diff --git a/BSEdyn.bib b/BSEdyn.bib index f5cce2d..b3fde2f 100644 --- a/BSEdyn.bib +++ b/BSEdyn.bib @@ -1,7 +1,7 @@ %% This BibTeX bibliography file was created using BibDesk. %% http://bibdesk.sourceforge.net/ -%% Created for Pierre-Francois Loos at 2020-06-06 09:02:31 +0200 +%% Created for Pierre-Francois Loos at 2020-06-10 12:38:29 +0200 %% Saved with string encoding Unicode (UTF-8) @@ -17,7 +17,8 @@ Pages = {989}, Title = {Damping of small-amplitude nuclear collective motion}, Volume = {51}, - Year = {1988}} + Year = {1988}, + Bdsk-Url-1 = {https://doi.org/10.1088/0034-4885/51/7/002}} @article{Sakkinen_2012, Author = {N. Sakkinen and M. Manninen and R. van Leeuwen}, @@ -148,12 +149,12 @@ @article{Loos_2020c, Author = {P. F. Loos and A. Scemama and M. Boggio-Pasqua and D. Jacquemin}, Date-Added = {2020-05-18 22:13:24 +0200}, - Date-Modified = {2020-05-29 10:31:08 +0200}, + Date-Modified = {2020-06-10 12:38:21 +0200}, Doi = {10.1021/acs.jctc.0c00227}, Journal = {J. Chem. Theory Comput.}, - Pages = {XXXX}, + Pages = {3720--3736}, Title = {A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals}, - Volume = {XX}, + Volume = {16}, Year = {2020}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b01216}} diff --git a/BSEdyn.tex b/BSEdyn.tex index c8764fe..f832eae 100644 --- a/BSEdyn.tex +++ b/BSEdyn.tex @@ -266,7 +266,7 @@ It is important to note that, although all the studies mentioned above are clear However, it does permit to recover, for transitions with a dominant single-excitation character, additional relaxation effects coming from higher excitations (and, in particular, non-interacting double excitations). These higher excitations would be explicitly present in the BSE Hamiltonian by ``unfolding'' the dynamical BSE kernel, and one would recover a linear eigenvalue problem with, nonetheless, a much larger dimension. -Based on a rather simple model (the Hubbard dimer) which permits to analytically solve the dynamical equations, Romaniello and coworkers \cite{Romaniello_2009b,Sangalli_2011} evidenced that one can genuinely access additional excitations by solving the non-linear, frequency-dependent eigenvalue problem. +Based on a simple two-level model which permits to analytically solve the dynamical equations, Romaniello and coworkers \cite{Romaniello_2009b,Sangalli_2011} evidenced that one can genuinely access additional excitations by solving the non-linear, frequency-dependent eigenvalue problem. For this particular system, it was shown that a BSE kernel based on the random-phase approximation (RPA) produces indeed double excitations but also unphysical excitations. \cite{Romaniello_2009b} The appearance of these spurious excitations was attributed to the self-screening problem. \cite{Romaniello_2009a} This was fixed in a follow-up paper by Sangalli \textit{et al.} \cite{Sangalli_2011} thanks to the design of a number-conserving approach based on the second RPA. \cite{Wambach_1988} @@ -732,7 +732,7 @@ All the static and dynamic BSE calculations have been performed with the softwar \label{tab:N2} } \begin{ruledtabular} - \begin{tabular}{llddddddddd} + \begin{tabular}{lcddddddddd} & & \mc{3}{c}{cc-pVDZ ($\Eg^{\GW} = 20.71$ eV)} & \mc{3}{c}{cc-pVTZ ($\Eg^{\GW} = 20.21$ eV)} & \mc{3}{c}{cc-pVQZ ($\Eg^{\GW} = 20.05$ eV)} \\ @@ -805,79 +805,86 @@ In accordance with the success of the dTDA, the remaining calculations of the pr \label{tab:BigTabSi} } \begin{ruledtabular} - \begin{tabular}{llldddddddddd} - & & & \mc{5}{c}{BSE@{\GOWO}@HF} & \mc{5}{c}{Wave function-based methods} \\ %& \mc{5}{c}{Density-based methods} \\ - \cline{4-8} \cline{9-13} %\cline{13-17} + \begin{tabular}{llcdddddddddd} + & & & \mc{5}{c}{BSE@{\GOWO}@HF} & \mc{5}{c}{Wave function-based methods} \\ + \cline{4-8} \cline{9-13} Mol. & State & Nature & \tabc{$\Eg^{\GW}$} & \tabc{$\Om{s}{\stat}$} & \tabc{$\Om{s}{\dyn}$} & \tabc{$\Delta\Om{s}{\dyn}$} & \tabc{$Z_{s}$} & \tabc{CIS(D)} & \tabc{ADC(2)} & \tabc{CCSD} & \tabc{CC2} & \tabc{TBE} \\ -% & \tabc{B3LYP} & \tabc{PBE0} & \tabc{M06-2X} & \tabc{CAM-B3LYP} & \tabc{LC-$\omega$HPBE} \\ \hline - \ce{HCl} & $^1\Pi$ & CT & 13.43 & 8.30 & 8.19 & -0.11 & 1.009 - & 6.07 & 7.97 & 7.91 & 7.96 & 7.84 \\ -% & 7.33 & 7.59 & 7.56 & 7.52 & 7.96 \\ + \ce{HCl} & $^1\Pi$ & CT & 13.43 & 8.30 & 8.19 & -0.11 & 1.009 + & 6.07 & 7.97 & 7.91 & 7.96 & 7.84 \\ \\ - \ce{H2O} & $^1B_1(n \ra 3s)$ & Ryd. & 13.58 & 8.09 & 8.00 & -0.09 & 1.007 - & 7.62 & 7.18 & 7.60 & 7.23 & 7.17 \\ -% & 6.92 & 7.18 & 7.46 & 7.13 & 7.50 \\ - & $^1A_2(n \ra 3p)$ & Ryd. & & 9.79 & 9.72 & -0.07 & 1.005 - & 9.41 & 8.84 & 9.36 & 8.89 & 8.92 \\ -% & 8.33 & 8.61 & 8.93 & 8.69 & 9.11 \\ - & $^1A_1(n \ra 3s)$ & Ryd. & & 10.42 & 10.35 & -0.07 & 1.006 - & 9.99 & 9.52 & 9.96 & 9.58 & 9.52 \\ -% & 9.08 & 9.37 & 9.64 & 9.28 & 9.65 \\ + \ce{H2O} & $^1B_1(n \ra 3s)$ & Ryd. & 13.58 & 8.09 & 8.00 & -0.09 & 1.007 + & 7.62 & 7.18 & 7.60 & 7.23 & 7.17 \\ + & $^1A_2(n \ra 3p)$ & Ryd. & & 9.79 & 9.72 & -0.07 & 1.005 + & 9.41 & 8.84 & 9.36 & 8.89 & 8.92 \\ + & $^1A_1(n \ra 3s)$ & Ryd. & & 10.42 & 10.35 & -0.07 & 1.006 + & 9.99 & 9.52 & 9.96 & 9.58 & 9.52 \\ \\ \ce{N2} & $^1\Pi_g(n \ra \pis)$ & Val. & 19.20 & 10.42 & 9.99 & -0.42 & 1.031 - & 9.66 & 9.48 & 9.41 & 9.44 & 9.34 \\ + & 9.66 & 9.48 & 9.41 & 9.44 & 9.34 \\ & $^1\Sigma_u^-(\pi \ra \pis)$ & Val. & & 10.11 & 9.66 & -0.45 & 1.029 - & 10.31 & 10.26 & 10.00 & 10.32 & 9.88 \\ + & 10.31 & 10.26 & 10.00 & 10.32 & 9.88 \\ & $^1\Delta_u(\pi \ra \pis)$ & Val. & & 10.75 & 10.33 & -0.42 & 1.030 - & 10.85 & 10.79 & 10.44 & 10.86 & 10.29 \\ - & $^1\Sigma_g^+$ & Ryd. & & 13.60 & 13.57 & -0.03 & 1.003 - & 13.67 & 12.99 & 13.15 & 12.83 & 12.98 \\ - & $^1\Pi_u$ & Ryd. & & 13.98 & 13.94 & -0.04 & 1.004 - & 13.64 & 13.32 & 13.43 & 13.15 & 13.03 \\ - & $^1\Sigma_u^+$ & Ryd. & & 13.98 & 13.91 & -0.07 & 1.008 - & 13.75 & 13.07 & 13.26 & 12.89 & 13.09 \\ - & $^1\Pi_u$ & Ryd. & & 14.24 & 14.21 & -0.03 & 1.002 - & 14.52 & 14.00 & 13.67 & 13.96 & 13.46 \\ + & 10.85 & 10.79 & 10.44 & 10.86 & 10.29 \\ + & $^1\Sigma_g^+$ & Ryd. & & 13.60 & 13.57 & -0.03 & 1.003 + & 13.67 & 12.99 & 13.15 & 12.83 & 12.98 \\ + & $^1\Pi_u$ & Ryd. & & 13.98 & 13.94 & -0.04 & 1.004 + & 13.64 & 13.32 & 13.43 & 13.15 & 13.03 \\ + & $^1\Sigma_u^+$ & Ryd. & & 13.98 & 13.91 & -0.07 & 1.008 + & 13.75 & 13.07 & 13.26 & 12.89 & 13.09 \\ + & $^1\Pi_u$ & Ryd. & & 14.24 & 14.21 & -0.03 & 1.002 + & 14.52 & 14.00 & 13.67 & 13.96 & 13.46 \\ \\ - \ce{CO} & $^1\Pi(n \ra \pis)$ & Val. & 16.46 & 9.54 & 9.19 & -0.34 & 1.029 & 8.78 & 8.69 & 8.59 & 8.64 & 8.49 \\ - & $^1\Sigma^-(\pi \ra \pis)$ & Val. & & 10.25 & 9.90 & -0.35 & 1.023 & 10.13 & 10.03 & 9.99 & 10.30 & 9.92 \\ - & $^1\Delta(\pi \ra \pis)$ & Val. & & 10.71 & 10.39 & -0.32 & 1.023 & 10.41 & 10.30 & 10.12 & 10.60 & 10.06 \\ - & $^1\Sigma^+$ & Ryd. & & 11.88 & 11.85 & -0.03 & 1.005 & 11.48 & 11.32 & 11.22 & 11.11 & 10.95 \\ - & $^1\Sigma^+$ & Ryd. & & 12.39 & 12.37 & -0.02 & 1.003 & 11.71 & 11.83 & 11.75 & 11.63 & 11.52 \\ - & $^1\Pi$ & Ryd. & & 12.37 & 12.32 & -0.05 & 1.004 & 12.06 & 12.03 & 11.96 & 11.83 & 11.72 \\ + \ce{CO} & $^1\Pi(n \ra \pis)$ & Val. & 16.46 & 9.54 & 9.19 & -0.34 & 1.029 + & 8.78 & 8.69 & 8.59 & 8.64 & 8.49 \\ + & $^1\Sigma^-(\pi \ra \pis)$ & Val. & & 10.25 & 9.90 & -0.35 & 1.023 + & 10.13 & 10.03 & 9.99 & 10.30 & 9.92 \\ + & $^1\Delta(\pi \ra \pis)$ & Val. & & 10.71 & 10.39 & -0.32 & 1.023 + & 10.41 & 10.30 & 10.12 & 10.60 & 10.06 \\ + & $^1\Sigma^+$ & Ryd. & & 11.88 & 11.85 & -0.03 & 1.005 + & 11.48 & 11.32 & 11.22 & 11.11 & 10.95 \\ + & $^1\Sigma^+$ & Ryd. & & 12.39 & 12.37 & -0.02 & 1.003 + & 11.71 & 11.83 & 11.75 & 11.63 & 11.52 \\ + & $^1\Pi$ & Ryd. & & 12.37 & 12.32 & -0.05 & 1.004 + & 12.06 & 12.03 & 11.96 & 11.83 & 11.72 \\ \\ \ce{HNO} & $^1A''(n \ra \pis)$ & Val. & 11.71 & 2.46 & 1.98 & -0.48 & 1.035 - & 1.80 & 1.68 & 1.76 & 1.74 & 1.74 \\ -% & 1.55 & 1.51 & 0.99 & 1.51 & 1.46 \\ - & $^1A'$ & Ryd. & & 7.05 & 7.01 & -0.04 & 1.003 - & 5.81 & 5.73 & 6.30 & 5.72 & 6.27 \\ -% & 5.63 & 5.85 & 6.22 & 5.94 & 6.33 \\ + & 1.80 & 1.68 & 1.76 & 1.74 & 1.74 \\ + & $^1A'$ & Ryd. & & 7.05 & 7.01 & -0.04 & 1.003 + & 5.81 & 5.73 & 6.30 & 5.72 & 6.27 \\ \\ \ce{C2H2} & $^1\Sigma_{u}^-(\pi \ra \pis)$ & Val. & 12.28 & 7.37 & 7.05 & -0.32 & 1.026 - & 7.28 & 7.24 & 7.15 & 7.26 & 7.10 \\ + & 7.28 & 7.24 & 7.15 & 7.26 & 7.10 \\ & $^1\Delta_{u}(\pi \ra \pis)$ & Val. & & 7.74 & 7.46 & -0.29 & 1.025 - & 7.62 & 7.56 & 7.48 & 7.59 & 7.44\\ + & 7.62 & 7.56 & 7.48 & 7.59 & 7.44\\ \\ - %T2: check state ordering in BSE calculation - \ce{C2H4} & $^1B_{3u}(\pi \ra 3s)$ & Ryd. & 11.49 & 7.64 & 7.62 & -0.03 & 1.004 - & 7.35 & 7.34 & 7.42 & 7.29 & 7.39 \\ -% & 6.63 & 6.88 & 6.94 & 6.93 & 7.57 \\ - & $^1B_{1u}(\pi \ra \pis)$ & Val. & & 8.18 & 8.03 & -0.15 & 1.022 - & 7.95 & 7.91 & 8.02 & 7.92 & 7.93 \\ -% & 8.06 & 7.51 & 7.50 & 7.46 & 7.64 \\ - & $^1B_{1g}(\pi \ra 3p)$ & Ryd. & & 8.29 & 8.26 & -0.03 & 1.003 - & 8.01 & 7.99 & 8.08 & 7.95 & 8.08 \\ -% & 7.18 & 7.45 & 7.47 & 7.54 & 8.15 \\ + \ce{C2H4} & $^1B_{3u}(\pi \ra 3s)$ & Ryd. & 11.49 & 7.64 & 7.62 & -0.03 & 1.004 + & 7.35 & 7.34 & 7.42 & 7.29 & 7.39 \\ + & $^1B_{1u}(\pi \ra \pis)$ & Val. & & 8.18 & 8.03 & -0.15 & 1.022 + & 7.95 & 7.91 & 8.02 & 7.92 & 7.93 \\ + & $^1B_{1g}(\pi \ra 3p)$ & Ryd. & & 8.29 & 8.26 & -0.03 & 1.003 + & 8.01 & 7.99 & 8.08 & 7.95 & 8.08 \\ \\ - \ce{CH2O} & $^1A_2(n \ra \pis)$ & Val. & 12.00 & 5.03 & 4.68 & -0.35 & 1.027 & 4.04 & 3.92 & 4.01 & 4.07 & 3.98 \\ - & $^1B_2(n \ra 3s)$ & Ryd. & & 7.87 & 7.85 & -0.02 & 1.001 & 6.64 & 6.50 & 7.23 & 6.56 & 7.23 \\ - & $^1B_2(n \ra 3p)$ & Ryd. & & 8.76 & 8.72 & -0.04 & 1.003 & 7.56 & 7.53 & 8.12 & 7.57 & 8.13 \\ - & $^1A_1(n \ra 3p)$ & Ryd. & & 8.85 & 8.84 & -0.01 & 1.000 & 8.16 & 7.47 & 8.21 & 7.52 & 8.23 \\ - & $^1A_2(n \ra 3p)$ & Ryd. & & 8.87 & 8.85 & -0.02 & 1.002 & 8.04 & 7.99 & 8.65 & 8.04 & 8.67 \\ - & $^1B_1(\si \ra \pis)$ & Val. & & 10.18 & 9.77 & -0.42 & 1.032 & 9.38 & 9.17 & 9.28 & 9.32 & 9.22 \\ - & $^1A_1(\pi \ra \pis)$ & Val. & & 10.05 & 9.81 & -0.24 & 1.026 & 9.08 & 9.46 & 9.67 & 9.54 & 9.43 \\ + \ce{CH2O} & $^1A_2(n \ra \pis)$ & Val. & 12.00 & 5.03 & 4.68 & -0.35 & 1.027 + & 4.04 & 3.92 & 4.01 & 4.07 & 3.98 \\ + & $^1B_2(n \ra 3s)$ & Ryd. & & 7.87 & 7.85 & -0.02 & 1.001 + & 6.64 & 6.50 & 7.23 & 6.56 & 7.23 \\ + & $^1B_2(n \ra 3p)$ & Ryd. & & 8.76 & 8.72 & -0.04 & 1.003 + & 7.56 & 7.53 & 8.12 & 7.57 & 8.13 \\ + & $^1A_1(n \ra 3p)$ & Ryd. & & 8.85 & 8.84 & -0.01 & 1.000 + & 8.16 & 7.47 & 8.21 & 7.52 & 8.23 \\ + & $^1A_2(n \ra 3p)$ & Ryd. & & 8.87 & 8.85 & -0.02 & 1.002 + & 8.04 & 7.99 & 8.65 & 8.04 & 8.67 \\ + & $^1B_1(\si \ra \pis)$ & Val. & & 10.18 & 9.77 & -0.42 & 1.032 + & 9.38 & 9.17 & 9.28 & 9.32 & 9.22 \\ + & $^1A_1(\pi \ra \pis)$ & Val. & & 10.05 & 9.81 & -0.24 & 1.026 + & 9.08 & 9.46 & 9.67 & 9.54 & 9.43 \\ + \hline + MAE & & & & 0.65 & 0.50 & & + & 0.41 & 0.24 & 0.14 & 0.25 & 0.00 \\ + MSE & & & & 0.65 & 0.48 & & + & 0.12 & 0.00 & 0.13 & 0.00 & 0.00 \\ \end{tabular} \end{ruledtabular} \end{table*} @@ -892,64 +899,69 @@ In accordance with the success of the dTDA, the remaining calculations of the pr \label{tab:BigTabTr} } \begin{ruledtabular} - \begin{tabular}{llldddddddddd} - & & & \mc{5}{c}{BSE@{\GOWO}@HF} & \mc{5}{c}{Wave function-based methods} \\%& \mc{5}{c}{Density-based methods} \\ - \cline{4-8} \cline{9-13} %\cline{13-17} + \begin{tabular}{llcdddddddddd} + & & & \mc{5}{c}{BSE@{\GOWO}@HF} & \mc{5}{c}{Wave function-based methods} \\ + \cline{4-8} \cline{9-13} Mol. & State & Nature & \tabc{$\Eg^{\GW}$} & \tabc{$\Om{s}{\stat}$} & \tabc{$\Om{s}{\dyn}$} & \tabc{$\Delta\Om{s}{\dyn}$} & \tabc{$Z_{s}$} & \tabc{CIS(D)} & \tabc{ADC(2)} & \tabc{CCSD} & \tabc{CC2} & \tabc{TBE} \\ -% & \tabc{B3LYP} & \tabc{PBE0} & \tabc{M06-2X} & \tabc{CAM-B3LYP} & \tabc{LC-$\omega$HPBE} \\ \hline - \ce{H2O} & $^3B_1(n \ra 3s)$ & Ryd. & 13.58 & 7.62 & 7.48 & -0.14 & 1.009 - & 7.25 & 6.86 & 7.20 & 6.91 & 6.92 \\ -% & 6.55 & 6.75 & 7.12 & 6.72 & 7.04 \\ - & $^3A_2(n \ra 3p)$ & Ryd. & & 9.61 & 9.50 & -0.11 & 1.007 - & 9.24 & 8.72 & 9.20 & 8.77 & 8.91 \\ -% & 8.22 & 8.45 & 8.77 & 8.54 & 8.92 \\ - & $^3A_1(n \ra 3s)$ & Ryd. & & 9.80 & 9.66 & -0.14 & 1.008 - & 9.54 & 9.15 & 9.49 & 9.20 & 9.30 \\ -% & 8.60 & 8.82 & 9.24 & 8.79 & 9.11 \\ + \ce{H2O} & $^3B_1(n \ra 3s)$ & Ryd. & 13.58 & 7.62 & 7.48 & -0.14 & 1.009 + & 7.25 & 6.86 & 7.20 & 6.91 & 6.92 \\ + & $^3A_2(n \ra 3p)$ & Ryd. & & 9.61 & 9.50 & -0.11 & 1.007 + & 9.24 & 8.72 & 9.20 & 8.77 & 8.91 \\ + & $^3A_1(n \ra 3s)$ & Ryd. & & 9.80 & 9.66 & -0.14 & 1.008 + & 9.54 & 9.15 & 9.49 & 9.20 & 9.30 \\ \\ - \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 \\ - & $^3\Pi_g(n \ra \pis)$ & Val. & & 8.66 & 8.10 & -0.56 & 1.031 & 8.33 & 8.20 & 8.09 & 8.19 & 8.01 \\ - & $^3\Delta_u(\pi \ra \pis)$ & Val. & & 9.04 & 8.48 & -0.56 & 1.031 & 9.30 & 9.25 & 8.91 & 9.30 & 8.87 \\ - & $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & & 10.11 & 9.66 & -0.45 & 1.029 & 10.29 & 10.23 & 9.83 & 10.29 & 9.66 \\ + \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 \\ + & $^3\Pi_g(n \ra \pis)$ & Val. & & 8.66 & 8.10 & -0.56 & 1.031 + & 8.33 & 8.20 & 8.09 & 8.19 & 8.01 \\ + & $^3\Delta_u(\pi \ra \pis)$ & Val. & & 9.04 & 8.48 & -0.56 & 1.031 + & 9.30 & 9.25 & 8.91 & 9.30 & 8.87 \\ + & $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & & 10.11 & 9.66 & -0.45 & 1.029 + & 10.29 & 10.23 & 9.83 & 10.29 & 9.66 \\ \\ - \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 \\ - & $^3\Sigma^+(\pi \ra \pis)$ & Val. & & 8.56 & 8.06 & -0.50 & 1.025 & 8.63 & 8.54 & 8.34 & 8.72 & 8.45 \\ - & $^3\Delta(\pi \ra \pis)$ & Val. & & 9.39 & 8.96 & -0.43 & 1.024 & 9.44 & 9.33 & 9.23 & 9.56 & 9.27 \\ - & $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & & 10.25 & 9.90 & -0.35 & 1.023 & 10.10 & 10.01 & 9.81 & 10.27 & 9.80 \\ - & $^3\Sigma_u^+$ & Ryd. & & 11.17 & 11.07 & -0.10 & 1.008 & 10.98 & 10.83 & 10.71 & 10.60 & 10.47 \\ + \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 \\ + & $^3\Sigma^+(\pi \ra \pis)$ & Val. & & 8.56 & 8.06 & -0.50 & 1.025 + & 8.63 & 8.54 & 8.34 & 8.72 & 8.45 \\ + & $^3\Delta(\pi \ra \pis)$ & Val. & & 9.39 & 8.96 & -0.43 & 1.024 + & 9.44 & 9.33 & 9.23 & 9.56 & 9.27 \\ + & $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & & 10.25 & 9.90 & -0.35 & 1.023 + & 10.10 & 10.01 & 9.81 & 10.27 & 9.80 \\ + & $^3\Sigma_u^+$ & Ryd. & & 11.17 & 11.07 & -0.10 & 1.008 + & 10.98 & 10.83 & 10.71 & 10.60 & 10.47 \\ \\ \ce{HNO} & $^3A''(n \ra \pis)$ & Val. & 11.71 & 1.27 & 0.67 & -0.60 & 1.036 - & 0.91 & 0.78 & 0.85 & 0.84 & 0.88 \\ -% & -0.47 & -0.61 & 0.36 & -0.49 & -0.58 \\ + & 0.91 & 0.78 & 0.85 & 0.84 & 0.88 \\ & $^3A'(\pi \ra \pis)$ & Val. & & 5.55 & 4.87 & -0.69 & 1.037 - & 5.72 & 5.46 & 5.49 & 5.44 & 5.61 \\ -% & 4.73 & 4.46 & 5.27 & 4.55 & 4.57 \\ + & 5.72 & 5.46 & 5.49 & 5.44 & 5.61 \\ \\ \ce{C2H2} & $^3\Sigma_{u}^+(\pi \ra \pis)$ & Val. & 12.28 & 5.83 & 5.32 & -0.51 & 1.031 - & 5.79 & 5.75 & 5.45 & 5.76 & 5.53 \\ + & 5.79 & 5.75 & 5.45 & 5.76 & 5.53 \\ & $^3\Delta_{u}(\pi \ra \pis)$ & Val. & & 6.64 & 6.23 & -0.41 & 1.028 - & 6.62 & 6.57 & 6.41 & 6.60 & 6.40 \\ + & 6.62 & 6.57 & 6.41 & 6.60 & 6.40 \\ & $^3\Sigma_{u}^-(\pi \ra \pis)$ & Val. & & 7.37 & 7.05 & -0.32 & 1.026 - & 7.31 & 7.27 & 7.12 & 7.29 & 7.08 \\ + & 7.31 & 7.27 & 7.12 & 7.29 & 7.08 \\ \\ - \ce{C2H4} & $^3B_{1u}(\pi \ra \pis)$ & Val. & 11.49 & 4.95 & 4.49 & -0.46 & 1.032 - & 4.62 & 4.59 & 4.46 & 4.59 & 4.54 \\ -% & 4.07 & 3.84 & 4.54 & 3.92 & 3.55 \\ - & $^3B_{3u}(\pi \ra 3s)$ & Ryd. & & 7.46 & 7.42 & -0.04 & 1.004 - & 7.26 & 7.23 & 7.29 & 7.19 & 7.23 \\ -% & 6.54 & 6.74 & 6.90 & 6.83 & 7.41 \\ - & $^3B_{1g}(\pi \ra 3p)$ & Ryd. & & 8.23 & 8.19 & -0.04 & 1.004 - & 7.97 & 7.95 & 8.03 & 7.91 & 7.98 \\ -% & 7.14 & 7.34 & 7.46 & 7.45 & 7.53 \\ + \ce{C2H4} & $^3B_{1u}(\pi \ra \pis)$ & Val. & 11.49 & 4.95 & 4.49 & -0.46 & 1.032 + & 4.62 & 4.59 & 4.46 & 4.59 & 4.54 \\ + & $^3B_{3u}(\pi \ra 3s)$ & Ryd. & & 7.46 & 7.42 & -0.04 & 1.004 + & 7.26 & 7.23 & 7.29 & 7.19 & 7.23 \\ + & $^3B_{1g}(\pi \ra 3p)$ & Ryd. & & 8.23 & 8.19 & -0.04 & 1.004 + & 7.97 & 7.95 & 8.03 & 7.91 & 7.98 \\ \\ - \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 \\ - & $^3A_1(\pi \ra \pis)$ & Val. & & 6.31 & 5.75 & -0.56 & 1.033 & 6.27 & 6.20 & 5.97 & 6.30 & 6.06 \\ - & $^3B_2(n \ra 3s)$ & Ryd. & & 7.60 & 7.56 & -0.05 & 1.002 & 6.66 & 6.39 & 7.08 & 6.44 & 7.06 \\ -% & $^3B_2(n \ra 3p)$* & & 8.62 & 8.61 & -0.00 & 0.998 & 7.52 & 7.41 & 7.94 & 7.45 & 7.94 \\ -% & $^3A_1(n \ra 3p)$* & & 8.75 & 8.69 & -0.06 & 1.007 & 7.68 & 7.40 & 8.09 & 7.44 & 8.10 \\ -% & $^3B_1(n \ra 3d)$* & & 8.82 & 8.82 & -0.01 & 1.000 & 8.57 & 8.39 & 