.52 & -0.40 & 8.62 & -0.55 & -0.41 \\
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$^3\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.70 & -0.33 & -0.31 & 9.61 & -0.42 & -0.36 & 9.69 & -0.44 & - \\
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$^3\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.70 & -0.33 & -0.31 & 9.61 & -0.42 & -0.36 & 9.69 & -0.44 & -0.40 \\
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\hline
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\hline
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\\
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\\
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& & \mc{3}{c}{aug-cc-pVDZ ($\Eg^{\GW} = 19.49$ eV)}
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& & \mc{3}{c}{aug-cc-pVDZ ($\Eg^{\GW} = 19.49$ eV)}
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@ -764,18 +764,18 @@ All the static and dynamic BSE calculations have been performed with the softwar
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& \tabc{$\Om{s}{\stat}$} & \tabc{$\Delta\Om{s}{\dyn}$(dTDA)} & \tabc{$\Delta\Om{s}{\dyn}$}
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& \tabc{$\Om{s}{\stat}$} & \tabc{$\Delta\Om{s}{\dyn}$(dTDA)} & \tabc{$\Delta\Om{s}{\dyn}$}
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& \tabc{$\Om{s}{\stat}$} & \tabc{$\Delta\Om{s}{\dyn}$(dTDA)} & \tabc{$\Delta\Om{s}{\dyn}$} \\
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& \tabc{$\Om{s}{\stat}$} & \tabc{$\Delta\Om{s}{\dyn}$(dTDA)} & \tabc{$\Delta\Om{s}{\dyn}$} \\
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\hline
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\hline
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$^1\Pi_g(n \ra \pis)$ & Val. & 10.18 & -0.41 & -0.43 & 10.42 & -0.42 & -0.41 & 10.52 & -0.43 & - \\
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$^1\Pi_g(n \ra \pis)$ & Val. & 10.18 & -0.41 & -0.43 & 10.42 & -0.42 & -0.41 & 10.52 & -0.43 & -0.29 \\
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$^1\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.95 & -0.44 & -0.41 & 10.11 & -0.45 & -0.42 & 10.20 & -0.45 & - \\
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$^1\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.95 & -0.44 & -0.41 & 10.11 & -0.45 & -0.42 & 10.20 & -0.45 & -0.41 \\
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$^1\Delta_u(\pi \ra \pis)$ & Val. & 10.57 & -0.41 & -0.41 & 10.75 & -0.42 & -0.45 & 10.85 & -0.42 & - \\
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$^1\Delta_u(\pi \ra \pis)$ & Val. & 10.57 & -0.41 & -0.41 & 10.75 & -0.42 & -0.45 & 10.85 & -0.42 & -0.48 \\
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$^1\Sigma_g^+$ & Ryd. & 13.72 & -0.04 & -0.05 & 13.60 & -0.03 & -0.03 & 13.55 & -0.02 & - \\
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$^1\Sigma_g^+$ & Ryd. & 13.72 & -0.04 & -0.05 & 13.60 & -0.03 & -0.03 & 13.55 & -0.02 & -0.03 \\
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$^1\Pi_u$ & Ryd. & 14.07 & -0.05 & -0.05 & 13.98 & -0.04 & -0.04 & 13.96 & -0.03 & - \\
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$^1\Pi_u$ & Ryd. & 14.07 & -0.05 & -0.05 & 13.98 & -0.04 & -0.04 & 13.96 & -0.03 & -0.03 \\
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$^1\Sigma_u^+$ & Ryd. & 13.80 & -0.08 & -0.10 & 13.98 & -0.07 & -0.10 & 14.08 & -0.06 & - \\
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$^1\Sigma_u^+$ & Ryd. & 13.80 & -0.08 & -0.10 & 13.98 & -0.07 & -0.10 & 14.08 & -0.06 & -0.08 \\
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$^1\Pi_u$ & Ryd. & 14.22 & -0.04 & -0.03 & 14.24 & -0.03 & -0.03 & 14.26 & -0.03 & - \\
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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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\\
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$^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 7.75 & -0.63 & -2.42 & 8.02 & -0.64 & -0.45 & 8.12 & -0.64 & - \\
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$^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 7.75 & -0.63 & -2.42 & 8.02 & -0.64 & -0.45 & 8.12 & -0.64 & -0.53 \\
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$^3\Pi_g(n \ra \pis)$ & Val. & 8.42 & -0.54 & -0.50 & 8.66 & -0.56 & -0.79 & 8.75 & -0.56 & - \\
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$^3\Pi_g(n \ra \pis)$ & Val. & 8.42 & -0.54 & -0.50 & 8.66 & -0.56 & -0.79 & 8.75 & -0.56 & -0.47 \\
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$^3\Delta_u(\pi \ra \pis)$ & Val. & 8.86 & -0.54 & -0.47 & 9.04 & -0.56 & -0.52 & 9.14 & -0.56 & - \\
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$^3\Delta_u(\pi \ra \pis)$ & Val. & 8.86 & -0.54 & -0.47 & 9.04 & -0.56 & -0.52 & 9.14 & -0.56 & -0.51 \\
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$^3\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.95 & -0.44 & -0.41 & 10.11 & -0.45 & -0.42 & 10.20 & -0.45 & - \\
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$^3\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.95 & -0.44 & -0.41 & 10.11 & -0.45 & -0.42 & 10.20 & -0.45 & -0.41 \\
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\end{tabular}
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\end{tabular}
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\end{ruledtabular}
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\end{ruledtabular}
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\fnt[1]{Excitation energy larger than the fundamental gap.}
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\fnt[1]{Excitation energy larger than the fundamental gap.}
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@ -219,7 +219,7 @@ Nuclear repulsion :
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-----------------------------------------------------------------------
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-----------------------------------------------------------------------
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78 significant shell pairs computed in 0.019713 seconds
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78 significant shell pairs computed in 0.019387 seconds
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1
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1
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2
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3
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@ -231,10 +231,10 @@ Nuclear repulsion :
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18
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18
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21
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24
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24
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Computed ERIs in 0.370759 seconds
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Computed ERIs in 0.392690 seconds
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Scaling integrals by 1.0000000000000000
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.039 seconds
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Total CPU time for reading integrals = 0.047 seconds
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************************************************
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************************************************
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@ -504,12 +504,12 @@ Computed ERIs in 0.370759 seconds
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29 3.86381516
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29 3.86381516
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30 4.19893471
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30 4.19893471
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Total CPU time for RHF = 0.012 seconds
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Total CPU time for RHF = 0.011 seconds
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AO to MO transformation... Please be patient
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AO to MO transformation... Please be patient
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Total CPU time for AO to MO transformation = 0.067 seconds
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Total CPU time for AO to MO transformation = 0.063 seconds
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************************************************
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************************************************
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@ -720,16 +720,16 @@ Computed ERIs in 0.370759 seconds
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---------------------------------------------------------------------------------------------------
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---------------------------------------------------------------------------------------------------
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# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
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# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
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---------------------------------------------------------------------------------------------------
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---------------------------------------------------------------------------------------------------
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1 9.702248 9.363709 -0.338538 1.024827
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1 9.702248 9.396470 -0.305778 1.031642
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2 9.902314 9.593991 -0.308323 1.033687
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2 9.902314 9.576736 -0.325578 1.047858