8.43 & 8.52 & 8.42 \\ + \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 \\ + & $^3A_1(\pi \ra \pis)$ & Val. & & 6.31 & 5.75 & -0.56 & 1.033 + & 6.27 & 6.20 & 5.97 & 6.30 & 6.06 \\ + & $^3B_2(n \ra 3s)$ & Ryd. & & 7.60 & 7.56 & -0.05 & 1.002 + & 6.66 & 6.39 & 7.08 & 6.44 & 7.06 \\ + \hline + MAE & & & & 0.39 & 0.29 & & + & 0.25 & 0.21 & 0.09 & 0.22 & 0.00 \\ + MSE & & & & 0.39 & 0.01 & & + & 0.21 & 0.08 & 0.04 & 0.12 & 0.00 \\ \end{tabular} \end{ruledtabular} \end{table*} @@ -971,14 +983,13 @@ Moreover, we have observed that an iterative, self-consistent resolution [where \label{tab:BigMol} } \begin{ruledtabular} - \begin{tabular}{llldddddd} + \begin{tabular}{llcdddddd} & & & \mc{5}{c}{BSE@{\GOWO}@HF} \\ \cline{4-8} Molecule & State & Nature & \tabc{$\Eg^{\GW}$} & \tabc{$\Om{s}{\stat}$} & \tabc{$\Om{s}{\dyn}$} & \tabc{$\Delta\Om{s}{\dyn}$} & \tabc{$Z_{s}$} & \tabc{CC3} \\ \hline acrolein & $^1A''(n \ra \pis)$ & Val. & 11.67 & 4.62 & 4.28 & -0.35 & 1.030 & 3.77 \\ & $^1A'(n \ra \pis)$ & Val. & & 6.86 & 6.70 & -0.16 & 1.023 & 6.67 \\ - & $^1A''(n \ra \pis)$ & Val. & & 7.85 & 7.71 & -0.14 & 1.012 & 6.75 \\ & $^1A'(n \ra 3s)$ & Ryd. & & 7.57 & 7.53 & -0.04 & 1.004 & 6.99 \\ \\ & $^3A''(n \ra \pis)$ & Val. & & 3.97 & 3.54 & -0.43 & 1.031 & 3.47 \\ @@ -986,15 +997,31 @@ Moreover, we have observed that an iterative, self-consistent resolution [where \\ butadiene & $^1B_u(\pi \ra \pis)$ & Val. & 9.88 & 6.25 & 6.13 & -0.12 & 1.019 & 6.25 \\ & $^1A_g(\pi \ra \pis)$ & Val. & & 6.88 & 6.86 & -0.03 & 1.003 & 6.68 \\ + \\ + & $^3B_u(\pi \ra \pis)$ & Val. & & 3.68 & 3.25 & -0.43 & 1.032 & 3.36 \\ + & $^3A_g(\pi \ra \pis)$ & Val. & & 5.51 & 5.01 & -0.50 & 1.040 & 5.21 \\ + & $^3B_g(\pi \ra 3s)$ & Ryd. & & 6.29 & 6.25 & -0.04 & 1.005 & 6.20 \\ \\ diacetylene & $^1\Sigma_u^-(\pi \ra \pis)$ & Val. & 11.01 & 5.62 & 5.35 & -0.28 & 1.025 & 5.44 \\ & $^1\Delta_u(\pi \ra \pis)$ & Val. & & 5.87 & 5.63 & -0.25 & 1.024 & 5.69 \\ + \\ + & $^3\Sigma_u^+(\pi \ra \pis)$ & Val. & & 4.30 & 3.82 & -0.49 & 1.031 & 4.06 \\ + & $^3\Delta_u(\pi \ra \pis)$ & Val. & & 5.04 & 4.68 & -0.36 & 1.027 & 4.86 \\ \\ glyoxal & $^1A_u(n \ra \pis)$ & Val. & 10.90 & 3.46 & 3.14 & -0.33 & 1.028 & 2.90 \\ & $^1B_g(n \ra \pis)$ & Val. & & 4.96 & 4.55 & -0.41 & 1.034 & 4.30 \\ & $^1B_u(n \ra 3p)$ & Ryd. & & 7.90 & 7.86 & -0.04 & 1.004 & 7.55 \\ \\ - streptocyanine & $^1B_2(\pi \ra \pis)$ & Val. & 13.79 & 7.66 & 7.51 & -0.15 & 1.019 & 7.14 \\ + & $^3A_u(n \ra \pis)$ & Val. & & 2.77 & 2.38 & -0.39 & 1.028 & 2.49 \\ + & $^3B_g(n \ra \pis)$ & Val. & & 4.23 & 3.75 & -0.48 & 1.034 & 3.91 \\ + & $^3B_u(\pi \ra \pis)$ & Val. & & 5.01 & 4.47 & -0.55 & 1.034 & 5.20 \\ + & $^3A_g(\pi \ra \pis)$ & Val. & & 6.22 & 5.61 & -0.61 & 1.038 & 6.34 \\ + \\ + streptocyanine & $^1B_2(\pi \ra \pis)$ & Val. & 13.79 & 7.66 & 7.51 & -0.15 & 1.019 & 7.14 \\ + & $^3B_2(\pi \ra \pis)$ & Val. & & 5.39 & 5.10 & -0.29 & 1.021 & 5.48 \\ + \hline + MAE & & & & 0.30 & 0.26 & & & 0.00 \\ + MSE & & & & 0.27 & -0.04 & & & 0.00 \\ \end{tabular} \end{ruledtabular} \end{table} diff --git a/Data/CN3_aVDZ.out b/Data/CN3_aVDZ.out new file mode 100644 index 0000000..949a107 --- /dev/null +++ b/Data/CN3_aVDZ.out @@ -0,0 +1,4192 @@ + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 8 + ---------------------- + + ---------------------- +Number of spin-up electron 12 +Number of spin-down electron 12 + Total number of electron 24 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 6.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 0.8048883300 + Atom n. 2 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 2.1942346300 -0.3358056100 + Atom n. 3 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 -2.1942346300 -0.3358056100 + Atom n. 4 + Z = 1.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 2.8443695900 + Atom n. 5 + Z = 1.0000000000 + Atom coordinates: 0.0000000000 2.3697831500 -2.2337197600 + Atom n. 6 + Z = 1.0000000000 + Atom coordinates: 0.0000000000 -2.3697831500 -2.2337197600 + Atom n. 7 + Z = 1.0000000000 + Atom coordinates: 0.0000000000 3.7941264800 0.6939920600 + Atom n. 8 + Z = 1.0000000000 + Atom coordinates: 0.0000000000 -3.7941264800 0.6939920600 + + ------------------ + Nuclear repulsion energy = 79.8783578289 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 9 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 0.0006920000 + 1000.0000000000 0.0053290000 + 228.0000000000 0.0270770000 + 64.7100000000 0.1017180000 + 21.0600000000 0.2747400000 + 7.4950000000 0.4485640000 + 2.7970000000 0.2850740000 + 0.5215000000 0.0152040000 + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 -0.0001460000 + 1000.0000000000 -0.0011540000 + 228.0000000000 -0.0057250000 + 64.7100000000 -0.0233120000 + 21.0600000000 -0.0639550000 + 7.4950000000 -0.1499810000 + 2.7970000000 -0.1272620000 + 0.5215000000 0.5445290000 + s-type shell with K = 1 + Exponents Contraction + 0.1596000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0469000000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 9.4390000000 0.0381090000 + 2.0020000000 0.2094800000 + 0.5456000000 0.5085570000 + p-type shell with K = 1 + Exponents Contraction + 0.1517000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0404100000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.5500000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1510000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 9 + ------------------ + s-type shell with K = 8 + 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 + s-type shell with K = 8 + 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 + s-type shell with K = 1 + Exponents Contraction + 0.2248000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0612400000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 13.5500000000 0.0399190000 + 2.9170000000 0.2171690000 + 0.7973000000 0.5103190000 + p-type shell with K = 1 + Exponents Contraction + 0.2185000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0561100000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.8170000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.2300000000 1.0000000000 + ------------------ + Atom n. 3 + number of shells 9 + ------------------ + s-type shell with K = 8 + 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 + s-type shell with K = 8 + 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 + s-type shell with K = 1 + Exponents Contraction + 0.2248000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0612400000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 13.5500000000 0.0399190000 + 2.9170000000 0.2171690000 + 0.7973000000 0.5103190000 + p-type shell with K = 1 + Exponents Contraction + 0.2185000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0561100000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.8170000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.2300000000 1.0000000000 + ------------------ + Atom n. 4 + number of shells 5 + ------------------ + s-type shell with K = 3 + Exponents Contraction + 13.0100000000 0.0196850000 + 1.9620000000 0.1379770000 + 0.4446000000 0.4781480000 + s-type shell with K = 1 + Exponents Contraction + 0.1220000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0297400000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.7270000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1410000000 1.0000000000 + ------------------ + Atom n. 5 + number of shells 5 + ------------------ + s-type shell with K = 3 + Exponents Contraction + 13.0100000000 0.0196850000 + 1.9620000000 0.1379770000 + 0.4446000000 0.4781480000 + s-type shell with K = 1 + Exponents Contraction + 0.1220000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0297400000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.7270000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1410000000 1.0000000000 + ------------------ + Atom n. 6 + number of shells 5 + ------------------ + s-type shell with K = 3 + Exponents Contraction + 13.0100000000 0.0196850000 + 1.9620000000 0.1379770000 + 0.4446000000 0.4781480000 + s-type shell with K = 1 + Exponents Contraction + 0.1220000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0297400000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.7270000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1410000000 1.0000000000 + ------------------ + Atom n. 7 + number of shells 5 + ------------------ + s-type shell with K = 3 + Exponents Contraction + 13.0100000000 0.0196850000 + 1.9620000000 0.1379770000 + 0.4446000000 0.4781480000 + s-type shell with K = 1 + Exponents Contraction + 0.1220000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0297400000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.7270000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1410000000 1.0000000000 + ------------------ + Atom n. 8 + number of shells 5 + ------------------ + s-type shell with K = 3 + Exponents Contraction + 13.0100000000 0.0196850000 + 1.9620000000 0.1379770000 + 0.4446000000 0.4781480000 + s-type shell with K = 1 + Exponents Contraction + 0.1220000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0297400000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.7270000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1410000000 1.0000000000 + ------------------ + Number of shells 52 + ------------------ + + ------------------ + Number of basis functions 120 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 6 C 0.000000 0.000000 0.425929 + 2 7 N 0.000000 1.161139 -0.177701 + 3 7 N 0.000000 -1.161139 -0.177701 + 4 1 H 0.000000 0.000000 1.505176 + 5 1 H 0.000000 1.254035 -1.182034 + 6 1 H 0.000000 -1.254035 -1.182034 + 7 1 H 0.000000 2.007765 0.367245 + 8 1 H 0.000000 -2.007765 0.367245 +----------------------------------------------------------------------- + + +Nuclear repulsion : +79.8783520431 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-4 S 0.0000 0.0000 0.8049 6.66500000e+03 6.92000000e-04 + 1.00000000e+03 5.32900000e-03 + 2.28000000e+02 2.70770000e-02 + 6.47100000e+01 1.01718000e-01 + 2.10600000e+01 2.74740000e-01 + 7.49500000e+00 4.48564000e-01 + 2.79700000e+00 2.85074000e-01 + 5.21500000e-01 1.52040000e-02 + + 6.66500000e+03 -1.46000000e-04 + 1.00000000e+03 -1.15400000e-03 + 2.28000000e+02 -5.72500000e-03 + 6.47100000e+01 -2.33120000e-02 + 2.10600000e+01 -6.39550000e-02 + 7.49500000e+00 -1.49981000e-01 + 2.79700000e+00 -1.27262000e-01 + 5.21500000e-01 5.44529000e-01 + + 1.59600000e-01 1.00000000e+00 + + 4.69000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 5-13 P 0.0000 0.0000 0.8049 9.43900000e+00 3.81090000e-02 + 2.00200000e+00 2.09480000e-01 + 5.45600000e-01 5.08557000e-01 + + 1.51700000e-01 1.00000000e+00 + + 4.04100000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 14-25 D 0.0000 0.0000 0.8049 5.50000000e-01 1.00000000e+00 + + 1.51000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 26-29 S 0.0000 2.1942 -0.3358 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 + + 6.12400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 30-38 P 0.0000 2.1942 -0.3358 1.35500000e+01 3.99190000e-02 + 2.91700000e+00 2.17169000e-01 + 7.97300000e-01 5.10319000e-01 + + 2.18500000e-01 1.00000000e+00 + + 5.61100000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 39-50 D 0.0000 2.1942 -0.3358 8.17000000e-01 1.00000000e+00 + + 2.30000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 51-54 S 0.0000 -2.1942 -0.3358 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 + + 6.12400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 55-63 P 0.0000 -2.1942 -0.3358 1.35500000e+01 3.99190000e-02 + 2.91700000e+00 2.17169000e-01 + 7.97300000e-01 5.10319000e-01 + + 2.18500000e-01 1.00000000e+00 + + 5.61100000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 64-75 D 0.0000 -2.1942 -0.3358 8.17000000e-01 1.00000000e+00 + + 2.30000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 76-78 S 0.0000 0.0000 2.8444 1.30100000e+01 1.96850000e-02 + 1.96200000e+00 1.37977000e-01 + 4.44600000e-01 4.78148000e-01 + + 1.22000000e-01 1.00000000e+00 + + 2.97400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 79-84 P 0.0000 0.0000 2.8444 7.27000000e-01 1.00000000e+00 + + 1.41000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 85-87 S 0.0000 2.3698 -2.2337 1.30100000e+01 1.96850000e-02 + 1.96200000e+00 1.37977000e-01 + 4.44600000e-01 4.78148000e-01 + + 1.22000000e-01 1.00000000e+00 + + 2.97400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 88-93 P 0.0000 2.3698 -2.2337 7.27000000e-01 1.00000000e+00 + + 1.41000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 94-96 S 0.0000 -2.3698 -2.2337 1.30100000e+01 1.96850000e-02 + 1.96200000e+00 1.37977000e-01 + 4.44600000e-01 4.78148000e-01 + + 1.22000000e-01 1.00000000e+00 + + 2.97400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 97-102P 0.0000 -2.3698 -2.2337 7.27000000e-01 1.00000000e+00 + + 1.41000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +103-105S 0.0000 3.7941 0.6940 1.30100000e+01 1.96850000e-02 + 1.96200000e+00 1.37977000e-01 + 4.44600000e-01 4.78148000e-01 + + 1.22000000e-01 1.00000000e+00 + + 2.97400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- +106-111P 0.0000 3.7941 0.6940 7.27000000e-01 1.00000000e+00 + + 1.41000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +112-114S 0.0000 -3.7941 0.6940 1.30100000e+01 1.96850000e-02 + 1.96200000e+00 1.37977000e-01 + 4.44600000e-01 4.78148000e-01 + + 1.22000000e-01 1.00000000e+00 + + 2.97400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- +115-120P 0.0000 -3.7941 0.6940 7.27000000e-01 1.00000000e+00 + + 1.41000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + +1378 significant shell pairs computed in 0.099824 seconds +1 +2 +3 +4 +7 +10 +13 +19 +25 +26 +27 +28 +29 +32 +35 +38 +44 +50 +51 +52 +53 +54 +57 +60 +63 +69 +75 +76 +77 +78 +81 +84 +85 +86 +87 +90 +93 +94 +95 +96 +99 +102 +103 +104 +105 +108 +111 +112 +113 +114 +117 +Computed ERIs in 32.369360 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 18.074 seconds + + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 1 | -88.6949912177 | 0.828294 | 0.014174 | + | 2 | -170.1303521834 | 1.391629 | 0.038815 | + | 3 | -152.5647041930 | 0.697850 | 0.213923 | + | 4 | -153.5264538396 | 0.349233 | 0.445303 | + | 5 | -150.8865961930 | 0.104056 | 0.534709 | + | 6 | -149.7070018377 | 0.035187 | 0.538797 | + | 7 | -149.5245706805 | 0.003186 | 0.540645 | + | 8 | -149.4895648575 | 0.000934 | 0.539914 | + | 9 | -149.4947843061 | 0.000246 | 0.539843 | + | 10 | -149.4940919219 | 0.000083 | 0.539799 | + | 11 | -149.4940939038 | 0.000022 | 0.539767 | + | 12 | -149.4942322543 | 0.000006 | 0.539769 | + | 13 | -149.4941851361 | 0.000001 | 0.539767 | + | 14 | -149.4941973539 | 0.000000 | 0.539767 | + | 15 | -149.4941940575 | 0.000000 | 0.539767 | + | 16 | -149.4941942336 | 0.000000 | 0.539767 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -353.6447118219 + Kinetic energy = 149.2189789043 + Potential energy = -502.8636907261 + ----------------------------------------- + Two-electron energy = 124.2721597594 + Coulomb energy = 144.2397702466 + Exchange energy = -19.9676104872 + ----------------------------------------- + Electronic energy = -229.3725520624 + Nuclear repulsion = 79.8783578289 + Hartree-Fock energy = -149.4941942336 + ----------------------------------------- + HF HOMO energy (eV) = -17.591920 + HF LUMO energy (eV) = -2.904117 + HF HOMO-LUMO gap (eV) = 14.687804 + ----------------------------------------- + + --------------------------------------- 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0.66885980 0.01813453 -0.22723825 -0.23382160 + 100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 101 -0.30646929 0.03405095 -0.12715303 -0.05421098 0.65474280 + 102 -1.28662434 -0.95397326 0.06315315 2.12970122 2.62938750 + 103 -1.14927276 1.87987777 -0.27500831 -0.45380273 0.43172306 + 104 5.45047437 -3.22922148 -0.23714950 7.19685227 -9.30202645 + 105 -0.08832854 -0.16724443 -0.30722505 0.46042172 -0.32554420 + 106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 107 0.55923590 -0.71790219 -0.05895557 0.16804862 -0.25259036 + 108 0.23960890 -0.38763885 -0.03150285 0.12335516 -0.08500466 + 109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 110 -1.46614346 0.88125306 0.39618164 -1.85225023 2.33005911 + 111 -0.71972564 0.63977657 0.03183342 -1.19862368 1.38057177 + 112 1.14927276 1.87987777 -0.27500831 -0.45380273 -0.43172306 + 113 -5.45047437 -3.22922149 -0.23714950 7.19685226 9.30202645 + 114 0.08832854 -0.16724443 -0.30722505 0.46042172 0.32554420 + 115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 116 0.55923590 0.71790219 0.05895557 -0.16804862 -0.25259036 + 117 -0.23960890 -0.38763885 -0.03150285 0.12335516 0.08500466 + 118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 119 -1.46614346 -0.88125306 -0.39618164 1.85225023 2.33005911 + 120 0.71972564 0.63977657 0.03183342 -1.19862368 -1.38057177 + + --------------------------------------- + MO energies + --------------------------------------- + 1 + 1 -15.83963664 + 2 -15.83960569 + 3 -11.60153694 + 4 -1.54314200 + 5 -1.43376591 + 6 -1.12200589 + 7 -1.01398285 + 8 -0.97856045 + 9 -0.89848381 + 10 -0.83482703 + 11 -0.79815784 + 12 -0.64649115 + 13 -0.10672431 + 14 -0.08733107 + 15 -0.08318976 + 16 -0.07996058 + 17 -0.04796826 + 18 -0.04658259 + 19 -0.04352870 + 20 -0.01861222 + 21 -0.00105451 + 22 0.01456717 + 23 0.02384304 + 24 0.02786342 + 25 0.04395381 + 26 0.05351708 + 27 0.05534989 + 28 0.07299874 + 29 0.07413276 + 30 0.12046362 + 31 0.13456531 + 32 0.14867952 + 33 0.15673134 + 34 0.15734373 + 35 0.20189282 + 36 0.20662501 + 37 0.21244348 + 38 0.23556102 + 39 0.27273218 + 40 0.30025254 + 41 0.31642665 + 42 0.32030572 + 43 0.32786091 + 44 0.34744441 + 45 0.35030343 + 46 0.38088062 + 47 0.41430348 + 48 0.42837900 + 49 0.43472258 + 50 0.43924700 + 51 0.44079737 + 52 0.44405165 + 53 0.46686738 + 54 0.47200187 + 55 0.48534467 + 56 0.48995560 + 57 0.56234465 + 58 0.57565233 + 59 0.60123363 + 60 0.66405045 + 61 0.68872328 + 62 0.73772744 + 63 0.74294093 + 64 0.74979891 + 65 0.77572228 + 66 0.78426048 + 67 0.79361934 + 68 0.83160501 + 69 0.85396579 + 70 0.88977066 + 71 1.07550170 + 72 1.08627860 + 73 1.12011907 + 74 1.19599672 + 75 1.23214747 + 76 1.25479638 + 77 1.30935800 + 78 1.32584635 + 79 1.36985193 + 80 1.42795652 + 81 1.50153490 + 82 1.55999189 + 83 1.67405509 + 84 1.71800103 + 85 1.76204505 + 86 1.77644197 + 87 1.79046270 + 88 1.86926503 + 89 1.87307195 + 90 1.91797373 + 91 1.96781074 + 92 2.05680876 + 93 2.06165074 + 94 2.07573260 + 95 2.10651407 + 96 2.12942142 + 97 2.15914285 + 98 2.16626222 + 99 2.25547399 + 100 2.30637542 + 101 2.36830343 + 102 2.38619968 + 103 2.47870486 + 104 2.49476086 + 105 2.59171858 + 106 2.62522974 + 107 2.65912142 + 108 2.70595017 + 109 2.88906262 + 110 2.93052325 + 111 2.96744686 + 112 3.15204339 + 113 3.17768016 + 114 3.35338350 + 115 3.69846230 + 116 3.88308866 + 117 4.07199621 + 118 5.06618852 + 119 8.59226451 + 120 9.19475557 + + Total CPU time for RHF = 3.877 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 80.837 seconds + + + ************************************************ + | One-shot G0W0 calculation | + ************************************************ + + + + + + *** Quasiparticle energies obtained by linearization *** + + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.542104 | 14.751412 | + | 2 | 0.559962 | 15.237338 | + | 3 | 0.565370 | 15.384506 | + | 4 | 0.599250 | 16.306435 | + | 5 | 0.600534 | 16.341352 | + | 6 | 0.602371 | 16.391351 | + | 7 | 0.620562 | 16.886359 | + | 8 | 0.630173 | 17.147891 | + | 9 | 0.647465 | 17.618426 | + | 10 | 0.663033 | 18.042057 | + | 11 | 0.677853 | 18.445314 | + | 12 | 0.679082 | 18.478768 | + | 13 | 0.691803 | 18.824907 | + | 14 | 0.694989 | 18.911604 | + | 15 | 0.701746 | 19.095471 | + | 16 | 0.711683 | 19.365877 | + | 17 | 0.716081 | 19.485565 | + | 18 | 0.722142 | 19.650476 | + | 19 | 0.724409 | 19.712171 | + | 20 | 0.731755 | 19.912055 | + | 21 | 0.732640 | 19.936157 | + | 22 | 0.750892 | 20.432823 | + | 23 | 0.751952 | 20.461656 | + | 24 | 0.752003 | 20.463045 | + | 25 | 0.753394 | 20.500904 | + | 26 | 0.753514 | 20.504148 | + | 27 | 0.771860 | 21.003385 | + | 28 | 0.775677 | 21.107235 | + | 29 | 0.783848 | 21.329602 | + | 30 | 0.784732 | 21.353647 | + | 31 | 0.787260 | 21.422438 | + | 32 | 0.789445 | 21.481904 | + ------------------------------------------------------------- + + ------------------------------------------------------------------------------- + One-shot G0W0 calculation + ------------------------------------------------------------------------------- + | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | + ------------------------------------------------------------------------------- + | 1 | -431.018467 | 13.998010 | 0.813085 | -419.636901 | + | 2 | -431.017625 | 13.997579 | 0.813043 | -419.636993 | + | 3 | -315.693900 | 10.404585 | 0.851571 | -306.833656 | + | 4 | -41.991033 | 4.422543 | 0.523457 | -39.676024 | + | 5 | -39.014758 | 3.547009 | 0.397683 | -37.604173 | + | 6 | -30.531335 | 1.699902 | 0.909817 | -28.984736 | + | 7 | -27.591879 | 1.178825 | 0.922849 | -26.504001 | + | 8 | -26.627986 | 1.114260 | 0.926971 | -25.595099 | + | 9 | -24.448990 | 0.853608 | 0.933649 | -23.652020 | + | 10 | -22.716801 | 0.564037 | 0.940864 | -22.186118 | + | 11 | -21.718981 | 0.953464 | 0.918016 | -20.843686 | + | 12 | -17.591920 | 0.648444 | 0.931332 | -16.988004 | + | 13 | -2.904117 | -0.301010 | 0.990552 | -3.202282 | + | 14 | -2.376399 | -0.244206 | 0.992348 | -2.618737 | + | 15 | -2.263709 | -0.242091 | 0.992096 | -2.503886 | + | 16 | -2.175838 | -1.135966 | 0.957192 | -3.263175 | + | 17 | -1.305283 | -0.160399 | 0.994846 | -1.464855 | + | 18 | -1.267577 | -0.151429 | 0.995162 | -1.418273 | + | 19 | -1.184476 | -0.376473 | 0.988947 | -1.556789 | + | 20 | -0.506464 | -0.226956 | 0.993428 | -0.731929 | + | 21 | -0.028695 | -0.272620 | 0.991827 | -0.299087 | + | 22 | 0.396393 | -0.383253 | 0.988192 | 0.017665 | + | 23 | 0.648802 | -0.262112 | 0.990755 | 0.389114 | + | 24 | 0.758202 | -0.413960 | 0.986961 | 0.349640 | + | 25 | 1.196044 | -0.287151 | 0.990529 | 0.911613 | + | 26 | 1.456274 | -0.426501 | 0.987510 | 1.035100 | + | 27 | 1.506147 | -0.483472 | 0.982212 | 1.031275 | + | 28 | 1.986397 | -0.422880 | 0.986406 | 1.569266 | + | 29 | 2.017255 | -0.449725 | 0.985768 | 1.573930 | + | 30 | 3.277982 | -0.650772 | 0.979997 | 2.640228 | + | 31 | 3.661709 | -0.638474 | 0.981202 | 3.035236 | + | 32 | 4.045776 | -0.525377 | 0.984170 | 3.528716 | + | 33 | 4.264877 | -0.342025 | 0.989427 | 3.926468 | + | 34 | 4.281541 | -0.563201 | 0.983747 | 3.727494 | + | 35 | 5.493784 | -0.807633 | 0.975256 | 4.706134 | + | 36 | 5.622553 | -0.539584 | 0.982478 | 5.092423 | + | 37 | 5.780882 | -0.845424 | 0.975068 | 4.956535 | + | 38 | 6.409942 | -0.558443 | 0.982767 | 5.861123 | + | 39 | 7.421420 | -0.771032 | 0.976523 | 6.668490 | + | 40 | 8.170288 | -0.653811 | 0.979411 | 7.529938 | + | 41 | 8.610408 | -0.617989 | 0.980151 | 8.004685 | + | 42 | 8.715963 | -0.798194 | 0.974233 | 7.938336 | + | 43 | 8.921550 | -0.589340 | 0.979029 | 8.344569 | + | 44 | 9.454444 | -0.918338 | 0.968467 | 8.565064 | + | 45 | 9.532242 | -0.737694 | 0.976871 | 8.811610 | + | 46 | 10.364289 | -0.756427 | 0.976337 | 9.625762 | + | 47 | 11.273772 | -0.850088 | 0.973956 | 10.445824 | + | 48 | 11.656786 | -0.859920 | 0.970914 | 10.821878 | + | 49 | 11.829404 | -0.607401 | 0.978949 | 11.234790 | + | 50 | 11.952520 | -0.966162 | 0.954814 | 11.030015 | + | 51 | 11.994707 | -1.020126 | 0.968295 | 11.006924 | + | 52 | 12.083261 | -0.994279 | 0.966848 | 11.121944 | + | 53 | 12.704108 | -1.725932 | 0.948258 | 11.067480 | + | 54 | 12.843825 | -0.890782 | 0.936635 | 12.009487 | + | 55 | 13.206901 | -0.845531 | 0.942400 | 12.410073 | + | 56 | 13.332371 | -0.788902 | 0.967806 | 12.568867 | + | 57 | 15.302177 | -1.186775 | 0.954309 | 14.169627 | + | 58 | 15.664298 | -1.091421 | 0.913138 | 14.667680 | + | 59 | 16.360400 | -1.234848 | 0.930227 | 15.211712 | + | 60 | 18.069733 | -1.060397 | 0.809044 | 17.211825 | + | 61 | 18.741115 | -1.046621 | 0.750669 | 17.955449 | + | 62 | 20.074586 | -1.726729 | 0.607317 | 19.025914 | + | 63 | 20.216452 | -1.145540 | 0.735104 | 19.374362 | + | 64 | 20.403068 | -1.133606 | 0.805083 | 19.490421 | + | 65 | 21.108478 | -2.370363 | 0.465116 | 20.005984 | + | 66 | 21.340815 | -1.299627 | 0.741013 | 20.377775 | + | 67 | 21.595482 | -0.956309 | 0.628053 | 20.994869 | + | 68 | 22.629125 | -1.477635 | 0.739809 | 21.535957 | + | 69 | 23.237593 | -2.051639 | 0.469737 | 22.273861 | + | 70 | 24.211893 | -1.406605 | 0.674005 | 23.263835 | + | 71 | 29.265892 | -1.591707 | 0.494424 | 28.478914 | + | 72 | 29.559146 | -2.105034 | 0.378933 | 28.761479 | + | 73 | 30.479992 | -2.253314 | 0.443086 | 29.481580 | + | 74 | 32.544728 | -2.607771 | 0.362235 | 31.600102 | + | 75 | 33.528440 | -2.915506 | 0.292681 | 32.675127 | + | 76 | 34.144749 | -2.557200 | 0.244632 | 33.519175 | + | 77 | 35.629446 | -3.214036 | 0.279226 | 34.732005 | + | 78 | 36.078117 | -2.810369 | 0.317273 | 35.186462 | + | 79 | 37.275570 | -1.826525 | 0.180908 | 36.945137 | + | 80 | 38.856676 | -2.420593 | 0.228486 | 38.303604 | + | 81 | 40.858846 | -2.580952 | 0.234162 | 40.254484 | + | 82 | 42.449542 | -2.304523 | 0.149997 | 42.103869 | + | 83 | 45.553359 | -2.471725 | 0.182643 | 45.101915 | + | 84 | 46.749189 | -2.866560 | 0.187737 | 46.211031 | + | 85 | 47.947688 | -2.544834 | 0.173137 | 47.507084 | + | 86 | 48.339448 | -2.170572 | 0.197068 | 47.911697 | + | 87 | 48.720972 | -1.901648 | 0.158131 | 48.420263 | + | 88 | 50.865292 | -2.814422 | 0.177613 | 50.365414 | + | 89 | 50.968884 | -2.256002 | 0.142902 | 50.646498 | + | 90 | 52.190723 | -2.409929 | 0.143994 | 51.843708 | + | 91 | 53.546858 | -2.108314 | 0.186846 | 53.152927 | + | 92 | 55.968617 | -2.699169 | 0.118121 | 55.649790 | + | 93 | 56.100374 | -2.056403 | 0.206299 | 55.676140 | + | 94 | 56.483561 | -2.711606 | 0.117026 | 56.166234 | + | 95 | 57.321167 | -2.475971 | 0.117012 | 57.031448 | + | 96 | 57.944508 | -2.649893 | 0.142248 | 57.567566 | + | 97 | 58.753270 | -1.711973 | 0.116068 | 58.554565 | + | 98 | 58.946997 | -2.739160 | 0.126009 | 58.601837 | + | 99 | 61.374573 | -3.004898 | 0.093280 | 61.094277 | + | 100 | 62.759672 | -2.131541 | 0.167839 | 62.401917 | + | 101 | 64.444819 | -2.359944 | 0.108758 | 64.188156 | + | 102 | 64.931801 | -2.021842 | 0.136287 | 64.656250 | + | 103 | 67.448995 | -2.406181 | 0.131162 | 67.133395 | + | 104 | 67.885901 | -2.356822 | 0.158602 | 67.512105 | + | 105 | 70.524255 | -3.278946 | 0.092831 | 70.219868 | + | 106 | 71.436140 | -2.482776 | 0.125692 | 71.124074 | + | 107 | 72.358380 | -2.987644 | 0.107027 | 72.038621 | + | 108 | 73.632655 | -2.617750 | 0.097662 | 73.376999 | + | 109 | 78.615398 | -3.166433 | 0.102355 | 78.291298 | + | 110 | 79.743599 | -2.969659 | 0.121452 | 79.382929 | + | 111 | 80.748342 | -2.043571 | 0.095496 | 80.553189 | + | 112 | 85.771470 | -2.973105 | 0.093854 | 85.492433 | + | 113 | 86.469081 | -3.301827 | 0.082427 | 86.196923 | + | 114 | 91.250213 | -3.447319 | 0.068762 | 91.013168 | + | 115 | 100.640285 | -3.381455 | 0.053244 | 100.460244 | + | 116 | 105.664225 | -2.827473 | 0.061225 | 105.491111 | + | 117 | 110.804661 | -1.196510 | 0.052498 | 110.741847 | + | 118 | 137.858011 | -0.378441 | 0.136276 | 137.806439 | + | 119 | 233.807426 | -0.722017 | 0.404495 | 233.515374 | + | 120 | 250.202043 | -5.812537 | 0.134499 | 249.420263 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -16.988004 + G0W0 LUMO energy (eV): -3.202282 + G0W0 HOMO-LUMO gap (eV): 13.785721 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.6041168514 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.6041168514 + Tr@RPA@G0W0 total energy = -150.0983110850 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.281503 | 7.660084 | + | 2 | 0.323710 | 8.808602 | + | 3 | 0.355194 | 9.665315 | + | 4 | 0.362497 | 9.864058 | + | 5 | 0.394339 | 10.730521 | + | 6 | 0.412467 | 11.223807 | + | 7 | 0.412856 | 11.234384 | + | 8 | 0.416557 | 11.335080 | + | 9 | 0.418695 | 11.393282 | + | 10 | 0.420362 | 11.438621 | + | 11 | 0.448023 | 12.191317 | + | 12 | 0.453909 | 12.351497 | + | 13 | 0.470266 | 12.796593 | + | 14 | 0.471329 | 12.825503 | + | 15 | 0.475340 | 12.934665 | + | 16 | 0.480855 | 13.084740 | + | 17 | 0.482126 | 13.119330 | + | 18 | 0.494617 | 13.459208 | + | 19 | 0.497389 | 13.534634 | + | 20 | 0.506077 | 13.771055 | + | 21 | 0.509400 | 13.861469 | + | 22 | 0.516981 | 14.067764 | + | 23 | 0.519862 | 14.146161 | + | 24 | 0.525794 | 14.307586 | + | 25 | 0.534097 | 14.533516 | + | 26 | 0.539274 | 14.674396 | + | 27 | 0.539287 | 14.674743 | + | 28 | 0.543375 | 14.785983 | + | 29 | 0.545058 | 14.831783 | + | 30 | 0.546362 | 14.867271 | + | 31 | 0.553988 | 15.074790 | + | 32 | 0.561629 | 15.282710 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 7.660084 eV + -------------------------------- + 12 -> 16 = -0.683869 + 12 -> 19 = -0.163203 + + -------------------------------- + Excitation n. 2: 8.808602 eV + -------------------------------- + 12 -> 13 = 0.646644 + 12 -> 20 = -0.123568 + 12 -> 22 = -0.185889 + 12 -> 24 = 0.106030 + 12 -> 26 = 0.072079 + + -------------------------------- + Excitation n. 3: 9.665315 eV + -------------------------------- + 12 -> 14 = -0.633270 + 12 -> 17 = -0.072002 + 12 -> 22 = -0.147239 + 12 -> 24 = -0.203812 + 12 -> 29 = 0.095612 + 12 -> 31 = -0.072850 + + -------------------------------- + Excitation n. 4: 9.864058 eV + -------------------------------- + 11 -> 13 = -0.116072 + 12 -> 15 = -0.627460 + 12 -> 21 = 0.230745 + 12 -> 25 = -0.143756 + 12 -> 30 = -0.086020 + + -------------------------------- + Excitation n. 5: 10.730521 eV + -------------------------------- + 12 -> 16 = 0.157464 + 12 -> 19 = -0.676560 + 12 -> 27 = -0.092485 + + -------------------------------- + Excitation n. 6: 11.223807 eV + -------------------------------- + 10 -> 16 = -0.452362 + 10 -> 19 = -0.087439 + 10 -> 27 = 0.078091 + 11 -> 14 = -0.114084 + 12 -> 18 = -0.439166 + 12 -> 28 = 0.229342 + + -------------------------------- + Excitation n. 7: 11.234384 eV + -------------------------------- + 11 -> 15 = -0.082485 + 12 -> 14 = -0.098272 + 12 -> 17 = 0.595353 + 12 -> 26 = 0.283984 + 12 -> 29 = -0.158159 + 12 -> 37 = 0.082716 + + -------------------------------- + Excitation n. 8: 11.335080 eV + -------------------------------- + 10 -> 16 = 0.503815 + 10 -> 19 = 0.094782 + 10 -> 27 = -0.085352 + 11 -> 14 = -0.075640 + 12 -> 18 = -0.418994 + 12 -> 28 = 0.191729 + + -------------------------------- + Excitation n. 9: 11.393282 eV + -------------------------------- + 12 -> 20 = -0.556636 + 12 -> 22 = 0.190467 + 12 -> 24 = -0.249182 + 12 -> 26 = -0.177930 + 12 -> 29 = -0.084412 + 12 -> 31 = 0.142454 + 12 -> 34 = 0.151878 + + -------------------------------- + Excitation n. 10: 11.438621 eV + -------------------------------- + 11 -> 16 = -0.684442 + 11 -> 19 = -0.104980 + 11 -> 27 = 0.071227 + 12 -> 23 = 0.076372 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 13.785721 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 7.660084 7.506608 -0.153476 1.018682 + 2 8.808602 8.729373 -0.079229 1.008103 + 3 9.665315 9.596317 -0.068997 1.006319 + 4 9.864058 9.780629 -0.083430 1.008655 + 5 10.730521 10.700977 -0.029544 1.003574 + 6 11.223807 11.028543 -0.195264 1.017690 + 7 11.234384 11.168794 -0.065590 1.006314 + 8 11.335080 11.136446 -0.198634 1.018347 + 9 11.393282 11.327125 -0.066157 1.006511 + 10 11.438621 11.223662 -0.214959 1.026135 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.198159 | 5.392184 | + | 2 | 0.313245 | 8.523829 | + | 3 | 0.316800 | 8.620565 | + | 4 | 0.349514 | 9.510772 | + | 5 | 0.350970 | 9.550388 | + | 6 | 0.379976 | 10.339672 | + | 7 | 0.385453 | 10.488701 | + | 8 | 0.404030 | 10.994216 | + | 9 | 0.407404 | 11.086038 | + | 10 | 0.409173 | 11.134157 | + | 11 | 0.441923 | 12.025342 | + | 12 | 0.448664 | 12.208756 | + | 13 | 0.449223 | 12.223978 | + | 14 | 0.458566 | 12.478203 | + | 15 | 0.459913 | 12.514869 | + | 16 | 0.462220 | 12.577653 | + | 17 | 0.476837 | 12.975388 | + | 18 | 0.488255 | 13.286100 | + | 19 | 0.489247 | 13.313077 | + | 20 | 0.489492 | 13.319746 | + | 21 | 0.493329 | 13.424172 | + | 22 | 0.506207 | 13.774600 | + | 23 | 0.507515 | 13.810193 | + | 24 | 0.513237 | 13.965881 | + | 25 | 0.515928 | 14.039119 | + | 26 | 0.518294 | 14.103485 | + | 27 | 0.520079 | 14.152073 | + | 28 | 0.525072 | 14.287930 | + | 29 | 0.530947 | 14.447797 | + | 30 | 0.538840 | 14.662577 | + | 31 | 0.540968 | 14.720502 | + | 32 | 0.550357 | 14.975974 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 5.392184 eV + -------------------------------- + 12 -> 16 = -0.679692 + 12 -> 19 = -0.123545 + 12 -> 27 = 0.149397 + + -------------------------------- + Excitation n. 2: 8.523829 eV + -------------------------------- + 11 -> 15 = 0.079298 + 12 -> 13 = 0.627905 + 12 -> 20 = -0.128344 + 12 -> 22 = -0.199603 + 12 -> 24 = 0.131134 + + -------------------------------- + Excitation n. 3: 8.620565 eV + -------------------------------- + 