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3 9.902314 9.593991 -0.308323 1.033687
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3 9.902314 9.576736 -0.325578 1.047858
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4 10.366825 10.058850 -0.307975 1.019543
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4 10.366825 10.045375 -0.321451 1.017147
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5 10.366825 10.058850 -0.307975 1.019543
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5 10.366825 10.045375 -0.321451 1.017147
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6 15.000400 14.788712 -0.211687 1.051743
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6 15.000400 14.738268 -0.262131 1.045491
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7 15.000400 14.788712 -0.211687 1.051743
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7 15.000400 14.738269 -0.262131 1.045491
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8 15.672547 15.555885 -0.116662 1.028009
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8 15.672547 15.080870 -0.591677 1.062003
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9 22.877840 22.671425 -0.206415 1.069162
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9 22.877840 22.679976 -0.197864 1.026702
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10 23.619291 23.521445 -0.097846 0.994040
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10 23.619291 23.520264 -0.099027 0.997097
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---------------------------------------------------------------------------------------------------
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---------------------------------------------------------------------------------------------------
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@ -842,16 +842,16 @@ Computed ERIs in 0.370759 seconds
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---------------------------------------------------------------------------------------------------
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---------------------------------------------------------------------------------------------------
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# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
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# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
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---------------------------------------------------------------------------------------------------
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---------------------------------------------------------------------------------------------------
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1 7.391090 6.758712 -0.632377 1.179954
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1 7.391090 6.704841 -0.686248 1.436388
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2 8.070096 7.626239 -0.443858 1.035901
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2 8.070096 7.644591 -0.425505 1.040354
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3 8.070096 7.626239 -0.443858 1.035901
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3 8.070096 7.644591 -0.425505 1.040354
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4 8.560968 8.099885 -0.461083 1.175659
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4 8.560968 8.160361 -0.400608 1.266499
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5 8.560968 8.099885 -0.461083 1.175659
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5 8.560968 8.160361 -0.400608 1.266499
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6 9.702248 9.363709 -0.338538 1.024827
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6 9.702248 9.396470 -0.305778 1.031642
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7 11.549931 11.085576 -0.464355 1.041768
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7 11.549931 11.119614 -0.430317 1.049489
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8 11.549931 11.085576 -0.464355 1.041768
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8 11.549931 11.119614 -0.430317 1.049489
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9 21.228878 20.953352 -0.275526 1.020424
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9 21.228878 20.974575 -0.254303 1.024115
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10 22.532610 22.344897 -0.187713 0.882112
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10 22.532610 22.326915 -0.205695 0.972247
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---------------------------------------------------------------------------------------------------
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---------------------------------------------------------------------------------------------------