11 -> 16 = -0.670928 + 11 -> 19 = -0.140055 + 11 -> 27 = 0.149426 + + -------------------------------- + Excitation n. 4: 9.510772 eV + -------------------------------- + 11 -> 13 = 0.145208 + 12 -> 15 = 0.593692 + 12 -> 21 = -0.251773 + 12 -> 25 = 0.162280 + 12 -> 30 = 0.116774 + + -------------------------------- + Excitation n. 5: 9.550388 eV + -------------------------------- + 12 -> 14 = 0.620467 + 12 -> 17 = 0.084434 + 12 -> 22 = 0.152527 + 12 -> 24 = 0.210583 + 12 -> 29 = -0.111276 + 12 -> 31 = 0.076764 + + -------------------------------- + Excitation n. 6: 10.339672 eV + -------------------------------- + 7 -> 16 = 0.097158 + 10 -> 16 = -0.669925 + 10 -> 19 = -0.130803 + 10 -> 27 = 0.121038 + + -------------------------------- + Excitation n. 7: 10.488701 eV + -------------------------------- + 12 -> 16 = 0.086576 + 12 -> 19 = -0.672317 + 12 -> 27 = -0.159827 + + -------------------------------- + Excitation n. 8: 10.994216 eV + -------------------------------- + 11 -> 15 = 0.081465 + 12 -> 14 = 0.090783 + 12 -> 17 = -0.411239 + 12 -> 20 = 0.393917 + 12 -> 22 = -0.129228 + 12 -> 24 = 0.219203 + 12 -> 29 = 0.207491 + 12 -> 31 = -0.100790 + 12 -> 34 = -0.125526 + 12 -> 37 = -0.076467 + + -------------------------------- + Excitation n. 9: 11.086038 eV + -------------------------------- + 11 -> 14 = -0.155562 + 11 -> 24 = -0.072395 + 12 -> 18 = -0.568288 + 12 -> 28 = 0.323713 + 12 -> 30 = -0.090569 + 12 -> 40 = 0.086209 + + -------------------------------- + Excitation n. 10: 11.134157 eV + -------------------------------- + 12 -> 17 = 0.403064 + 12 -> 20 = 0.343560 + 12 -> 22 = -0.140691 + 12 -> 24 = 0.155651 + 12 -> 26 = 0.336098 + 12 -> 31 = -0.112771 + 12 -> 34 = -0.133429 + 12 -> 37 = 0.087369 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 13.785721 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 5.392184 5.104649 -0.287535 1.021419 + 2 8.523829 8.403380 -0.120449 1.010074 + 3 8.620565 8.198163 -0.422403 1.030268 + 4 9.510772 9.370956 -0.139815 1.011600 + 5 9.550388 9.461205 -0.089183 1.007343 + 6 10.339672 9.957959 -0.381713 1.028046 + 7 10.488701 10.430799 -0.057902 1.005284 + 8 10.994216 10.893260 -0.100956 1.008257 + 9 11.086038 10.946586 -0.139452 1.012039 + 10 11.134157 11.038172 -0.095985 1.007657 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@G0W0 correlation energy (singlet) = -0.4798683718 + Tr@BSE@G0W0 correlation energy (triplet) = -0.1117082672 + Tr@BSE@G0W0 correlation energy = -0.5915766390 + Tr@BSE@G0W0 total energy = -150.0857708726 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 2161.089 seconds + + Total CPU time for QuAcK = 2265.497 seconds + diff --git a/Data/butadiene_aVDZ.out b/Data/butadiene_aVDZ.out new file mode 100644 index 0000000..df68fda --- /dev/null +++ b/Data/butadiene_aVDZ.out @@ -0,0 +1,6295 @@ + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 10 + ---------------------- + + ---------------------- +Number of spin-up electron 15 +Number of spin-down electron 15 + Total number of electron 30 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 6.0000000000 + Atom coordinates: 1.1465624400 0.0000000000 0.7546882000 + Atom n. 2 + Z = 6.0000000000 + Atom coordinates: -1.1465624400 0.0000000000 -0.7546882000 + Atom n. 3 + Z = 6.0000000000 + Atom coordinates: 3.4813264700 0.0000000000 -0.2248280500 + Atom n. 4 + Z = 6.0000000000 + Atom coordinates: -3.4813264700 0.0000000000 0.2248280500 + Atom n. 5 + Z = 1.0000000000 + Atom coordinates: 0.9077097800 0.0000000000 2.7888392500 + Atom n. 6 + Z = 1.0000000000 + Atom coordinates: -0.9077097800 0.0000000000 -2.7888392500 + Atom n. 7 + Z = 1.0000000000 + Atom coordinates: 3.7752581400 0.0000000000 -2.2489547000 + Atom n. 8 + Z = 1.0000000000 + Atom coordinates: -3.7752581400 0.0000000000 2.2489547000 + Atom n. 9 + Z = 1.0000000000 + Atom coordinates: 5.1366496700 0.0000000000 0.9686189000 + Atom n. 10 + Z = 1.0000000000 + Atom coordinates: -5.1366496700 0.0000000000 -0.9686189000 + + ------------------ + Nuclear repulsion energy = 103.8878101913 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 9 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 0.0006920000 + 1000.0000000000 0.0053290000 + 228.0000000000 0.0270770000 + 64.7100000000 0.1017180000 + 21.0600000000 0.2747400000 + 7.4950000000 0.4485640000 + 2.7970000000 0.2850740000 + 0.5215000000 0.0152040000 + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 -0.0001460000 + 1000.0000000000 -0.0011540000 + 228.0000000000 -0.0057250000 + 64.7100000000 -0.0233120000 + 21.0600000000 -0.0639550000 + 7.4950000000 -0.1499810000 + 2.7970000000 -0.1272620000 + 0.5215000000 0.5445290000 + s-type shell with K = 1 + Exponents Contraction + 0.1596000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0469000000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 9.4390000000 0.0381090000 + 2.0020000000 0.2094800000 + 0.5456000000 0.5085570000 + p-type shell with K = 1 + Exponents Contraction + 0.1517000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0404100000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.5500000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1510000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 9 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 0.0006920000 + 1000.0000000000 0.0053290000 + 228.0000000000 0.0270770000 + 64.7100000000 0.1017180000 + 21.0600000000 0.2747400000 + 7.4950000000 0.4485640000 + 2.7970000000 0.2850740000 + 0.5215000000 0.0152040000 + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 -0.0001460000 + 1000.0000000000 -0.0011540000 + 228.0000000000 -0.0057250000 + 64.7100000000 -0.0233120000 + 21.0600000000 -0.0639550000 + 7.4950000000 -0.1499810000 + 2.7970000000 -0.1272620000 + 0.5215000000 0.5445290000 + s-type shell with K = 1 + Exponents Contraction + 0.1596000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0469000000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 9.4390000000 0.0381090000 + 2.0020000000 0.2094800000 + 0.5456000000 0.5085570000 + p-type shell with K = 1 + Exponents Contraction + 0.1517000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0404100000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.5500000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1510000000 1.0000000000 + ------------------ + Atom n. 3 + number of shells 9 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 0.0006920000 + 1000.0000000000 0.0053290000 + 228.0000000000 0.0270770000 + 64.7100000000 0.1017180000 + 21.0600000000 0.2747400000 + 7.4950000000 0.4485640000 + 2.7970000000 0.2850740000 + 0.5215000000 0.0152040000 + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 -0.0001460000 + 1000.0000000000 -0.0011540000 + 228.0000000000 -0.0057250000 + 64.7100000000 -0.0233120000 + 21.0600000000 -0.0639550000 + 7.4950000000 -0.1499810000 + 2.7970000000 -0.1272620000 + 0.5215000000 0.5445290000 + s-type shell with K = 1 + Exponents Contraction + 0.1596000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0469000000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 9.4390000000 0.0381090000 + 2.0020000000 0.2094800000 + 0.5456000000 0.5085570000 + p-type shell with K = 1 + Exponents Contraction + 0.1517000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0404100000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.5500000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1510000000 1.0000000000 + ------------------ + Atom n. 4 + number of shells 9 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 0.0006920000 + 1000.0000000000 0.0053290000 + 228.0000000000 0.0270770000 + 64.7100000000 0.1017180000 + 21.0600000000 0.2747400000 + 7.4950000000 0.4485640000 + 2.7970000000 0.2850740000 + 0.5215000000 0.0152040000 + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 -0.0001460000 + 1000.0000000000 -0.0011540000 + 228.0000000000 -0.0057250000 + 64.7100000000 -0.0233120000 + 21.0600000000 -0.0639550000 + 7.4950000000 -0.1499810000 + 2.7970000000 -0.1272620000 + 0.5215000000 0.5445290000 + s-type shell with K = 1 + Exponents Contraction + 0.1596000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0469000000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 9.4390000000 0.0381090000 + 2.0020000000 0.2094800000 + 0.5456000000 0.5085570000 + p-type shell with K = 1 + Exponents Contraction + 0.1517000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0404100000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.5500000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1510000000 1.0000000000 + ------------------ + Atom n. 5 + number of shells 5 + ------------------ + s-type shell with K = 3 + Exponents Contraction + 13.0100000000 0.0196850000 + 1.9620000000 0.1379770000 + 0.4446000000 0.4781480000 + s-type shell with K = 1 + Exponents Contraction + 0.1220000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0297400000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.7270000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1410000000 1.0000000000 + ------------------ + Atom n. 6 + number of shells 5 + ------------------ + s-type shell with K = 3 + Exponents Contraction + 13.0100000000 0.0196850000 + 1.9620000000 0.1379770000 + 0.4446000000 0.4781480000 + s-type shell with K = 1 + Exponents Contraction + 0.1220000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0297400000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.7270000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1410000000 1.0000000000 + ------------------ + Atom n. 7 + number of shells 5 + ------------------ + s-type shell with K = 3 + Exponents Contraction + 13.0100000000 0.0196850000 + 1.9620000000 0.1379770000 + 0.4446000000 0.4781480000 + s-type shell with K = 1 + Exponents Contraction + 0.1220000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0297400000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.7270000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1410000000 1.0000000000 + ------------------ + Atom n. 8 + number of shells 5 + ------------------ + s-type shell with K = 3 + Exponents Contraction + 13.0100000000 0.0196850000 + 1.9620000000 0.1379770000 + 0.4446000000 0.4781480000 + s-type shell with K = 1 + Exponents Contraction + 0.1220000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0297400000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.7270000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1410000000 1.0000000000 + ------------------ + Atom n. 9 + number of shells 5 + ------------------ + s-type shell with K = 3 + Exponents Contraction + 13.0100000000 0.0196850000 + 1.9620000000 0.1379770000 + 0.4446000000 0.4781480000 + s-type shell with K = 1 + Exponents Contraction + 0.1220000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0297400000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.7270000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1410000000 1.0000000000 + ------------------ + Atom n. 10 + number of shells 5 + ------------------ + s-type shell with K = 3 + Exponents Contraction + 13.0100000000 0.0196850000 + 1.9620000000 0.1379770000 + 0.4446000000 0.4781480000 + s-type shell with K = 1 + Exponents Contraction + 0.1220000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0297400000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.7270000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1410000000 1.0000000000 + ------------------ + Number of shells 66 + ------------------ + + ------------------ + Number of basis functions 154 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 6 C 0.606735 0.000000 0.399364 + 2 6 C -0.606735 0.000000 -0.399364 + 3 6 C 1.842239 0.000000 -0.118974 + 4 6 C -1.842239 0.000000 0.118974 + 5 1 H 0.480339 0.000000 1.475790 + 6 1 H -0.480339 0.000000 -1.475790 + 7 1 H 1.997781 0.000000 -1.190096 + 8 1 H -1.997781 0.000000 1.190096 + 9 1 H 2.718198 0.000000 0.512571 + 10 1 H -2.718198 0.000000 -0.512571 +----------------------------------------------------------------------- + + +Nuclear repulsion : +103.887802666 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-4 S 1.1466 0.0000 0.7547 6.66500000e+03 6.92000000e-04 + 1.00000000e+03 5.32900000e-03 + 2.28000000e+02 2.70770000e-02 + 6.47100000e+01 1.01718000e-01 + 2.10600000e+01 2.74740000e-01 + 7.49500000e+00 4.48564000e-01 + 2.79700000e+00 2.85074000e-01 + 5.21500000e-01 1.52040000e-02 + + 6.66500000e+03 -1.46000000e-04 + 1.00000000e+03 -1.15400000e-03 + 2.28000000e+02 -5.72500000e-03 + 6.47100000e+01 -2.33120000e-02 + 2.10600000e+01 -6.39550000e-02 + 7.49500000e+00 -1.49981000e-01 + 2.79700000e+00 -1.27262000e-01 + 5.21500000e-01 5.44529000e-01 + + 1.59600000e-01 1.00000000e+00 + + 4.69000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 5-13 P 1.1466 0.0000 0.7547 9.43900000e+00 3.81090000e-02 + 2.00200000e+00 2.09480000e-01 + 5.45600000e-01 5.08557000e-01 + + 1.51700000e-01 1.00000000e+00 + + 4.04100000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 14-25 D 1.1466 0.0000 0.7547 5.50000000e-01 1.00000000e+00 + + 1.51000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 26-29 S -1.1466 0.0000 -0.7547 6.66500000e+03 6.92000000e-04 + 1.00000000e+03 5.32900000e-03 + 2.28000000e+02 2.70770000e-02 + 6.47100000e+01 1.01718000e-01 + 2.10600000e+01 2.74740000e-01 + 7.49500000e+00 4.48564000e-01 + 2.79700000e+00 2.85074000e-01 + 5.21500000e-01 1.52040000e-02 + + 6.66500000e+03 -1.46000000e-04 + 1.00000000e+03 -1.15400000e-03 + 2.28000000e+02 -5.72500000e-03 + 6.47100000e+01 -2.33120000e-02 + 2.10600000e+01 -6.39550000e-02 + 7.49500000e+00 -1.49981000e-01 + 2.79700000e+00 -1.27262000e-01 + 5.21500000e-01 5.44529000e-01 + + 1.59600000e-01 1.00000000e+00 + + 4.69000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 30-38 P -1.1466 0.0000 -0.7547 9.43900000e+00 3.81090000e-02 + 2.00200000e+00 2.09480000e-01 + 5.45600000e-01 5.08557000e-01 + + 1.51700000e-01 1.00000000e+00 + + 4.04100000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 39-50 D -1.1466 0.0000 -0.7547 5.50000000e-01 1.00000000e+00 + + 1.51000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 51-54 S 3.4813 0.0000 -0.2248 6.66500000e+03 6.92000000e-04 + 1.00000000e+03 5.32900000e-03 + 2.28000000e+02 2.70770000e-02 + 6.47100000e+01 1.01718000e-01 + 2.10600000e+01 2.74740000e-01 + 7.49500000e+00 4.48564000e-01 + 2.79700000e+00 2.85074000e-01 + 5.21500000e-01 1.52040000e-02 + + 6.66500000e+03 -1.46000000e-04 + 1.00000000e+03 -1.15400000e-03 + 2.28000000e+02 -5.72500000e-03 + 6.47100000e+01 -2.33120000e-02 + 2.10600000e+01 -6.39550000e-02 + 7.49500000e+00 -1.49981000e-01 + 2.79700000e+00 -1.27262000e-01 + 5.21500000e-01 5.44529000e-01 + + 1.59600000e-01 1.00000000e+00 + + 4.69000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 55-63 P 3.4813 0.0000 -0.2248 9.43900000e+00 3.81090000e-02 + 2.00200000e+00 2.09480000e-01 + 5.45600000e-01 5.08557000e-01 + + 1.51700000e-01 1.00000000e+00 + + 4.04100000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 64-75 D 3.4813 0.0000 -0.2248 5.50000000e-01 1.00000000e+00 + + 1.51000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 76-79 S -3.4813 0.0000 0.2248 6.66500000e+03 6.92000000e-04 + 1.00000000e+03 5.32900000e-03 + 2.28000000e+02 2.70770000e-02 + 6.47100000e+01 1.01718000e-01 + 2.10600000e+01 2.74740000e-01 + 7.49500000e+00 4.48564000e-01 + 2.79700000e+00 2.85074000e-01 + 5.21500000e-01 1.52040000e-02 + + 6.66500000e+03 -1.46000000e-04 + 1.00000000e+03 -1.15400000e-03 + 2.28000000e+02 -5.72500000e-03 + 6.47100000e+01 -2.33120000e-02 + 2.10600000e+01 -6.39550000e-02 + 7.49500000e+00 -1.49981000e-01 + 2.79700000e+00 -1.27262000e-01 + 5.21500000e-01 5.44529000e-01 + + 1.59600000e-01 1.00000000e+00 + + 4.69000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 80-88 P -3.4813 0.0000 0.2248 9.43900000e+00 3.81090000e-02 + 2.00200000e+00 2.09480000e-01 + 5.45600000e-01 5.08557000e-01 + + 1.51700000e-01 1.00000000e+00 + + 4.04100000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 89-100D -3.4813 0.0000 0.2248 5.50000000e-01 1.00000000e+00 + + 1.51000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +101-103S 0.9077 0.0000 2.7888 1.30100000e+01 1.96850000e-02 + 1.96200000e+00 1.37977000e-01 + 4.44600000e-01 4.78148000e-01 + + 1.22000000e-01 1.00000000e+00 + + 2.97400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- +104-109P 0.9077 0.0000 2.7888 7.27000000e-01 1.00000000e+00 + + 1.41000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +110-112S -0.9077 0.0000 -2.7888 1.30100000e+01 1.96850000e-02 + 1.96200000e+00 1.37977000e-01 + 4.44600000e-01 4.78148000e-01 + + 1.22000000e-01 1.00000000e+00 + + 2.97400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- +113-118P -0.9077 0.0000 -2.7888 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computed in 0.180871 seconds +1 +2 +3 +4 +7 +10 +13 +19 +25 +26 +27 +28 +29 +32 +35 +38 +44 +50 +51 +52 +53 +54 +57 +60 +63 +69 +75 +76 +77 +78 +79 +82 +85 +88 +94 +100 +101 +102 +103 +106 +109 +110 +111 +112 +115 +118 +119 +120 +121 +124 +127 +128 +129 +130 +133 +136 +137 +138 +139 +142 +145 +146 +147 +148 +151 +Computed ERIs in 84.624494 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 47.972 seconds + + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 1 | -88.9183376749 | 0.705733 | 0.011456 | + | 2 | -189.3782429817 | 0.786360 | 0.096072 | + | 3 | -153.2065319599 | 0.439665 | 0.223967 | + | 4 | -154.4045535219 | 0.279757 | 0.252930 | + | 5 | -154.1925050919 | 0.286113 | 0.249620 | + | 6 | -158.8432714107 | 0.287529 | 0.383318 | + | 7 | -154.5475452407 | 0.025190 | 0.354386 | + | 8 | -154.9164538759 | 0.004711 | 0.360623 | + | 9 | -154.9457060758 | 0.000962 | 0.360696 | + | 10 | -154.9424120979 | 0.000233 | 0.360863 | + | 11 | -154.9410121266 | 0.000045 | 0.360927 | + | 12 | -154.9405716529 | 0.000012 | 0.360920 | + | 13 | -154.9407031928 | 0.000005 | 0.360923 | + | 14 | -154.9406778504 | 0.000002 | 0.360922 | + | 15 | -154.9406735579 | 0.000001 | 0.360921 | + | 16 | -154.9406777830 | 0.000000 | 0.360921 | + | 17 | -154.9406756752 | 0.000000 | 0.360921 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -413.0399347801 + Kinetic energy = 154.6741249927 + Potential energy = -567.7140597728 + ----------------------------------------- + Two-electron energy = 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1.59001593 + 105 1.59593341 + 106 1.63246934 + 107 1.68492804 + 108 1.68718136 + 109 1.72146534 + 110 1.72868677 + 111 1.76860272 + 112 1.77484567 + 113 1.79370061 + 114 1.81944941 + 115 1.84370871 + 116 1.86799020 + 117 1.94013626 + 118 1.95519625 + 119 2.00679568 + 120 2.01238563 + 121 2.04537417 + 122 2.07936134 + 123 2.08734293 + 124 2.13925636 + 125 2.14871996 + 126 2.16232174 + 127 2.16534052 + 128 2.22735144 + 129 2.23568623 + 130 2.29622625 + 131 2.30171187 + 132 2.32334841 + 133 2.34469804 + 134 2.45633553 + 135 2.51660843 + 136 2.51973830 + 137 2.53496507 + 138 2.55142645 + 139 2.70793564 + 140 2.71512259 + 141 2.77881154 + 142 2.79150128 + 143 2.84180187 + 144 2.86886667 + 145 2.91489811 + 146 2.99693743 + 147 3.24005489 + 148 3.41002108 + 149 3.59222606 + 150 3.64892457 + 151 5.33022256 + 152 5.62416603 + 153 5.72596938 + 154 6.07633171 + + Total CPU time for RHF = 11.341 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 296.259 seconds + + + ************************************************ + | One-shot G0W0 calculation | + ************************************************ + + + + + + *** Quasiparticle energies obtained by linearization *** + + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.361759 | 9.843952 | + | 2 | 0.366037 | 9.960365 | + | 3 | 0.369004 | 10.041104 | + | 4 | 0.386444 | 10.515682 | + | 5 | 0.390643 | 10.629950 | + | 6 | 0.409717 | 11.148964 | + | 7 | 0.428265 | 11.653682 | + | 8 | 0.439864 | 11.969297 | + | 9 | 0.451828 | 12.294873 | + | 10 | 0.461342 | 12.553748 | + | 11 | 0.472802 | 12.865589 | + | 12 | 0.478907 | 13.031737 | + | 13 | 0.483429 | 13.154762 | + | 14 | 0.484520 | 13.184454 | + | 15 | 0.487065 | 13.253719 | + | 16 | 0.488824 | 13.301578 | + | 17 | 0.490513 | 13.347532 | + | 18 | 0.490964 | 13.359817 | + | 19 | 0.500320 | 13.614408 | + | 20 | 0.507909 | 13.820912 | + | 21 | 0.512149 | 13.936285 | + | 22 | 0.515633 | 14.031085 | + | 23 | 0.530910 | 14.446784 | + | 24 | 0.531342 | 14.458547 | + | 25 | 0.535163 | 14.562517 | + | 26 | 0.539148 | 14.670962 | + | 27 | 0.540283 | 14.701853 | + | 28 | 0.543127 | 14.779233 | + | 29 | 0.547245 | 14.891291 | + | 30 | 0.547985 | 14.911426 | + | 31 | 0.560421 | 15.249825 | + | 32 | 0.564293 | 15.355206 | + ------------------------------------------------------------- + + ------------------------------------------------------------------------------- + One-shot G0W0 calculation + ------------------------------------------------------------------------------- + | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | + ------------------------------------------------------------------------------- + | 1 | -306.063356 | 11.301485 | 0.821836 | -296.775384 | + | 2 | -306.040458 | 11.297208 | 0.821953 | -296.754680 | + | 3 | -305.800701 | 11.353640 | 0.808976 | -296.615875 | + | 4 | -305.800520 | 11.353481 | 0.809002 | -296.615528 | + | 5 | -29.819678 | 3.977457 | 0.512888 | -27.779689 | + | 6 | -27.298417 | 3.436186 | 0.683321 | -24.950401 | + | 7 | -22.588812 | 2.232818 | 0.868363 | -20.649917 | + | 8 | -20.607270 | 1.635529 | 0.893847 | -19.145357 | + | 9 | -17.575327 | 1.246813 | 0.908440 | -16.442671 | + | 10 | -17.348349 | 1.190690 | 0.907139 | -16.268228 | + | 11 | -15.189787 | 1.039562 | 0.920919 | -14.232435 | + | 12 | -14.863348 | 0.770810 | 0.922064 | -14.152612 | + | 13 | -13.507089 | 0.653880 | 0.928291 | -12.900098 | + | 14 | -12.094809 | 0.341961 | 0.916129 | -11.781529 | + | 15 | -8.789367 | -0.238451 | 0.932509 | -9.011725 | + | 16 | 1.031801 | -0.162007 | 0.993404 | 0.870863 | + | 17 | 1.153997 | -0.122233 | 0.994817 | 1.032398 | + | 18 | 1.244260 | -0.138176 | 0.994671 | 1.106820 | + | 19 | 1.721775 | -0.088423 | 0.996260 | 1.633683 | + | 20 | 1.833846 | -0.106237 | 0.995735 | 1.728062 | + | 21 | 2.308651 | -0.741264 | 0.964354 | 1.593811 | + | 22 | 2.356580 | -0.065564 | 0.997297 | 2.291193 | + | 23 | 3.038787 | -0.355036 | 0.985777 | 2.688800 | + | 24 | 3.492070 | -0.180607 | 0.992916 | 3.312742 | + | 25 | 3.530862 | -0.646739 | 0.971259 | 2.902710 | + | 26 | 3.705374 | -0.238754 | 0.990777 | 3.468822 | + | 27 | 4.017523 | -0.326100 | 0.987307 | 3.695562 | + | 28 | 4.024148 | -0.306003 | 0.987548 | 3.721956 | + | 29 | 4.480541 | -0.356850 | 0.986936 | 4.128353 | + | 30 | 4.540879 | -0.387676 | 0.985584 | 4.158792 | + | 31 | 4.737720 | -0.321542 | 0.986667 | 4.420465 | + | 32 | 5.210132 | -0.326941 | 0.987131 | 4.887399 | + | 33 | 5.340358 | -0.566208 | 0.975755 | 4.787878 | + | 34 | 5.618093 | -0.219546 | 0.991323 | 5.400452 | + | 35 | 5.888232 | -0.319743 | 0.987323 | 5.572542 | + | 36 | 6.755192 | -0.480598 | 0.979538 | 6.284428 | + | 37 | 6.914872 | -0.467690 | 0.981394 | 6.455884 | + | 38 | 7.022251 | -1.434353 | 0.941880 | 5.671264 | + | 39 | 7.989304 | -0.419137 | 0.983850 | 7.576936 | + | 40 | 8.436659 | -0.649160 | 0.975650 | 7.803307 | + | 41 | 8.860562 | -0.838450 | 0.969849 | 8.047392 | + | 42 | 9.203271 | -0.743570 | 0.970329 | 8.481763 | + | 43 | 9.441643 | -0.973294 | 0.966002 | 8.501439 | + | 44 | 9.704212 | -0.752083 | 0.968726 | 8.975649 | + | 45 | 10.462176 | -0.951323 | 0.965393 | 9.543776 | + | 46 | 10.565698 | -0.787103 | 0.964314 | 9.806684 | + | 47 | 10.892383 | -0.704834 | 0.972423 | 10.206986 | + | 48 | 11.286367 | -0.812972 | 0.968892 | 10.498684 | + | 49 | 11.771334 | -0.876444 | 0.963540 | 10.926845 | + | 50 | 12.148087 | -0.753450 | 0.969372 | 11.417713 | + | 51 | 12.148660 | -0.788464 | 0.968292 | 11.385197 | + | 52 | 12.292416 | -0.855569 | 0.955499 | 11.474921 | + | 53 | 12.708704 | -0.937633 | 0.960821 | 11.807808 | + | 54 | 13.998475 | -0.922477 | 0.952170 | 13.120120 | + | 55 | 14.030155 | -1.051726 | 0.900340 | 13.083243 | + | 56 | 14.153824 | -1.376554 | 0.896403 | 12.919877 | + | 57 | 14.169927 | -0.899447 | 0.905830 | 13.355181 | + | 58 | 15.103963 | -1.302282 | 0.930612 | 13.892045 | + | 59 | 15.341753 | -0.753877 | 0.938058 | 14.634573 | + | 60 | 15.706190 | -1.004204 | 0.916948 | 14.785387 | + | 61 | 15.978240 | -0.873414 | 0.899179 | 15.192885 | + | 62 | 16.088733 | -1.059898 | 0.890852 | 15.144520 | + | 63 | 16.865891 | -1.355199 | 0.732923 | 15.872634 | + | 64 | 17.041412 | -0.937660 | 0.825971 | 16.266933 | + | 65 | 17.128794 | -0.936433 | 0.911597 | 16.275144 | + | 66 | 17.278230 | -0.860591 | 0.878414 | 16.522275 | + | 67 | 17.363923 | -1.180500 | 0.825702 | 16.389182 | + | 68 | 18.229952 | -1.870545 | 0.848007 | 16.643716 | + | 69 | 18.522744 | -1.082238 | 0.599765 | 17.873656 | + | 70 | 18.703006 | -1.051464 | 0.602377 | 18.069628 | + | 71 | 18.708688 | -1.079396 | 0.846057 | 17.795458 | + | 72 | 18.723874 | -1.113589 | 0.749990 | 17.888694 | + | 73 | 19.258321 | -1.256554 | 0.822490 | 18.224819 | + | 74 | 19.470672 | -1.529437 | 0.726358 | 18.359753 | + | 75 | 19.891059 | -1.063731 | 0.746282 | 19.097215 | + | 76 | 20.986870 | -1.533390 | 0.740318 | 19.851673 | + | 77 | 22.464415 | -1.736663 | 0.678457 | 21.286164 | + | 78 | 22.506261 | -1.849421 | 0.589427 | 21.416163 | + | 79 | 22.624809 | -1.801753 | 0.468816 | 21.780118 | + | 80 | 22.685926 | -1.182946 | 0.689566 | 21.870207 | + | 81 | 23.347151 | -1.833383 | 0.649070 | 22.157157 | + | 82 | 23.750508 | -2.035982 | 0.549626 | 22.631479 | + | 83 | 24.009857 | -1.555397 | 0.496114 | 23.238204 | + | 84 | 24.319206 | -1.487018 | 0.668939 | 23.324482 | + | 85 | 24.589602 | -1.681699 | 0.609217 | 23.565082 | + | 86 | 24.841029 | -1.501901 | 0.625330 | 23.901846 | + | 87 | 25.826077 | -1.702397 | 0.577812 | 24.842411 | + | 88 | 25.954472 | -1.789096 | 0.317750 | 25.385986 | + | 89 | 26.141801 | -2.032781 | 0.562840 | 24.997670 | + | 90 | 27.268556 | -1.814230 | 0.417308 | 26.511463 | + | 91 | 27.982517 | -1.570592 | 0.503237 | 27.192138 | + | 92 | 28.793641 | -2.808280 | 0.439434 | 27.559588 | + | 93 | 29.084018 | -2.442322 | 0.399075 | 28.109349 | + | 94 | 32.912374 | -2.799950 | 0.312192 | 32.038252 | + | 95 | 34.742246 | -2.392407 | 0.273440 | 34.088065 | + | 96 | 35.106816 | -2.457859 | 0.332484 | 34.289617 | + | 97 | 35.589437 | -2.713794 | 0.262654 | 34.876649 | + | 98 | 36.249137 | -2.753272 | 0.308760 | 35.399035 | + | 99 | 39.214304 | -2.853685 | 0.268230 | 38.448860 | + | 100 | 39.763208 | -2.459443 | 0.232515 | 39.191351 | + | 101 | 40.232776 | -2.443063 | 0.227837 | 39.676156 | + | 102 | 41.910674 | -1.934177 | 0.224386 | 41.476672 | + | 103 | 42.220944 | -2.546947 | 0.161334 | 41.810036 | + | 104 | 43.266537 | -2.135085 | 0.196043 | 42.847969 | + | 105 | 43.427560 | -2.206327 | 0.215970 | 42.951060 | + | 106 | 44.421754 | -2.073416 | 0.170774 | 44.067667 | + | 107 | 45.849227 | -2.302000 | 0.177912 | 45.439673 | + | 108 | 45.910543 | -2.544749 | 0.170125 | 45.477617 | + | 109 | 46.843458 | -2.061228 | 0.196005 | 46.439446 | + | 110 | 47.039963 | -2.178425 | 0.188799 | 46.628679 | + | 111 | 48.126131 | -2.480777 | 0.173392 | 47.695985 | + | 112 | 48.296011 | -2.071914 | 0.163700 | 47.956838 | + | 113 | 48.809080 | -2.248352 | 0.189385 | 48.383275 | + | 114 | 49.509740 | -2.605669 | 0.163334 | 49.084147 | + | 115 | 50.169869 | -2.210443 | 0.158560 | 49.819381 | + | 116 | 50.830602 | -2.107766 | 0.125861 | 50.565316 | + | 117 | 52.793797 | -2.806149 | 0.126941 | 52.437582 | + | 118 | 53.203600 | -2.783480 | 0.116810 | 52.878462 | + | 119 | 54.607692 | -2.500463 | 0.133438 | 54.274034 | + | 120 | 54.759802 | -2.982675 | 0.101533 | 54.456962 | + | 121 | 55.657466 | -2.728378 | 0.137685 | 55.281809 | + | 122 | 56.582304 | -2.626445 | 0.130659 | 56.239135 | + | 123 | 56.799494 | -2.100136 | 0.128714 | 56.529178 | + | 124 | 58.212131 | -2.406260 | 0.143493 | 57.866850 | + | 125 | 58.469648 | -2.229566 | 0.165350 | 58.100990 | + | 126 | 58.839772 | -3.486523 | 0.099504 | 58.492847 | + | 127 | 58.921917 | -2.967396 | 0.114130 | 58.583248 | + | 128 | 60.609320 | -3.070682 | 0.129923 | 60.210367 | + | 129 | 60.836121 | -2.321827 | 0.141874 | 60.506714 | + | 130 | 62.483499 | -2.531292 | 0.148259 | 62.108213 | + | 131 | 62.632770 | -3.858316 | 0.103612 | 62.233004 | + | 132 | 63.221530 | -2.289428 | 0.111012 | 62.967376 | + | 133 | 63.802484 | -2.887260 | 0.120571 | 63.454365 | + | 134 | 66.840294 | -2.737467 | 0.081922 | 66.616036 | + | 135 | 68.480404 | -3.282156 | 0.116266 | 68.098800 | + | 136 | 68.565571 | -2.923520 | 0.108935 | 68.247098 | + | 137 | 68.979913 | -2.549533 | 0.133642 | 68.639187 | + | 138 | 69.427850 | -3.386189 | 0.088933 | 69.126707 | + | 139 | 73.686682 | -3.131690 | 0.063854 | 73.486710 | + | 140 | 73.882249 | -3.149616 | 0.095300 | 73.582090 | + | 141 | 75.615314 | -2.966204 | 0.087430 | 75.355978 | + | 142 | 75.960619 | -2.992475 | 0.084697 | 75.707165 | + | 143 | 77.329368 | -3.460099 | 0.089653 | 77.019160 | + | 144 | 78.065838 | -3.222541 | 0.090789 | 77.773267 | + | 145 | 79.318418 | -3.798834 | 0.066878 | 79.064358 | + | 146 | 81.550821 | -2.948557 | 0.069838 | 81.344900 | + | 147 | 88.166384 | -3.021924 | 0.057704 | 87.992006 | + | 148 | 92.791400 | -3.144323 | 0.057692 | 92.609999 | + | 149 | 97.749450 | -3.547922 | 0.044466 | 97.591689 | + | 150 | 99.292295 | -2.577349 | 0.060395 | 99.136636 | + | 151 | 145.042744 | -1.080803 | 0.160714 | 144.869043 | + | 152 | 153.041353 | -0.728918 | 0.190318 | 152.902627 | + | 153 | 155.811563 | -1.965548 | 0.149308 | 155.518090 | + | 154 | 165.345408 | -1.632605 | 0.171987 | 165.064622 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -9.011725 + G0W0 LUMO energy (eV): 0.870863 + G0W0 HOMO-LUMO gap (eV): 9.882588 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.7157271107 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.7157271107 + Tr@RPA@G0W0 total energy = -155.6564027859 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.229750 | 6.251826 | + | 2 | 0.235020 | 6.395211 | + | 3 | 0.247505 | 6.734966 | + | 4 | 0.253019 | 6.884998 | + | 5 | 0.275412 | 7.494339 | + | 6 | 0.280142 | 7.623041 | + | 7 | 0.281089 | 7.648816 | + | 8 | 0.284154 | 7.732222 | + | 9 | 0.309950 | 8.434164 | + | 10 | 0.311612 | 8.479384 | + | 11 | 0.318346 | 8.662640 | + | 12 | 0.318953 | 8.679166 | + | 13 | 0.320860 | 8.731051 | + | 14 | 0.325910 | 8.868453 | + | 15 | 0.338052 | 9.198866 | + | 16 | 0.339996 | 9.251758 | + | 17 | 0.340267 | 9.259147 | + | 18 | 0.347412 | 9.453571 | + | 19 | 0.348617 | 9.486346 | + | 20 | 0.356623 | 9.704213 | + | 21 | 0.359394 | 9.779603 | + | 22 | 0.360686 | 9.814763 | + | 23 | 0.360890 | 9.820318 | + | 24 | 0.364840 | 9.927792 | + | 25 | 0.368214 | 10.019603 | + | 26 | 0.375570 | 10.219778 | + | 27 | 0.376296 | 10.239541 | + | 28 | 0.379855 | 10.336376 | + | 29 | 0.380328 | 10.349240 | + | 30 | 0.385427 | 10.487994 | + | 31 | 0.385722 | 10.496024 | + | 32 | 0.387159 | 10.535144 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 6.251826 eV + -------------------------------- + 15 -> 21 = 0.694662 + 15 -> 33 = 0.106934 + + -------------------------------- + Excitation n. 2: 6.395211 eV + -------------------------------- + 15 -> 16 = -0.663557 + 15 -> 20 = 0.093552 + 15 -> 29 = -0.144716 + 15 -> 31 = 0.120752 + + -------------------------------- + Excitation n. 3: 6.734966 eV + -------------------------------- + 15 -> 17 = -0.116358 + 15 -> 18 = 0.653184 + 15 -> 24 = -0.080057 + 15 -> 30 = 0.203611 + + -------------------------------- + Excitation n. 4: 6.884998 eV + -------------------------------- + 14 -> 16 = -0.101287 + 15 -> 17 = -0.644557 + 15 -> 18 = -0.124407 + 15 -> 27 = -0.224421 + + -------------------------------- + Excitation n. 5: 7.494339 eV + -------------------------------- + 15 -> 23 = -0.671231 + 15 -> 38 = -0.201874 + + -------------------------------- + Excitation n. 6: 7.623041 eV + -------------------------------- + 15 -> 16 = -0.119130 + 15 -> 19 = -0.082583 + 15 -> 20 = -0.647766 + 15 -> 29 = 0.156822 + 15 -> 31 = 0.082307 + 15 -> 37 = -0.085835 + + -------------------------------- + Excitation n. 7: 7.648816 eV + -------------------------------- + 14 -> 18 = -0.075999 + 15 -> 19 = 0.659359 + 15 -> 20 = -0.093300 + 15 -> 32 = 0.182560 + + -------------------------------- + Excitation n. 8: 7.732222 eV + -------------------------------- + 15 -> 25 = 0.698684 + + -------------------------------- + Excitation n. 9: 8.434164 eV + -------------------------------- + 15 -> 19 = 0.086525 + 15 -> 26 = -0.652395 + 15 -> 29 = -0.102046 + 15 -> 31 = -0.166406 + 15 -> 37 = -0.114968 + + -------------------------------- + Excitation n. 10: 8.479384 eV + -------------------------------- + 14 -> 19 = -0.080346 + 15 -> 17 = -0.104309 + 15 -> 22 = 0.595193 + 15 -> 24 = 0.234769 + 15 -> 27 = 0.140721 + 15 -> 35 = -0.157979 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 9.882588 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 6.251826 6.134492 -0.117335 1.018740 + 2 6.395211 6.366378 -0.028833 1.003976 + 3 6.734966 6.707830 -0.027136 1.003496 + 4 6.884998 6.858320 -0.026679 1.003480 + 5 7.494339 7.432860 -0.061480 1.008716 + 6 7.623041 7.602533 -0.020508 1.002684 + 7 7.648816 7.627181 -0.021636 1.002875 + 8 7.732222 7.666335 -0.065887 1.010448 + 9 8.434164 8.394560 -0.039604 1.005336 + 10 8.479384 8.453447 -0.025937 1.003140 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.135188 | 3.678644 | + | 2 | 0.202573 | 5.512304 | + | 3 | 0.231236 | 6.292242 | + | 4 | 0.245929 | 6.692081 | + | 5 | 0.249321 | 6.784376 | + | 6 | 0.264028 | 7.184558 | + | 7 | 0.278384 | 7.575221 | + | 8 | 0.279901 | 7.616502 | + | 9 | 0.280823 | 7.641581 | + | 10 | 0.302213 | 8.223625 | + | 11 | 0.302700 | 8.236896 | + | 12 | 0.307123 | 8.357246 | + | 13 | 0.309291 | 8.416238 | + | 14 | 0.316863 | 8.622268 | + | 15 | 0.333304 | 9.069676 | + | 16 | 0.335960 | 9.141938 | + | 17 | 0.337140 | 9.174034 | + | 18 | 0.337610 | 9.186834 | + | 19 | 0.340324 | 9.260679 | + | 20 | 0.343859 | 9.356884 | + | 21 | 0.344118 | 9.363927 | + | 22 | 0.344610 | 9.377323 | + | 23 | 0.346937 | 9.440644 | + | 24 | 0.353207 | 9.611250 | + | 25 | 0.353652 | 9.623372 | + | 26 | 0.366427 | 9.970975 | + | 27 | 0.366904 | 9.983955 | + | 28 | 0.366972 | 9.985828 | + | 29 | 0.373254 | 10.156754 | + | 30 | 0.373661 | 10.167821 | + | 31 | 0.374760 | 10.197750 | + | 32 | 0.379842 | 10.336025 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 3.678644 eV + -------------------------------- + 14 -> 23 = -0.080266 + 14 -> 38 = -0.148131 + 15 -> 21 = -0.584815 + 15 -> 25 = -0.309062 + 15 -> 33 = -0.206538 + 15 <- 21 = -0.080141 + + -------------------------------- + Excitation n. 2: 5.512304 eV + -------------------------------- + 14 -> 21 = 0.430256 + 14 -> 25 = 0.215423 + 14 -> 33 = 0.164646 + 15 -> 23 = 0.320971 + 15 -> 38 = 0.365948 + + -------------------------------- + Excitation n. 3: 6.292242 eV + -------------------------------- + 14 -> 17 = 0.070839 + 15 -> 16 = 0.651666 + 15 -> 20 = -0.095342 + 15 -> 29 = 0.154504 + 15 -> 31 = -0.143176 + + -------------------------------- + Excitation n. 4: 6.692081 eV + -------------------------------- + 15 -> 17 = 0.154987 + 15 -> 18 = -0.638613 + 15 -> 24 = 0.085804 + 15 -> 30 = -0.211812 + + -------------------------------- + Excitation n. 5: 6.784376 eV + -------------------------------- + 14 -> 16 = -0.115091 + 15 -> 17 = -0.619746 + 15 -> 18 = -0.165308 + 15 -> 27 = -0.249339 + + -------------------------------- + Excitation n. 6: 7.184558 eV + -------------------------------- + 14 -> 28 = 0.089155 + 15 -> 21 = 0.320587 + 15 -> 25 = -0.619445 + + -------------------------------- + Excitation n. 7: 7.575221 eV + -------------------------------- + 14 -> 18 = 0.074731 + 15 -> 16 = 0.128862 + 15 -> 19 = 0.074087 + 15 -> 20 = 0.637655 + 15 -> 26 = 0.094234 + 15 -> 29 = -0.161486 + 15 -> 31 = -0.078003 + 15 -> 37 = 0.101516 + + -------------------------------- + Excitation n. 8: 7.616502 eV + -------------------------------- + 14 -> 18 = 0.081776 + 15 -> 19 = -0.650935 + 15 -> 20 = 0.089476 + 15 -> 26 = -0.094035 + 15 -> 32 = -0.191299 + + -------------------------------- + Excitation n. 9: 7.641581 eV + -------------------------------- + 14 -> 21 = -0.343348 + 14 -> 25 = -0.189365 + 14 -> 33 = -0.130916 + 15 -> 23 = 0.559563 + 15 -> 38 = 0.090333 + + -------------------------------- + Excitation n. 10: 8.223625 eV + -------------------------------- + 14 -> 36 = 0.074872 + 15 -> 19 = -0.123168 + 15 -> 26 = 0.621787 + 15 -> 29 = 0.092967 + 15 -> 31 = 0.201077 + 15 -> 37 = 0.128860 + 15 -> 48 = 0.073814 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 9.882588 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 3.678644 3.249421 -0.429224 1.031936 + 2 5.512304 5.007588 -0.504716 1.039661 + 3 6.292242 6.253122 -0.039120 1.004690 + 4 6.692081 6.658680 -0.033401 1.003936 + 5 6.784376 6.745884 -0.038492 1.004348 + 6 7.184558 7.119689 -0.064869 1.007474 + 7 7.575221 7.547544 -0.027677 1.003187 + 8 7.616502 7.589304 -0.027198 1.003329 + 9 7.641581 7.570218 -0.071363 1.006172 + 10 8.223625 8.164772 -0.058853 1.006423 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@G0W0 correlation energy (singlet) = -0.5658842075 + Tr@BSE@G0W0 correlation energy (triplet) = -0.1361898506 + Tr@BSE@G0W0 correlation energy = -0.7020740580 + Tr@BSE@G0W0 total energy = -155.6427497332 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 12370.767 seconds + + Total CPU time for QuAcK = 12730.884 seconds + diff --git a/Data/diacetylene_aVDZ.out b/Data/diacetylene_aVDZ.out new file mode 100644 index 0000000..fe47900 --- /dev/null +++ b/Data/diacetylene_aVDZ.out @@ -0,0 +1,4143 @@ + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 6 + ---------------------- + + ---------------------- +Number of spin-up electron 13 +Number of spin-down electron 13 + Total number of electron 26 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 6.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 1.2944770000 + Atom n. 2 + Z = 6.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 -1.2944770000 + Atom n. 3 + Z = 6.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 3.5844842900 + Atom n. 4 + Z = 6.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 -3.5844842900 + Atom n. 5 + Z = 1.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 5.5894300300 + Atom n. 6 + Z = 1.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 -5.5894300300 + + ------------------ + Nuclear repulsion energy = 77.0449436965 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 9 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 0.0006920000 + 1000.0000000000 0.0053290000 + 228.0000000000 0.0270770000 + 64.7100000000 0.1017180000 + 21.0600000000 0.2747400000 + 7.4950000000 0.4485640000 + 2.7970000000 0.2850740000 + 0.5215000000 0.0152040000 + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 -0.0001460000 + 1000.0000000000 -0.0011540000 + 228.0000000000 -0.0057250000 + 64.7100000000 -0.0233120000 + 21.0600000000 -0.0639550000 + 7.4950000000 -0.1499810000 + 2.7970000000 -0.1272620000 + 0.5215000000 0.5445290000 + s-type shell with K = 1 + Exponents Contraction + 0.1596000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0469000000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 9.4390000000 0.0381090000 + 2.0020000000 0.2094800000 + 0.5456000000 0.5085570000 + p-type shell with K = 1 + Exponents Contraction + 0.1517000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0404100000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.5500000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1510000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 9 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 0.0006920000 + 1000.0000000000 0.0053290000 + 228.0000000000 0.0270770000 + 64.7100000000 0.1017180000 + 21.0600000000 0.2747400000 + 7.4950000000 0.4485640000 + 2.7970000000 0.2850740000 + 0.5215000000 0.0152040000 + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 -0.0001460000 + 1000.0000000000 -0.0011540000 + 228.0000000000 -0.0057250000 + 64.7100000000 -0.0233120000 + 21.0600000000 -0.0639550000 + 7.4950000000 -0.1499810000 + 2.7970000000 -0.1272620000 + 0.5215000000 0.5445290000 + s-type shell with K = 1 + Exponents Contraction + 0.1596000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0469000000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 9.4390000000 0.0381090000 + 2.0020000000 0.2094800000 + 0.5456000000 0.5085570000 + p-type shell with K = 1 + Exponents Contraction + 0.1517000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0404100000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.5500000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1510000000 1.0000000000 + ------------------ + Atom n. 3 + number of shells 9 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 0.0006920000 + 1000.0000000000 0.0053290000 + 228.0000000000 0.0270770000 + 64.7100000000 0.1017180000 + 21.0600000000 0.2747400000 + 7.4950000000 0.4485640000 + 2.7970000000 0.2850740000 + 0.5215000000 0.0152040000 + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 -0.0001460000 + 1000.0000000000 -0.0011540000 + 228.0000000000 -0.0057250000 + 64.7100000000 -0.0233120000 + 21.0600000000 -0.0639550000 + 7.4950000000 -0.1499810000 + 2.7970000000 -0.1272620000 + 0.5215000000 0.5445290000 + s-type shell with K = 1 + Exponents Contraction + 0.1596000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0469000000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 9.4390000000 0.0381090000 + 2.0020000000 0.2094800000 + 0.5456000000 0.5085570000 + p-type shell with K = 1 + Exponents Contraction + 0.1517000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0404100000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.5500000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1510000000 1.0000000000 + ------------------ + Atom n. 4 + number of shells 9 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 0.0006920000 + 1000.0000000000 0.0053290000 + 228.0000000000 0.0270770000 + 64.7100000000 0.1017180000 + 21.0600000000 0.2747400000 + 7.4950000000 0.4485640000 + 2.7970000000 0.2850740000 + 0.5215000000 0.0152040000 + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 -0.0001460000 + 1000.0000000000 -0.0011540000 + 228.0000000000 -0.0057250000 + 64.7100000000 -0.0233120000 + 21.0600000000 -0.0639550000 + 7.4950000000 -0.1499810000 + 2.7970000000 -0.1272620000 + 0.5215000000 0.5445290000 + s-type shell with K = 1 + Exponents Contraction + 0.1596000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0469000000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 9.4390000000 0.0381090000 + 2.0020000000 0.2094800000 + 0.5456000000 0.5085570000 + p-type shell with K = 1 + Exponents Contraction + 0.1517000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0404100000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.5500000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1510000000 1.0000000000 + ------------------ + Atom n. 5 + number of shells 5 + ------------------ + s-type shell with K = 3 + Exponents Contraction + 13.0100000000 0.0196850000 + 1.9620000000 0.1379770000 + 0.4446000000 0.4781480000 + s-type shell with K = 1 + Exponents Contraction + 0.1220000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0297400000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.7270000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1410000000 1.0000000000 + ------------------ + Atom n. 6 + number of shells 5 + ------------------ + s-type shell with K = 3 + Exponents Contraction + 13.0100000000 0.0196850000 + 1.9620000000 0.1379770000 + 0.4446000000 0.4781480000 + s-type shell with K = 1 + Exponents Contraction + 0.1220000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0297400000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.7270000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1410000000 1.0000000000 + ------------------ + Number of shells 46 + ------------------ + + ------------------ + Number of basis functions 118 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 6 C 0.000000 0.000000 0.685008 + 2 6 C 0.000000 0.000000 -0.685008 + 3 6 C 0.000000 0.000000 1.896828 + 4 6 C 0.000000 0.000000 -1.896828 + 5 1 H 0.000000 0.000000 2.957799 + 6 1 H 0.000000 0.000000 -2.957799 +----------------------------------------------------------------------- + + +Nuclear repulsion : +77.0449381146 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-4 S 0.0000 0.0000 1.2945 6.66500000e+03 6.92000000e-04 + 1.00000000e+03 5.32900000e-03 + 2.28000000e+02 2.70770000e-02 + 6.47100000e+01 1.01718000e-01 + 2.10600000e+01 2.74740000e-01 + 7.49500000e+00 4.48564000e-01 + 2.79700000e+00 2.85074000e-01 + 5.21500000e-01 1.52040000e-02 + + 6.66500000e+03 -1.46000000e-04 + 1.00000000e+03 -1.15400000e-03 + 2.28000000e+02 -5.72500000e-03 + 6.47100000e+01 -2.33120000e-02 + 2.10600000e+01 -6.39550000e-02 + 7.49500000e+00 -1.49981000e-01 + 2.79700000e+00 -1.27262000e-01 + 5.21500000e-01 5.44529000e-01 + + 1.59600000e-01 1.00000000e+00 + + 4.69000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 5-13 P 0.0000 0.0000 1.2945 9.43900000e+00 3.81090000e-02 + 2.00200000e+00 2.09480000e-01 + 5.45600000e-01 5.08557000e-01 + + 1.51700000e-01 1.00000000e+00 + + 4.04100000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 14-25 D 0.0000 0.0000 1.2945 5.50000000e-01 1.00000000e+00 + + 1.51000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 26-29 S 0.0000 0.0000 -1.2945 6.66500000e+03 6.92000000e-04 + 1.00000000e+03 5.32900000e-03 + 2.28000000e+02 2.70770000e-02 + 6.47100000e+01 1.01718000e-01 + 2.10600000e+01 2.74740000e-01 + 7.49500000e+00 4.48564000e-01 + 2.79700000e+00 2.85074000e-01 + 5.21500000e-01 1.52040000e-02 + + 6.66500000e+03 -1.46000000e-04 + 1.00000000e+03 -1.15400000e-03 + 2.28000000e+02 -5.72500000e-03 + 6.47100000e+01 -2.33120000e-02 + 2.10600000e+01 -6.39550000e-02 + 7.49500000e+00 -1.49981000e-01 + 2.79700000e+00 -1.27262000e-01 + 5.21500000e-01 5.44529000e-01 + + 1.59600000e-01 1.00000000e+00 + + 4.69000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 30-38 P 0.0000 0.0000 -1.2945 9.43900000e+00 3.81090000e-02 + 2.00200000e+00 2.09480000e-01 + 5.45600000e-01 5.08557000e-01 + + 1.51700000e-01 1.00000000e+00 + + 4.04100000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 39-50 D 0.0000 0.0000 -1.2945 5.50000000e-01 1.00000000e+00 + + 1.51000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 51-54 S 0.0000 0.0000 3.5845 6.66500000e+03 6.92000000e-04 + 1.00000000e+03 5.32900000e-03 + 2.28000000e+02 2.70770000e-02 + 6.47100000e+01 1.01718000e-01 + 2.10600000e+01 2.74740000e-01 + 7.49500000e+00 4.48564000e-01 + 2.79700000e+00 2.85074000e-01 + 5.21500000e-01 1.52040000e-02 + + 6.66500000e+03 -1.46000000e-04 + 1.00000000e+03 -1.15400000e-03 + 2.28000000e+02 -5.72500000e-03 + 6.47100000e+01 -2.33120000e-02 + 2.10600000e+01 -6.39550000e-02 + 7.49500000e+00 -1.49981000e-01 + 2.79700000e+00 -1.27262000e-01 + 5.21500000e-01 5.44529000e-01 + + 1.59600000e-01 1.00000000e+00 + + 4.69000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 55-63 P 0.0000 0.0000 3.5845 9.43900000e+00 3.81090000e-02 + 2.00200000e+00 2.09480000e-01 + 5.45600000e-01 5.08557000e-01 + + 1.51700000e-01 1.00000000e+00 + + 4.04100000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 64-75 D 0.0000 0.0000 3.5845 5.50000000e-01 1.00000000e+00 + + 1.51000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 76-79 S 0.0000 0.0000 -3.5845 6.66500000e+03 6.92000000e-04 + 1.00000000e+03 5.32900000e-03 + 2.28000000e+02 2.70770000e-02 + 6.47100000e+01 1.01718000e-01 + 2.10600000e+01 2.74740000e-01 + 7.49500000e+00 4.48564000e-01 + 2.79700000e+00 2.85074000e-01 + 5.21500000e-01 1.52040000e-02 + + 6.66500000e+03 -1.46000000e-04 + 1.00000000e+03 -1.15400000e-03 + 2.28000000e+02 -5.72500000e-03 + 6.47100000e+01 -2.33120000e-02 + 2.10600000e+01 -6.39550000e-02 + 7.49500000e+00 -1.49981000e-01 + 2.79700000e+00 -1.27262000e-01 + 5.21500000e-01 5.44529000e-01 + + 1.59600000e-01 1.00000000e+00 + + 4.69000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 80-88 P 0.0000 0.0000 -3.5845 9.43900000e+00 3.81090000e-02 + 2.00200000e+00 2.09480000e-01 + 5.45600000e-01 5.08557000e-01 + + 1.51700000e-01 1.00000000e+00 + + 4.04100000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 89-100D 0.0000 0.0000 -3.5845 5.50000000e-01 1.00000000e+00 + + 1.51000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +101-103S 0.0000 0.0000 5.5894 1.30100000e+01 1.96850000e-02 + 1.96200000e+00 1.37977000e-01 + 4.44600000e-01 4.78148000e-01 + + 1.22000000e-01 1.00000000e+00 + + 2.97400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- +104-109P 0.0000 0.0000 5.5894 7.27000000e-01 1.00000000e+00 + + 1.41000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +110-112S 0.0000 0.0000 -5.5894 1.30100000e+01 1.96850000e-02 + 1.96200000e+00 1.37977000e-01 + 4.44600000e-01 4.78148000e-01 + + 1.22000000e-01 1.00000000e+00 + + 2.97400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- +113-118P 0.0000 0.0000 -5.5894 7.27000000e-01 1.00000000e+00 + + 1.41000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + +1052 significant shell pairs computed in 0.109164 seconds +1 +2 +3 +4 +7 +10 +13 +19 +25 +26 +27 +28 +29 +32 +35 +38 +44 +50 +51 +52 +53 +54 +57 +60 +63 +69 +75 +76 +77 +78 +79 +82 +85 +88 +94 +100 +101 +102 +103 +106 +109 +110 +111 +112 +115 +Computed ERIs in 27.823730 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 9.442 seconds + + Eigenvalue 1 is very small in Lowdin orthogonalization = 1.3508533088692473E-008 + Eigenvalue 2 is very