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@ -862,7 +862,7 @@ Computed ERIs in 0.370759 seconds
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Tr@BSE@G0W0 total energy = -109.3198507509
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Tr@BSE@G0W0 total energy = -109.3198507509
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-------------------------------------------------------------------------------
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-------------------------------------------------------------------------------
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Total CPU time for G0W0 = 1.516 seconds
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Total CPU time for G0W0 = 2.326 seconds
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Total CPU time for QuAcK = 1.636 seconds
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Total CPU time for QuAcK = 2.449 seconds
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@ -319,7 +319,7 @@ Nuclear repulsion :
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-----------------------------------------------------------------------
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-----------------------------------------------------------------------
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465 significant shell pairs computed in 0.614908 seconds
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465 significant shell pairs computed in 0.597691 seconds
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1
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1
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2
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3
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@ -349,10 +349,10 @@ Nuclear repulsion :
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105
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105
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115
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115
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125
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125
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Computed ERIs in 47.469839 seconds
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Computed ERIs in 47.332472 seconds
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Scaling integrals by 1.0000000000000000
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 16.485 seconds
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Total CPU time for reading integrals = 16.200 seconds
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************************************************
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************************************************
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@ -4495,12 +4495,12 @@ Computed ERIs in 47.469839 seconds
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139 80.02880108
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139 80.02880108
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140 84.75153432
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140 84.75153432
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Total CPU time for RHF = 4.877 seconds
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Total CPU time for RHF = 4.916 seconds
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AO to MO transformation... Please be patient
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AO to MO transformation... Please be patient
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Total CPU time for AO to MO transformation = 180.573 seconds
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Total CPU time for AO to MO transformation = 180.963 seconds
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************************************************
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************************************************
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@ -4828,16 +4828,16 @@ Computed ERIs in 47.469839 seconds
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---------------------------------------------------------------------------------------------------
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---------------------------------------------------------------------------------------------------
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# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
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# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
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---------------------------------------------------------------------------------------------------
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---------------------------------------------------------------------------------------------------
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1 9.685779 9.250228 -0.435551 1.037629
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1 9.685779 9.285754 -0.400025 1.046805
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2 10.007210 9.585140 -0.422070 1.056277
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2 10.007210 9.589956 -0.417254 1.046997
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3 10.007210 9.585140 -0.422070 1.056277
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3 10.007210 9.589956 -0.417254 1.046997
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4 10.335972 9.940747 -0.395226 0.999508
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4 10.335972 9.928403 -0.407569 0.997712
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5 10.335972 9.940747 -0.395226 0.999508
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5 10.335972 9.928403 -0.407569 0.997712
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6 14.722453 14.458509 -0.263943 0.982878
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6 14.722453 14.418568 -0.303885 0.989152
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7 14.722453 14.458509 -0.263943 0.982878
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7 14.722453 14.418568 -0.303885 0.989152
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8 14.797373 14.633861 -0.163512 0.531115
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8 14.797373 14.463741 -0.333632 0.551759
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9 16.776552 16.709123 -0.067429 0.989614
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9 16.776552 16.702186 -0.074366 0.989014
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10 16.932260 16.843364 -0.088896 1.005028
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10 16.932260 16.849389 -0.082870 1.006627
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---------------------------------------------------------------------------------------------------
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@ -4959,16 +4959,16 @@ Computed ERIs in 47.469839 seconds
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---------------------------------------------------------------------------------------------------
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# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
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# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
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---------------------------------------------------------------------------------------------------
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1 7.592556 6.994832 -0.597724 1.056450
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1 7.592556 7.092772 -0.499784 1.150000
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2 8.243646 7.737973 -0.505672 0.953681
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2 8.243646 7.761294 -0.482352 0.947999
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3 8.243646 7.737973 -0.505672 0.953681
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3 8.243646 7.761294 -0.482352 0.947999
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4 8.616659 8.109672 -0.506987 1.064524
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4 8.616659 8.206365 -0.410293 1.098176
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5 8.616659 8.109672 -0.506987 1.064524
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5 8.616659 8.206365 -0.410293 1.098176
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6 9.685779 9.250228 -0.435551 1.037629
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6 9.685779 9.285754 -0.400025 1.046805
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7 11.550721 11.018864 -0.531856 1.035361
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7 11.550721 11.090567 -0.460154 0.984671
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8 11.550721 11.018865 -0.531856 1.035361
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8 11.550721 11.090567 -0.460154 0.984671
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9 15.514303 15.308236 -0.206067 1.014207
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9 15.514303 15.321976 -0.192326 1.017079
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10 16.270217 16.140904 -0.129313 1.003932
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10 16.270217 16.155763 -0.114454 1.009409
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---------------------------------------------------------------------------------------------------
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@ -4979,7 +4979,7 @@ Computed ERIs in 47.469839 seconds
|
|||||||
Tr@BSE@G0W0 total energy = -109.5319874688
|
Tr@BSE@G0W0 total energy = -109.5319874688
|
||||||
-------------------------------------------------------------------------------
|
-------------------------------------------------------------------------------
|
||||||
|
|
||||||
Total CPU time for G0W0 = 1172.688 seconds
|
Total CPU time for G0W0 = 1469.041 seconds
|
||||||
|
|
||||||
Total CPU time for QuAcK = 1377.651 seconds
|
Total CPU time for QuAcK = 1674.177 seconds
|
||||||
|
|
||||||
|
|||||||
@ -257,7 +257,7 @@ Nuclear repulsion :
|
|||||||
|
|
||||||
-----------------------------------------------------------------------
|
-----------------------------------------------------------------------
|
||||||
|
|
||||||
210 significant shell pairs computed in 0.087597 seconds
|
210 significant shell pairs computed in 0.077857 seconds
|
||||||
1
|
1
|
||||||
2
|
2
|
||||||
3
|
3
|
||||||
@ -277,10 +277,10 @@ Nuclear repulsion :
|
|||||||
48
|
48
|
||||||
54
|
54
|
||||||
60
|
60
|
||||||
Computed ERIs in 3.842801 seconds
|
Computed ERIs in 3.966071 seconds
|
||||||
Scaling integrals by 1.0000000000000000
|
Scaling integrals by 1.0000000000000000
|
||||||
|
|
||||||
Total CPU time for reading integrals = 1.083 seconds
|
Total CPU time for reading integrals = 1.098 seconds
|
||||||
|
|
||||||
|
|
||||||
************************************************
|
************************************************
|
||||||
@ -1399,12 +1399,12 @@ Computed ERIs in 3.842801 seconds
|
|||||||
69 12.11303980
|
69 12.11303980
|
||||||
70 21.52193573
|
70 21.52193573
|
||||||
|
|
||||||
Total CPU time for RHF = 0.323 seconds
|
Total CPU time for RHF = 0.363 seconds
|
||||||
|
|
||||||
|
|
||||||
AO to MO transformation... Please be patient
|
AO to MO transformation... Please be patient
|
||||||
|
|
||||||
Total CPU time for AO to MO transformation = 4.697 seconds
|
Total CPU time for AO to MO transformation = 4.565 seconds
|
||||||
|
|
||||||
|
|
||||||
************************************************
|
************************************************
|
||||||
@ -1656,16 +1656,16 @@ Computed ERIs in 3.842801 seconds
|
|||||||
---------------------------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------------------------
|
||||||
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
||||||
---------------------------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------------------------
|
||||||
1 9.607483 9.202956 -0.404527 1.030129
|
1 9.607483 9.245842 -0.361641 1.037079
|
||||||
2 9.923313 9.503488 -0.419826 1.079637
|
2 9.923313 9.502111 -0.421202 1.080279
|
||||||
3 9.923314 9.503488 -0.419826 1.079637
|
3 9.923314 9.502111 -0.421202 1.080279
|
||||||
4 10.269042 9.865711 -0.403331 1.028905
|
4 10.269042 9.851028 -0.418014 1.027153
|
||||||
5 10.269042 9.865711 -0.403331 1.028905
|
5 10.269042 9.851028 -0.418014 1.027153
|
||||||
6 14.751075 14.492842 -0.258233 1.010871
|
6 14.751075 14.454662 -0.296414 1.008636
|
||||||
7 14.751076 14.492842 -0.258233 1.010871
|
7 14.751076 14.454662 -0.296414 1.008636
|
||||||
8 15.044820 14.946171 -0.098649 0.973819
|
8 15.044820 14.589477 -0.455344 0.962794
|
||||||
9 19.025964 18.965787 -0.060177 0.935331
|
9 19.025964 18.957066 -0.068898 0.937244
|
||||||
10 19.152366 19.018474 -0.133892 0.970821
|
10 19.152366 19.051629 -0.100737 1.007678
|
||||||
---------------------------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
@ -1789,16 +1789,16 @@ Computed ERIs in 3.842801 seconds
|
|||||||
---------------------------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------------------------
|
||||||
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
||||||
---------------------------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------------------------
|
||||||
1 7.463520 6.903971 -0.559549 1.129941
|
1 7.463520 7.050947 -0.412573 1.308495
|
||||||
2 8.138317 7.633360 -0.504957 1.066516
|
2 8.138317 7.661509 -0.476809 1.058529
|
||||||
3 8.138318 7.633360 -0.504957 1.066516
|
3 8.138318 7.661509 -0.476809 1.058529
|
||||||
4 8.518780 8.017466 -0.501314 1.096325
|
4 8.518780 8.120428 -0.398352 1.130919
|
||||||
5 8.518780 8.017466 -0.501314 1.096325
|
5 8.518780 8.120428 -0.398352 1.130919
|
||||||
6 9.607483 9.202956 -0.404527 1.030129
|
6 9.607483 9.245842 -0.361641 1.037079
|
||||||
7 11.483622 11.001379 -0.482243 1.000944
|
7 11.483622 11.038830 -0.444792 1.019101
|
||||||
8 11.483622 11.001379 -0.482244 1.000944
|
8 11.483622 11.038830 -0.444792 1.019101
|
||||||
9 17.575593 17.357243 -0.218351 0.873305
|
9 17.575593 17.371140 -0.204453 0.878743
|
||||||
10 18.270945 18.095628 -0.175317 1.029234
|
10 18.270945 18.124838 -0.146108 1.030999
|
||||||
---------------------------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
@ -1809,7 +1809,7 @@ Computed ERIs in 3.842801 seconds
|
|||||||
Tr@BSE@G0W0 total energy = -109.4493330311
|
Tr@BSE@G0W0 total energy = -109.4493330311
|
||||||
-------------------------------------------------------------------------------
|
-------------------------------------------------------------------------------
|
||||||
|
|
||||||
Total CPU time for G0W0 = 47.217 seconds
|
Total CPU time for G0W0 = 64.499 seconds
|
||||||
|
|
||||||
Total CPU time for QuAcK = 53.516 seconds
|
Total CPU time for QuAcK = 70.726 seconds
|
||||||
|
|
||||||
|
|||||||
@ -243,7 +243,7 @@ Nuclear repulsion :
|
|||||||
|
|
||||||
-----------------------------------------------------------------------
|
-----------------------------------------------------------------------
|
||||||
|
|
||||||
171 significant shell pairs computed in 0.026491 seconds
|
171 significant shell pairs computed in 0.026598 seconds
|
||||||
1
|
1
|
||||||
2
|
2
|
||||||
3
|
3
|
||||||
@ -261,10 +261,10 @@ Nuclear repulsion :
|
|||||||
35
|
35
|
||||||
38
|
38
|
||||||
44
|
44
|
||||||
Computed ERIs in 1.215628 seconds
|
Computed ERIs in 1.183719 seconds
|
||||||
Scaling integrals by 1.0000000000000000
|
Scaling integrals by 1.0000000000000000
|
||||||
|
|
||||||
Total CPU time for reading integrals = 0.304 seconds
|
Total CPU time for reading integrals = 0.322 seconds
|
||||||
|
|
||||||
|
|
||||||
************************************************
|
************************************************
|
||||||
@ -879,12 +879,12 @@ Computed ERIs in 1.215628 seconds
|
|||||||
49 6.23899457
|
49 6.23899457
|
||||||
50 7.15780722
|
50 7.15780722
|
||||||
|
|
||||||
Total CPU time for RHF = 0.089 seconds
|
Total CPU time for RHF = 0.088 seconds
|
||||||
|
|
||||||
|
|
||||||
AO to MO transformation... Please be patient
|
AO to MO transformation... Please be patient
|
||||||
|
|
||||||
Total CPU time for AO to MO transformation = 0.845 seconds
|
Total CPU time for AO to MO transformation = 0.846 seconds
|
||||||
|
|
||||||
|
|
||||||
************************************************
|
************************************************
|
||||||
@ -1136,16 +1136,16 @@ Computed ERIs in 1.215628 seconds
|
|||||||
---------------------------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------------------------
|
||||||
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
||||||
---------------------------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------------------------
|
||||||
1 9.953410 9.508153 -0.445257 1.052741
|
1 9.953410 9.542828 -0.410583 1.068119
|
||||||
2 10.180128 9.770211 -0.409917 1.058647
|
2 10.180128 9.751855 -0.428272 1.072956
|
||||||
3 10.180128 9.770211 -0.409917 1.058647
|
3 10.180128 9.751855 -0.428272 1.072956
|
||||||
4 10.566117 10.166522 -0.399595 0.973597
|
4 10.566117 10.154897 -0.411221 0.962219
|
||||||
5 10.566117 10.166522 -0.399595 0.973597
|
5 10.566117 10.154897 -0.411221 0.962219
|
||||||
6 13.717293 13.673745 -0.043547 1.001594
|
6 13.717293 13.670449 -0.046844 1.002386
|
||||||
7 13.802160 13.725222 -0.076938 0.997125
|
7 13.802160 13.699487 -0.102673 0.994251
|
||||||
8 14.070245 14.021698 -0.048547 1.008971
|
8 14.070245 14.024135 -0.046110 1.010147
|
||||||
9 14.070245 14.021698 -0.048547 1.008971
|
9 14.070245 14.024135 -0.046110 1.010147
|
||||||
10 14.222432 14.194650 -0.027782 1.008483
|
10 14.222432 14.196495 -0.025936 1.009533
|
||||||
---------------------------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
@ -1272,16 +1272,16 @@ Computed ERIs in 1.215628 seconds
|
|||||||
---------------------------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------------------------
|
||||||
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
||||||
---------------------------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------------------------
|
||||||
1 7.750854 6.434566 -1.316288 1.834499
|
1 7.750854 5.331615 -2.419239 3.670654
|
||||||
2 8.420944 7.887522 -0.533422 1.071353
|
2 8.420944 7.918156 -0.502787 1.061360
|
||||||
3 8.420944 7.887522 -0.533422 1.071353
|
3 8.420944 7.918156 -0.502787 1.061360
|
||||||
4 8.861691 8.312612 -0.549079 1.067826
|
4 8.861691 8.395439 -0.466252 1.102406
|
||||||
5 8.861691 8.312612 -0.549079 1.067826
|
5 8.861691 8.395439 -0.466252 1.102406
|
||||||
6 9.953410 9.508153 -0.445257 1.052741
|
6 9.953410 9.542828 -0.410583 1.068119
|
||||||
7 11.803556 11.287905 -0.515651 1.004720
|
7 11.803556 11.336163 -0.467393 1.001935
|
||||||
8 11.803556 11.287905 -0.515651 1.004720
|
8 11.803556 11.336163 -0.467393 1.001935
|
||||||
9 12.852020 12.733700 -0.118320 1.021248
|
9 12.852020 12.741455 -0.110565 1.023254
|
||||||
10 13.569459 13.469231 -0.100228 1.024533
|
10 13.569459 13.472341 -0.097118 1.026359
|
||||||
---------------------------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
@ -1292,7 +1292,7 @@ Computed ERIs in 1.215628 seconds
|
|||||||
Tr@BSE@G0W0 total energy = -109.3382255093
|
Tr@BSE@G0W0 total energy = -109.3382255093
|
||||||
-------------------------------------------------------------------------------
|
-------------------------------------------------------------------------------
|
||||||
|
|
||||||
Total CPU time for G0W0 = 10.983 seconds
|
Total CPU time for G0W0 = 15.961 seconds
|
||||||
|
|
||||||
Total CPU time for QuAcK = 12.263 seconds
|
Total CPU time for QuAcK = 17.256 seconds
|
||||||
|
|
||||||
|
|||||||
@ -369,7 +369,7 @@ Nuclear repulsion :
|
|||||||
|
|
||||||
-----------------------------------------------------------------------
|
-----------------------------------------------------------------------
|
||||||
|
|
||||||
820 significant shell pairs computed in 1.459840 seconds
|
820 significant shell pairs computed in 1.445304 seconds
|
||||||
1
|
1
|
||||||
2
|
2
|
||||||
3
|
3
|
||||||
@ -409,10 +409,10 @@ Nuclear repulsion :
|
|||||||
170
|
170
|
||||||
180
|
180
|
||||||
195
|
195
|
||||||
Computed ERIs in 215.080804 seconds
|
Computed ERIs in 212.971924 seconds
|
||||||
Scaling integrals by 1.0000000000000000
|
Scaling integrals by 1.0000000000000000
|
||||||
|
|
||||||
Total CPU time for reading integrals = 83.538 seconds
|
Total CPU time for reading integrals = 82.957 seconds
|
||||||
|
|
||||||
|
|
||||||
************************************************
|
************************************************
|
||||||
@ -9540,12 +9540,12 @@ Computed ERIs in 215.080804 seconds
|
|||||||
209 101.78340405
|
209 101.78340405
|
||||||
210 102.42760338
|
210 102.42760338
|
||||||
|
|
||||||
Total CPU time for RHF = 27.092 seconds
|
Total CPU time for RHF = 26.667 seconds
|
||||||
|
|
||||||
|
|
||||||
AO to MO transformation... Please be patient
|
AO to MO transformation... Please be patient
|
||||||
|
|
||||||
Total CPU time for AO to MO transformation = 1848.907 seconds
|
Total CPU time for AO to MO transformation = 2240.437 seconds
|
||||||
|
|
||||||
|
|
||||||
************************************************
|
************************************************
|
||||||
@ -9959,16 +9959,16 @@ Computed ERIs in 215.080804 seconds
|
|||||||
---------------------------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------------------------
|
||||||
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
||||||
---------------------------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------------------------
|
||||||
1 10.199740 9.751365 -0.448375 1.037399
|
1 10.199740 9.790956 -0.408785 1.044462
|
||||||
2 10.517776 10.224163 -0.293613 0.791847
|
2 10.517776 10.224644 -0.293132 0.795426
|
||||||
3 10.517776 10.224163 -0.293613 0.791847
|
3 10.517776 10.224644 -0.293132 0.795426
|
||||||
4 10.849533 10.385712 -0.463820 1.102460
|
4 10.849533 10.369592 -0.479941 1.103586
|
||||||
5 10.849533 10.385712 -0.463820 1.102460
|
5 10.849533 10.369592 -0.479941 1.103586
|
||||||
6 13.539354 13.514844 -0.024511 0.996362
|
6 13.539354 13.512266 -0.027089 0.992914
|
||||||
7 13.960455 13.925155 -0.035300 1.002124
|
7 13.960455 13.927122 -0.033332 1.002798
|
||||||
8 13.960455 13.925155 -0.035300 1.002124
|
8 13.960455 13.927122 -0.033332 1.002798
|
||||||
9 14.083095 14.021551 -0.061545 0.998787
|
9 14.083095 14.007198 -0.075898 0.998530
|
||||||
10 14.257652 14.232998 -0.024654 0.997709
|
10 14.257652 14.233720 -0.023931 0.997540
|
||||||
---------------------------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
@ -10113,16 +10113,16 @@ Computed ERIs in 215.080804 seconds
|
|||||||
---------------------------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------------------------
|
||||||
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
||||||
---------------------------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------------------------
|
||||||
1 8.124345 7.466895 -0.657450 1.068697
|
1 8.124345 7.593212 -0.531133 1.104888
|
||||||
2 8.754416 8.258746 -0.495670 0.886546
|
2 8.754416 8.280493 -0.473922 0.881208
|
||||||
3 8.754416 8.258746 -0.495670 0.886546
|
3 8.754416 8.280493 -0.473922 0.881208
|
||||||
4 9.136125 8.533118 -0.603007 1.115337
|
4 9.136125 8.625568 -0.510557 1.147963
|
||||||
5 9.136125 8.533118 -0.603007 1.115337
|
5 9.136125 8.625568 -0.510557 1.147963
|
||||||
6 10.199740 9.751365 -0.448375 1.037399
|
6 10.199740 9.790956 -0.408785 1.044462
|
||||||
7 12.044777 11.463483 -0.581293 1.076387
|
7 12.044777 11.507710 -0.537066 1.089137
|
||||||
8 12.044777 11.463483 -0.581293 1.076387
|
8 12.044777 11.507710 -0.537066 1.089137
|
||||||
9 12.957287 12.871678 -0.085608 1.031975
|
9 12.957287 12.877134 -0.080152 1.035322
|
||||||
10 13.696309 13.642749 -0.053560 1.009882
|
10 13.696309 13.647370 -0.048940 1.008835
|
||||||
---------------------------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
@ -10133,7 +10133,7 @@ Computed ERIs in 215.080804 seconds
|
|||||||
Tr@BSE@G0W0 total energy = -109.5353671279
|
Tr@BSE@G0W0 total energy = -109.5353671279
|
||||||
-------------------------------------------------------------------------------
|
-------------------------------------------------------------------------------
|
||||||
|
|
||||||
Total CPU time for G0W0 = 6082.569 seconds
|
Total CPU time for G0W0 = 7165.857 seconds
|
||||||
|
|
||||||
Total CPU time for QuAcK = 8058.425 seconds
|
Total CPU time for QuAcK = 9532.235 seconds
|
||||||
|
|
||||||
|
|||||||
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue
Block a user