small in Lowdin orthogonalization = 8.4439218254170106E-008 + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 1 | -114.1508046300 | 0.652762 | 0.007729 | + | 2 | -148.3238953076 | 1.237243 | 0.008382 | + | 3 | -138.4882155437 | 1.051508 | 0.025504 | + | 4 | -143.6912130181 | 1.002164 | 0.025425 | + | 5 | -142.2550944722 | 1.043884 | 0.025436 | + | 6 | -178.9387370015 | 1.042398 | 0.024524 | + | 7 | -139.7321122682 | 1.059586 | 0.306783 | + | 8 | -152.0337717491 | 0.199221 | 0.403267 | + | 9 | -152.2998759600 | 0.076045 | 0.417277 | + | 10 | -152.2189406116 | 0.043764 | 0.401925 | + | 11 | -152.4911631522 | 0.006036 | 0.401594 | + | 12 | -152.5202294503 | 0.001048 | 0.403989 | + | 13 | -152.5120919935 | 0.000509 | 0.404066 | + | 14 | -152.5128791002 | 0.000127 | 0.404031 | + | 15 | -152.5130720180 | 0.000046 | 0.404058 | + | 16 | -152.5129850897 | 0.000004 | 0.404062 | + | 17 | -152.5129741849 | 0.000003 | 0.404063 | + | 18 | -152.5129731352 | 0.000001 | 0.404063 | + | 19 | -152.5129730906 | 0.000000 | 0.404063 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -356.6361313865 + Kinetic energy = 152.1845370783 + Potential energy = -508.8206684648 + ----------------------------------------- + Two-electron energy = 127.0782145994 + Coulomb energy = 148.3599946525 + Exchange energy = -21.2817800531 + ----------------------------------------- + Electronic energy = -229.5579167871 + Nuclear repulsion = 77.0449436965 + Hartree-Fock energy = -152.5129730906 + ----------------------------------------- + HF HOMO energy (eV) = -10.072307 + HF LUMO energy (eV) = 0.922808 + HF HOMO-LUMO gap 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--------------------------------------- + MO energies + --------------------------------------- + 1 + 1 -11.27986560 + 2 -11.27872328 + 3 -11.27022010 + 4 -11.27017376 + 5 -1.09550981 + 6 -1.02422799 + 7 -0.85427423 + 8 -0.73525995 + 9 -0.70657254 + 10 -0.49236147 + 11 -0.49236147 + 12 -0.37015046 + 13 -0.37015046 + 14 0.03391257 + 15 0.03481829 + 16 0.08043311 + 17 0.08043311 + 18 0.08716897 + 19 0.10938799 + 20 0.10938799 + 21 0.11612244 + 22 0.12935926 + 23 0.12935926 + 24 0.13296850 + 25 0.16162873 + 26 0.19736413 + 27 0.19736413 + 28 0.20283269 + 29 0.23695861 + 30 0.23695861 + 31 0.25641898 + 32 0.26969643 + 33 0.31385003 + 34 0.31803790 + 35 0.31803790 + 36 0.33928056 + 37 0.35325715 + 38 0.38543795 + 39 0.38543795 + 40 0.43881135 + 41 0.43881135 + 42 0.45955745 + 43 0.45955745 + 44 0.46524015 + 45 0.49386407 + 46 0.49386407 + 47 0.52019180 + 48 0.56464678 + 49 0.57532128 + 50 0.59591520 + 51 0.59591520 + 52 0.62749329 + 53 0.67779015 + 54 0.72153901 + 55 0.76754882 + 56 0.76754882 + 57 0.78981805 + 58 0.79252782 + 59 0.79252782 + 60 0.79711624 + 61 0.79711624 + 62 0.80838459 + 63 0.83363846 + 64 0.83363846 + 65 0.87756394 + 66 0.87756394 + 67 0.93988514 + 68 0.93988514 + 69 1.10281889 + 70 1.19348639 + 71 1.22081873 + 72 1.22081873 + 73 1.22260312 + 74 1.33018297 + 75 1.33018297 + 76 1.37898172 + 77 1.40779697 + 78 1.48955524 + 79 1.48955524 + 80 1.52717468 + 81 1.56354520 + 82 1.58166597 + 83 1.58166597 + 84 1.60623150 + 85 1.60623150 + 86 1.67330935 + 87 1.67330935 + 88 1.71954572 + 89 1.83240692 + 90 1.83240692 + 91 1.84638975 + 92 1.84638975 + 93 1.84853134 + 94 1.89063474 + 95 2.01288521 + 96 2.01288521 + 97 2.05523313 + 98 2.05523313 + 99 2.27065062 + 100 2.29137591 + 101 2.40880275 + 102 2.40880275 + 103 2.45138094 + 104 2.54382220 + 105 2.54382220 + 106 2.92181380 + 107 2.92783046 + 108 2.94576944 + 109 3.11693419 + 110 3.11693419 + 111 3.47626065 + 112 4.04679572 + 113 4.07761936 + 114 4.38518685 + 115 5.37821539 + 116 6.39194862 + 117 6.99769130 + 118 12.17247969 + + Total CPU time for RHF = 4.397 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 74.297 seconds + + + ************************************************ + | One-shot G0W0 calculation | + ************************************************ + + + + + + *** Quasiparticle energies obtained by linearization *** + + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.404437 | 11.005292 | + | 2 | 0.404437 | 11.005292 | + | 3 | 0.405664 | 11.038671 | + | 4 | 0.405664 | 11.038671 | + | 5 | 0.450584 | 12.261003 | + | 6 | 0.458349 | 12.472308 | + | 7 | 0.458349 | 12.472308 | + | 8 | 0.458597 | 12.479067 | + | 9 | 0.458597 | 12.479067 | + | 10 | 0.475134 | 12.929053 | + | 11 | 0.479538 | 13.048906 | + | 12 | 0.481005 | 13.088803 | + | 13 | 0.481005 | 13.088803 | + | 14 | 0.488088 | 13.281560 | + | 15 | 0.488088 | 13.281560 | + | 16 | 0.488411 | 13.290341 | + | 17 | 0.499510 | 13.592352 | + | 18 | 0.504287 | 13.722335 | + | 19 | 0.504287 | 13.722335 | + | 20 | 0.507962 | 13.822338 | + | 21 | 0.507962 | 13.822338 | + | 22 | 0.526402 | 14.324136 | + | 23 | 0.526402 | 14.324136 | + | 24 | 0.527905 | 14.365028 | + | 25 | 0.527905 | 14.365028 | + | 26 | 0.533784 | 14.525009 | + | 27 | 0.533784 | 14.525009 | + | 28 | 0.542654 | 14.766360 | + | 29 | 0.567515 | 15.442859 | + | 30 | 0.572795 | 15.586534 | + | 31 | 0.573611 | 15.608747 | + | 32 | 0.573611 | 15.608747 | + ------------------------------------------------------------- + + ------------------------------------------------------------------------------- + One-shot G0W0 calculation + ------------------------------------------------------------------------------- + | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | + ------------------------------------------------------------------------------- + | 1 | -306.940777 | 11.307271 | 0.818891 | -297.681350 | + | 2 | -306.909693 | 11.305212 | 0.818863 | -297.652273 | + | 3 | -306.678310 | 11.425291 | 0.802526 | -297.509221 | + | 4 | -306.677049 | 11.423220 | 0.802739 | -297.507190 | + | 5 | -29.810340 | 4.254217 | 0.650060 | -27.044844 | + | 6 | -27.870663 | 3.525916 | 0.651508 | -25.573502 | + | 7 | -23.245986 | 2.245867 | 0.876768 | -21.276881 | + | 8 | -20.007442 | 1.430643 | 0.900379 | -18.719321 | + | 9 | -19.226818 | 1.406607 | 0.907253 | -17.950669 | + | 10 | -13.397838 | 0.512516 | 0.911646 | -12.930604 | + | 11 | -13.397838 | 0.512516 | 0.911646 | -12.930604 | + | 12 | -10.072307 | -0.126039 | 0.930591 | -10.189598 | + | 13 | -10.072307 | -0.126039 | 0.930591 | -10.189598 | + | 14 | 0.922808 | -0.100585 | 0.995561 | 0.822670 | + | 15 | 0.947454 | -0.145427 | 0.993944 | 0.802907 | + | 16 | 2.188696 | -0.616357 | 0.967556 | 1.592336 | + | 17 | 2.188696 | -0.616357 | 0.967556 | 1.592336 | + | 18 | 2.371988 | -0.236054 | 0.990762 | 2.138115 | + | 19 | 2.976599 | -0.210993 | 0.990545 | 2.767601 | + | 20 | 2.976599 | -0.210993 | 0.990545 | 2.767601 | + | 21 | 3.159853 | -0.177866 | 0.992653 | 2.983294 | + | 22 | 3.520045 | -0.560718 | 0.973505 | 2.974183 | + | 23 | 3.520045 | -0.560718 | 0.973505 | 2.974183 | + | 24 | 3.618257 | -0.272754 | 0.988470 | 3.348647 | + | 25 | 4.398142 | -0.343282 | 0.986110 | 4.059628 | + | 26 | 5.370551 | -0.510936 | 0.976608 | 4.871567 | + | 27 | 5.370551 | -0.510936 | 0.976608 | 4.871567 | + | 28 | 5.519359 | -0.221968 | 0.990585 | 5.299480 | + | 29 | 6.447972 | -0.235081 | 0.990820 | 6.215049 | + | 30 | 6.447972 | -0.235081 | 0.990820 | 6.215049 | + | 31 | 6.977516 | -0.508213 | 0.980384 | 6.479272 | + | 32 | 7.338814 | -0.560117 | 0.977430 | 6.791339 | + | 33 | 8.540294 | -0.713302 | 0.971674 | 7.847198 | + | 34 | 8.654252 | -1.428256 | 0.935415 | 7.318241 | + | 35 | 8.654252 | -1.428256 | 0.935415 | 7.318241 | + | 36 | 9.232294 | -0.559166 | 0.978283 | 8.685271 | + | 37 | 9.612617 | -0.957937 | 0.962221 | 8.690870 | + | 38 | 10.488301 | -0.697162 | 0.970680 | 9.811580 | + | 39 | 10.488301 | -0.697162 | 0.970680 | 9.811580 | + | 40 | 11.940665 | -0.699508 | 0.966829 | 11.264360 | + | 41 | 11.940665 | -0.699508 | 0.966829 | 11.264360 | + | 42 | 12.505195 | -0.722080 | 0.959809 | 11.812136 | + | 43 | 12.505195 | -0.722080 | 0.959809 | 11.812136 | + | 44 | 12.659829 | -1.912542 | 0.934236 | 10.873064 | + | 45 | 13.438726 | -1.388825 | 0.932390 | 12.143799 | + | 46 | 13.438726 | -1.388825 | 0.932390 | 12.143799 | + | 47 | 14.155140 | -0.872303 | 0.933734 | 13.340641 | + | 48 | 15.364821 | -0.861450 | 0.934470 | 14.559822 | + | 49 | 15.655289 | -1.095157 | 0.927424 | 14.639615 | + | 50 | 16.215679 | -0.919909 | 0.895087 | 15.392281 | + | 51 | 16.215679 | -0.919909 | 0.895087 | 15.392281 | + | 52 | 17.074962 | -1.190586 | 0.908832 | 15.992919 | + | 53 | 18.443609 | -0.738732 | 0.900913 | 17.778077 | + | 54 | 19.634076 | -1.282374 | 0.864952 | 18.524885 | + | 55 | 20.886067 | -1.421255 | 0.548653 | 20.106292 | + | 56 | 20.886067 | -1.421255 | 0.548653 | 20.106292 | + | 57 | 21.492044 | -1.867686 | 0.678149 | 20.225474 | + | 58 | 21.565780 | -0.892450 | 0.839286 | 20.816759 | + | 59 | 21.565780 | -0.892450 | 0.839286 | 20.816759 | + | 60 | 21.690638 | -2.230175 | 0.475306 | 20.630623 | + | 61 | 21.690638 | -2.230175 | 0.475306 | 20.630623 | + | 62 | 21.997265 | -1.031854 | 0.790003 | 21.182097 | + | 63 | 22.684458 | -2.039368 | 0.489708 | 21.685762 | + | 64 | 22.684458 | -2.039368 | 0.489708 | 21.685762 | + | 65 | 23.879731 | -2.371631 | 0.640537 | 22.360615 | + | 66 | 23.879731 | -2.371631 | 0.640537 | 22.360615 | + | 67 | 25.575577 | -2.915373 | 0.305477 | 24.684999 | + | 68 | 25.575577 | -2.915373 | 0.305477 | 24.684999 | + | 69 | 30.009230 | -3.683844 | 0.140088 | 29.493168 | + | 70 | 32.476419 | -2.751849 | 0.186344 | 31.963629 | + | 71 | 33.220170 | -2.269144 | 0.351492 | 32.422584 | + | 72 | 33.220170 | -2.269144 | 0.351492 | 32.422584 | + | 73 | 33.268726 | -1.772575 | 0.120863 | 33.054486 | + | 74 | 36.196122 | -1.750149 | 0.274455 | 35.715785 | + | 75 | 36.196122 | -1.750149 | 0.274455 | 35.715785 | + | 76 | 37.524004 | -3.202238 | 0.245003 | 36.739446 | + | 77 | 38.308107 | -2.411270 | 0.225053 | 37.765442 | + | 78 | 40.532863 | -1.948334 | 0.264388 | 40.017747 | + | 79 | 40.532863 | -1.948334 | 0.264388 | 40.017747 | + | 80 | 41.556540 | -2.360617 | 0.303257 | 40.840666 | + | 81 | 42.546232 | -1.615598 | 0.225132 | 42.182509 | + | 82 | 43.039323 | -2.700962 | 0.143627 | 42.651392 | + | 83 | 43.039323 | -2.700962 | 0.143627 | 42.651392 | + | 84 | 43.707785 | -2.049344 | 0.219113 | 43.258747 | + | 85 | 43.707785 | -2.049344 | 0.219113 | 43.258747 | + | 86 | 45.533067 | -2.470232 | 0.202717 | 45.032309 | + | 87 | 45.533067 | -2.470232 | 0.202717 | 45.032309 | + | 88 | 46.791222 | -3.668810 | 0.164738 | 46.186830 | + | 89 | 49.862332 | -2.739431 | 0.258696 | 49.153651 | + | 90 | 49.862332 | -2.739431 | 0.258696 | 49.153651 | + | 91 | 50.242824 | -2.181712 | 0.146171 | 49.923921 | + | 92 | 50.242824 | -2.181712 | 0.146171 | 49.923921 | + | 93 | 50.301100 | -2.466127 | 0.159138 | 49.908647 | + | 94 | 51.446792 | -3.004697 | 0.191377 | 50.871761 | + | 95 | 54.773396 | -2.866461 | 0.180512 | 54.255966 | + | 96 | 54.773396 | -2.866461 | 0.180512 | 54.255966 | + | 97 | 55.925742 | -4.234706 | 0.089607 | 55.546284 | + | 98 | 55.925742 | -4.234706 | 0.089607 | 55.546284 | + | 99 | 61.787551 | -2.415324 | 0.126912 | 61.481018 | + | 100 | 62.351514 | -3.484388 | 0.126210 | 61.911750 | + | 101 | 65.546862 | -2.751433 | 0.121780 | 65.211791 | + | 102 | 65.546862 | -2.751433 | 0.121780 | 65.211791 | + | 103 | 66.705473 | -2.247194 | 0.154961 | 66.357246 | + | 104 | 69.220928 | -2.504060 | 0.140952 | 68.867975 | + | 105 | 69.220928 | -2.504060 | 0.140952 | 68.867975 | + | 106 | 79.506603 | -2.715212 | 0.068650 | 79.320203 | + | 107 | 79.670325 | -1.886925 | 0.049385 | 79.577138 | + | 108 | 80.158469 | -2.732194 | 0.093959 | 79.901756 | + | 109 | 84.816100 | -5.170972 | 0.056093 | 84.526043 | + | 110 | 84.816100 | -5.170972 | 0.056093 | 84.526043 | + | 111 | 94.593871 | -2.689707 | 0.039804 | 94.486810 | + | 112 | 110.118920 | -4.385101 | 0.042729 | 109.931548 | + | 113 | 110.957674 | 0.661067 | 0.066898 | 111.001898 | + | 114 | 119.327012 | -0.661143 | 0.049193 | 119.294488 | + | 115 | 146.348695 | -1.206484 | 0.202514 | 146.104365 | + | 116 | 173.933781 | -0.897942 | 0.223598 | 173.733003 | + | 117 | 190.416879 | -3.800829 | 0.090841 | 190.071610 | + | 118 | 331.230044 | -1.135156 | 0.570609 | 330.582313 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -10.189598 + G0W0 LUMO energy (eV): 0.822670 + G0W0 HOMO-LUMO gap (eV): 11.012268 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.6217705765 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.6217705765 + Tr@RPA@G0W0 total energy = -153.1347436671 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.206656 | 5.623400 | + | 2 | 0.215833 | 5.873106 | + | 3 | 0.215833 | 5.873106 | + | 4 | 0.272850 | 7.424631 | + | 5 | 0.272850 | 7.424631 | + | 6 | 0.288561 | 7.852134 | + | 7 | 0.292792 | 7.967289 | + | 8 | 0.292792 | 7.967289 | + | 9 | 0.292871 | 7.969435 | + | 10 | 0.305705 | 8.318657 | + | 11 | 0.305705 | 8.318657 | + | 12 | 0.312384 | 8.500396 | + | 13 | 0.312384 | 8.500396 | + | 14 | 0.314772 | 8.565391 | + | 15 | 0.314772 | 8.565391 | + | 16 | 0.316478 | 8.611798 | + | 17 | 0.340846 | 9.274887 | + | 18 | 0.341009 | 9.279327 | + | 19 | 0.341009 | 9.279327 | + | 20 | 0.344938 | 9.386228 | + | 21 | 0.349059 | 9.498371 | + | 22 | 0.349520 | 9.510914 | + | 23 | 0.349520 | 9.510914 | + | 24 | 0.373393 | 10.160531 | + | 25 | 0.373393 | 10.160531 | + | 26 | 0.380454 | 10.352683 | + | 27 | 0.380902 | 10.364876 | + | 28 | 0.380902 | 10.364876 | + | 29 | 0.385035 | 10.477338 | + | 30 | 0.385035 | 10.477338 | + | 31 | 0.396918 | 10.800696 | + | 32 | 0.396918 | 10.800696 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 5.623400 eV + -------------------------------- + 12 -> 17 = -0.425345 + 12 -> 22 = -0.216178 + 12 -> 27 = 0.132978 + 13 -> 16 = -0.425345 + 13 -> 23 = 0.216178 + 13 -> 26 = -0.132978 + + -------------------------------- + Excitation n. 2: 5.873106 eV + -------------------------------- + 12 -> 16 = 0.432590 + 12 -> 23 = -0.205807 + 12 -> 26 = 0.124309 + 13 -> 17 = 0.432590 + 13 -> 22 = 0.205807 + 13 -> 27 = -0.124309 + + -------------------------------- + Excitation n. 3: 5.873106 eV + -------------------------------- + 12 -> 17 = 0.432590 + 12 -> 22 = 0.205807 + 12 -> 27 = -0.124309 + 13 -> 16 = -0.432590 + 13 -> 23 = 0.205807 + 13 -> 26 = -0.124309 + + -------------------------------- + Excitation n. 4: 7.424631 eV + -------------------------------- + 13 -> 15 = 0.615377 + 13 -> 18 = -0.275139 + 13 -> 25 = -0.178969 + + -------------------------------- + Excitation n. 5: 7.424631 eV + -------------------------------- + 12 -> 15 = 0.615377 + 12 -> 18 = -0.275139 + 12 -> 25 = -0.178969 + + -------------------------------- + Excitation n. 6: 7.852134 eV + -------------------------------- + 12 -> 16 = 0.490115 + 12 -> 23 = 0.087285 + 13 -> 17 = -0.490115 + 13 -> 22 = 0.087285 + + -------------------------------- + Excitation n. 7: 7.967289 eV + -------------------------------- + 11 -> 15 = 0.106677 + 12 -> 14 = 0.646375 + 12 -> 21 = 0.188790 + 12 -> 24 = 0.165724 + + -------------------------------- + Excitation n. 8: 7.967289 eV + -------------------------------- + 10 -> 15 = -0.106677 + 13 -> 14 = -0.646375 + 13 -> 21 = -0.188790 + 13 -> 24 = -0.165724 + + -------------------------------- + Excitation n. 9: 7.969435 eV + -------------------------------- + 10 -> 16 = 0.389438 + 10 -> 23 = -0.186411 + 10 -> 26 = 0.124054 + 11 -> 17 = 0.389438 + 11 -> 22 = 0.186411 + 11 -> 27 = -0.124054 + 12 -> 20 = -0.147949 + 12 -> 34 = -0.154249 + 13 -> 19 = -0.147949 + 13 -> 35 = -0.154249 + + -------------------------------- + Excitation n. 10: 8.318657 eV + -------------------------------- + 10 -> 16 = 0.107917 + 10 -> 17 = -0.375876 + 10 -> 22 = -0.164183 + 10 -> 27 = 0.104279 + 11 -> 16 = -0.375876 + 11 -> 17 = -0.107917 + 11 -> 23 = 0.164183 + 11 -> 26 = -0.104279 + 12 -> 19 = 0.182878 + 12 -> 35 = 0.131044 + 13 -> 20 = 0.182878 + 13 -> 34 = 0.131044 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 11.012268 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 5.623400 5.347702 -0.275697 1.024693 + 2 5.873106 5.625903 -0.247204 1.024056 + 3 5.873106 5.625903 -0.247204 1.024056 + 4 7.424631 7.387513 -0.037119 1.004813 + 5 7.424631 7.387513 -0.037119 1.004813 + 6 7.852134 7.798349 -0.053785 1.010989 + 7 7.967289 7.941126 -0.026163 1.003223 + 8 7.967289 7.941126 -0.026163 1.003223 + 9 7.969435 7.593537 -0.375898 1.035767 + 10 8.318657 8.000224 -0.318433 1.033611 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.158169 | 4.303998 | + | 2 | 0.185348 | 5.043579 | + | 3 | 0.185348 | 5.043579 | + | 4 | 0.206656 | 5.623400 | + | 5 | 0.239927 | 6.528746 | + | 6 | 0.268270 | 7.299996 | + | 7 | 0.268270 | 7.299996 | + | 8 | 0.268363 | 7.302540 | + | 9 | 0.268363 | 7.302540 | + | 10 | 0.289477 | 7.877072 | + | 11 | 0.289477 | 7.877072 | + | 12 | 0.292871 | 7.969435 | + | 13 | 0.303304 | 8.253325 | + | 14 | 0.308311 | 8.389582 | + | 15 | 0.308311 | 8.389582 | + | 16 | 0.310110 | 8.438524 | + | 17 | 0.310110 | 8.438524 | + | 18 | 0.316478 | 8.611798 | + | 19 | 0.329904 | 8.977135 | + | 20 | 0.335584 | 9.131698 | + | 21 | 0.335584 | 9.131698 | + | 22 | 0.338094 | 9.200019 | + | 23 | 0.338094 | 9.200019 | + | 24 | 0.340846 | 9.274887 | + | 25 | 0.367201 | 9.992055 | + | 26 | 0.367201 | 9.992055 | + | 27 | 0.378217 | 10.291805 | + | 28 | 0.378217 | 10.291805 | + | 29 | 0.379479 | 10.326143 | + | 30 | 0.379479 | 10.326143 | + | 31 | 0.388101 | 10.560759 | + | 32 | 0.393586 | 10.710014 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 4.303998 eV + -------------------------------- + 10 -> 34 = -0.096861 + 11 -> 35 = 0.096861 + 12 -> 16 = -0.402236 + 12 -> 23 = 0.235538 + 12 -> 26 = -0.155856 + 13 -> 17 = 0.402236 + 13 -> 22 = 0.235538 + 13 -> 27 = -0.155856 + + -------------------------------- + Excitation n. 2: 5.043579 eV + -------------------------------- + 10 -> 34 = -0.071023 + 11 -> 35 = -0.071023 + 12 -> 16 = 0.389009 + 12 -> 17 = 0.141352 + 12 -> 22 = 0.076402 + 12 -> 23 = -0.213319 + 12 -> 26 = 0.135058 + 13 -> 16 = -0.141352 + 13 -> 17 = 0.389009 + 13 -> 22 = 0.213319 + 13 -> 23 = 0.076402 + 13 -> 27 = -0.135058 + + -------------------------------- + Excitation n. 3: 5.043579 eV + -------------------------------- + 10 -> 35 = -0.071023 + 11 -> 34 = 0.071023 + 12 -> 16 = 0.141352 + 12 -> 17 = -0.389009 + 12 -> 22 = -0.213319 + 12 -> 23 = -0.076402 + 12 -> 27 = 0.135058 + 13 -> 16 = 0.389009 + 13 -> 17 = 0.141352 + 13 -> 22 = 0.076402 + 13 -> 23 = -0.213319 + 13 -> 26 = 0.135058 + + -------------------------------- + Excitation n. 4: 5.623400 eV + -------------------------------- + 12 -> 17 = 0.425345 + 12 -> 22 = 0.216178 + 12 -> 27 = -0.132978 + 13 -> 16 = 0.425345 + 13 -> 23 = -0.216178 + 13 -> 26 = 0.132978 + + -------------------------------- + Excitation n. 5: 6.528746 eV + -------------------------------- + 10 -> 17 = 0.365407 + 10 -> 22 = 0.199291 + 10 -> 27 = -0.147212 + 11 -> 16 = -0.365407 + 11 -> 23 = 0.199291 + 11 -> 26 = -0.147212 + 12 -> 19 = 0.100302 + 12 -> 35 = 0.196985 + 12 -> 46 = 0.078501 + 13 -> 20 = -0.100302 + 13 -> 34 = -0.196985 + 13 -> 45 = -0.078501 + + -------------------------------- + Excitation n. 6: 7.299996 eV + -------------------------------- + 10 -> 17 = 0.375645 + 10 -> 22 = 0.192996 + 10 -> 27 = -0.135720 + 11 -> 16 = 0.375645 + 11 -> 23 = -0.192996 + 11 -> 26 = 0.135720 + 12 -> 19 = -0.119057 + 12 -> 35 = -0.175085 + 13 -> 20 = -0.119057 + 13 -> 34 = -0.175085 + + -------------------------------- + Excitation n. 7: 7.299996 eV + -------------------------------- + 10 -> 16 = 0.375645 + 10 -> 23 = -0.192996 + 10 -> 26 = 0.135720 + 11 -> 17 = -0.375645 + 11 -> 22 = -0.192996 + 11 -> 27 = 0.135720 + 12 -> 20 = 0.119057 + 12 -> 34 = 0.175085 + 13 -> 19 = -0.119057 + 13 -> 35 = -0.175085 + + -------------------------------- + Excitation n. 8: 7.302540 eV + -------------------------------- + 13 -> 15 = -0.594202 + 13 -> 18 = 0.297420 + 13 -> 25 = 0.193177 + + -------------------------------- + Excitation n. 9: 7.302540 eV + -------------------------------- + 12 -> 15 = 0.594202 + 12 -> 18 = -0.297420 + 12 -> 25 = -0.193177 + + -------------------------------- + Excitation n. 10: 7.877072 eV + -------------------------------- + 10 -> 15 = -0.122723 + 13 -> 14 = -0.628533 + 13 -> 21 = -0.212728 + 13 -> 24 = -0.175187 + 13 -> 33 = 0.079773 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 11.012268 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 4.303998 3.818152 -0.485846 1.030611 + 2 5.043579 4.684621 -0.358958 1.027163 + 3 5.043579 4.684621 -0.358958 1.027163 + 4 5.623400 5.347702 -0.275697 1.024693 + 5 6.528746 5.929636 -0.599110 1.041338 + 6 7.299996 6.821145 -0.478850 1.038619 + 7 7.299996 6.821145 -0.478850 1.038619 + 8 7.302540 7.250573 -0.051967 1.005776 + 9 7.302540 7.250573 -0.051967 1.005776 + 10 7.877072 7.836501 -0.040571 1.004335 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@G0W0 correlation energy (singlet) = -0.5202364323 + Tr@BSE@G0W0 correlation energy (triplet) = -0.1129604837 + Tr@BSE@G0W0 correlation energy = -0.6331969160 + Tr@BSE@G0W0 total energy = -153.1461700066 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 2679.858 seconds + + Total CPU time for QuAcK = 2769.508 seconds + diff --git a/Data/glyoxal_aVDZ.out b/Data/glyoxal_aVDZ.out new file mode 100644 index 0000000..fe081f1 --- /dev/null +++ b/Data/glyoxal_aVDZ.out @@ -0,0 +1,4110 @@ + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 6 + ---------------------- + + ---------------------- +Number of spin-up electron 15 +Number of spin-down electron 15 + Total number of electron 30 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 6.0000000000 + Atom coordinates: 1.2136028200 0.7584021500 0.0000000000 + Atom n. 2 + Z = 6.0000000000 + Atom coordinates: -1.2136028200 -0.7584021500 0.0000000000 + Atom n. 3 + Z = 8.0000000000 + Atom coordinates: 3.2558140800 -0.2645318600 0.0000000000 + Atom n. 4 + Z = 8.0000000000 + Atom coordinates: -3.2558140800 0.2645318600 0.0000000000 + Atom n. 5 + Z = 1.0000000000 + Atom coordinates: 0.9613527600 2.8188324300 0.0000000000 + Atom n. 6 + Z = 1.0000000000 + Atom coordinates: -0.9613527600 -2.8188324300 0.0000000000 + + ------------------ + Nuclear repulsion energy = 101.9768111379 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 9 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 0.0006920000 + 1000.0000000000 0.0053290000 + 228.0000000000 0.0270770000 + 64.7100000000 0.1017180000 + 21.0600000000 0.2747400000 + 7.4950000000 0.4485640000 + 2.7970000000 0.2850740000 + 0.5215000000 0.0152040000 + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 -0.0001460000 + 1000.0000000000 -0.0011540000 + 228.0000000000 -0.0057250000 + 64.7100000000 -0.0233120000 + 21.0600000000 -0.0639550000 + 7.4950000000 -0.1499810000 + 2.7970000000 -0.1272620000 + 0.5215000000 0.5445290000 + s-type shell with K = 1 + Exponents Contraction + 0.1596000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0469000000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 9.4390000000 0.0381090000 + 2.0020000000 0.2094800000 + 0.5456000000 0.5085570000 + p-type shell with K = 1 + Exponents Contraction + 0.1517000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0404100000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.5500000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1510000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 9 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 0.0006920000 + 1000.0000000000 0.0053290000 + 228.0000000000 0.0270770000 + 64.7100000000 0.1017180000 + 21.0600000000 0.2747400000 + 7.4950000000 0.4485640000 + 2.7970000000 0.2850740000 + 0.5215000000 0.0152040000 + s-type shell with K = 8 + Exponents Contraction + 6665.0000000000 -0.0001460000 + 1000.0000000000 -0.0011540000 + 228.0000000000 -0.0057250000 + 64.7100000000 -0.0233120000 + 21.0600000000 -0.0639550000 + 7.4950000000 -0.1499810000 + 2.7970000000 -0.1272620000 + 0.5215000000 0.5445290000 + s-type shell with K = 1 + Exponents Contraction + 0.1596000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0469000000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 9.4390000000 0.0381090000 + 2.0020000000 0.2094800000 + 0.5456000000 0.5085570000 + p-type shell with K = 1 + Exponents Contraction + 0.1517000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0404100000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.5500000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1510000000 1.0000000000 + ------------------ + Atom n. 3 + number of shells 9 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 11720.0000000000 0.0007100000 + 1759.0000000000 0.0054700000 + 400.8000000000 0.0278370000 + 113.7000000000 0.1048000000 + 37.0300000000 0.2830620000 + 13.2700000000 0.4487190000 + 5.0250000000 0.2709520000 + 1.0130000000 0.0154580000 + s-type shell with K = 8 + Exponents Contraction + 11720.0000000000 -0.0001600000 + 1759.0000000000 -0.0012630000 + 400.8000000000 -0.0062670000 + 113.7000000000 -0.0257160000 + 37.0300000000 -0.0709240000 + 13.2700000000 -0.1654110000 + 5.0250000000 -0.1169550000 + 1.0130000000 0.5573680000 + s-type shell with K = 1 + Exponents Contraction + 0.3023000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0789600000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 17.7000000000 0.0430180000 + 3.8540000000 0.2289130000 + 1.0460000000 0.5087280000 + p-type shell with K = 1 + Exponents Contraction + 0.2753000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0685600000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.1850000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3320000000 1.0000000000 + ------------------ + Atom n. 4 + number of shells 9 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 11720.0000000000 0.0007100000 + 1759.0000000000 0.0054700000 + 400.8000000000 0.0278370000 + 113.7000000000 0.1048000000 + 37.0300000000 0.2830620000 + 13.2700000000 0.4487190000 + 5.0250000000 0.2709520000 + 1.0130000000 0.0154580000 + s-type shell with K = 8 + Exponents Contraction + 11720.0000000000 -0.0001600000 + 1759.0000000000 -0.0012630000 + 400.8000000000 -0.0062670000 + 113.7000000000 -0.0257160000 + 37.0300000000 -0.0709240000 + 13.2700000000 -0.1654110000 + 5.0250000000 -0.1169550000 + 1.0130000000 0.5573680000 + s-type shell with K = 1 + Exponents Contraction + 0.3023000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0789600000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 17.7000000000 0.0430180000 + 3.8540000000 0.2289130000 + 1.0460000000 0.5087280000 + p-type shell with K = 1 + Exponents Contraction + 0.2753000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0685600000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.1850000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3320000000 1.0000000000 + ------------------ + Atom n. 5 + number of shells 5 + ------------------ + s-type shell with K = 3 + Exponents Contraction + 13.0100000000 0.0196850000 + 1.9620000000 0.1379770000 + 0.4446000000 0.4781480000 + s-type shell with K = 1 + Exponents Contraction + 0.1220000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0297400000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.7270000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1410000000 1.0000000000 + ------------------ + Atom n. 6 + number of shells 5 + ------------------ + s-type shell with K = 3 + Exponents Contraction + 13.0100000000 0.0196850000 + 1.9620000000 0.1379770000 + 0.4446000000 0.4781480000 + s-type shell with K = 1 + Exponents Contraction + 0.1220000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0297400000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.7270000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1410000000 1.0000000000 + ------------------ + Number of shells 46 + ------------------ + + ------------------ + Number of basis functions 118 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 6 C 0.642211 0.401329 0.000000 + 2 6 C -0.642211 -0.401329 0.000000 + 3 8 O 1.722903 -0.139984 0.000000 + 4 8 O -1.722903 0.139984 0.000000 + 5 1 H 0.508726 1.491662 0.000000 + 6 1 H -0.508726 -1.491662 0.000000 +----------------------------------------------------------------------- + + +Nuclear repulsion : +101.976803752 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-4 S 1.2136 0.7584 0.0000 6.66500000e+03 6.92000000e-04 + 1.00000000e+03 5.32900000e-03 + 2.28000000e+02 2.70770000e-02 + 6.47100000e+01 1.01718000e-01 + 2.10600000e+01 2.74740000e-01 + 7.49500000e+00 4.48564000e-01 + 2.79700000e+00 2.85074000e-01 + 5.21500000e-01 1.52040000e-02 + + 6.66500000e+03 -1.46000000e-04 + 1.00000000e+03 -1.15400000e-03 + 2.28000000e+02 -5.72500000e-03 + 6.47100000e+01 -2.33120000e-02 + 2.10600000e+01 -6.39550000e-02 + 7.49500000e+00 -1.49981000e-01 + 2.79700000e+00 -1.27262000e-01 + 5.21500000e-01 5.44529000e-01 + + 1.59600000e-01 1.00000000e+00 + + 4.69000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 5-13 P 1.2136 0.7584 0.0000 9.43900000e+00 3.81090000e-02 + 2.00200000e+00 2.09480000e-01 + 5.45600000e-01 5.08557000e-01 + + 1.51700000e-01 1.00000000e+00 + + 4.04100000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 14-25 D 1.2136 0.7584 0.0000 5.50000000e-01 1.00000000e+00 + + 1.51000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 26-29 S -1.2136 -0.7584 0.0000 6.66500000e+03 6.92000000e-04 + 1.00000000e+03 5.32900000e-03 + 2.28000000e+02 2.70770000e-02 + 6.47100000e+01 1.01718000e-01 + 2.10600000e+01 2.74740000e-01 + 7.49500000e+00 4.48564000e-01 + 2.79700000e+00 2.85074000e-01 + 5.21500000e-01 1.52040000e-02 + + 6.66500000e+03 -1.46000000e-04 + 1.00000000e+03 -1.15400000e-03 + 2.28000000e+02 -5.72500000e-03 + 6.47100000e+01 -2.33120000e-02 + 2.10600000e+01 -6.39550000e-02 + 7.49500000e+00 -1.49981000e-01 + 2.79700000e+00 -1.27262000e-01 + 5.21500000e-01 5.44529000e-01 + + 1.59600000e-01 1.00000000e+00 + + 4.69000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 30-38 P -1.2136 -0.7584 0.0000 9.43900000e+00 3.81090000e-02 + 2.00200000e+00 2.09480000e-01 + 5.45600000e-01 5.08557000e-01 + + 1.51700000e-01 1.00000000e+00 + + 4.04100000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 39-50 D -1.2136 -0.7584 0.0000 5.50000000e-01 1.00000000e+00 + + 1.51000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 51-54 S 3.2558 -0.2645 0.0000 1.17200000e+04 7.10000000e-04 + 1.75900000e+03 5.47000000e-03 + 4.00800000e+02 2.78370000e-02 + 1.13700000e+02 1.04800000e-01 + 3.70300000e+01 2.83062000e-01 + 1.32700000e+01 4.48719000e-01 + 5.02500000e+00 2.70952000e-01 + 1.01300000e+00 1.54580000e-02 + + 1.17200000e+04 -1.60000000e-04 + 1.75900000e+03 -1.26300000e-03 + 4.00800000e+02 -6.26700000e-03 + 1.13700000e+02 -2.57160000e-02 + 3.70300000e+01 -7.09240000e-02 + 1.32700000e+01 -1.65411000e-01 + 5.02500000e+00 -1.16955000e-01 + 1.01300000e+00 5.57368000e-01 + + 3.02300000e-01 1.00000000e+00 + + 7.89600000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 55-63 P 3.2558 -0.2645 0.0000 1.77000000e+01 4.30180000e-02 + 3.85400000e+00 2.28913000e-01 + 1.04600000e+00 5.08728000e-01 + + 2.75300000e-01 1.00000000e+00 + + 6.85600000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 64-75 D 3.2558 -0.2645 0.0000 1.18500000e+00 1.00000000e+00 + + 3.32000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 76-79 S -3.2558 0.2645 0.0000 1.17200000e+04 7.10000000e-04 + 1.75900000e+03 5.47000000e-03 + 4.00800000e+02 2.78370000e-02 + 1.13700000e+02 1.04800000e-01 + 3.70300000e+01 2.83062000e-01 + 1.32700000e+01 4.48719000e-01 + 5.02500000e+00 2.70952000e-01 + 1.01300000e+00 1.54580000e-02 + + 1.17200000e+04 -1.60000000e-04 + 1.75900000e+03 -1.26300000e-03 + 4.00800000e+02 -6.26700000e-03 + 1.13700000e+02 -2.57160000e-02 + 3.70300000e+01 -7.09240000e-02 + 1.32700000e+01 -1.65411000e-01 + 5.02500000e+00 -1.16955000e-01 + 1.01300000e+00 5.57368000e-01 + + 3.02300000e-01 1.00000000e+00 + + 7.89600000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 80-88 P -3.2558 0.2645 0.0000 1.77000000e+01 4.30180000e-02 + 3.85400000e+00 2.28913000e-01 + 1.04600000e+00 5.08728000e-01 + + 2.75300000e-01 1.00000000e+00 + + 6.85600000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 89-100D -3.2558 0.2645 0.0000 1.18500000e+00 1.00000000e+00 + + 3.32000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +101-103S 0.9614 2.8188 0.0000 1.30100000e+01 1.96850000e-02 + 1.96200000e+00 1.37977000e-01 + 4.44600000e-01 4.78148000e-01 + + 1.22000000e-01 1.00000000e+00 + + 2.97400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- +104-109P 0.9614 2.8188 0.0000 7.27000000e-01 1.00000000e+00 + + 1.41000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +110-112S -0.9614 -2.8188 0.0000 1.30100000e+01 1.96850000e-02 + 1.96200000e+00 1.37977000e-01 + 4.44600000e-01 4.78148000e-01 + + 1.22000000e-01 1.00000000e+00 + + 2.97400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- +113-118P -0.9614 -2.8188 0.0000 7.27000000e-01 1.00000000e+00 + + 1.41000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + +1065 significant shell pairs computed in 0.125886 seconds +1 +2 +3 +4 +7 +10 +13 +19 +25 +26 +27 +28 +29 +32 +35 +38 +44 +50 +51 +52 +53 +54 +57 +60 +63 +69 +75 +76 +77 +78 +79 +82 +85 +88 +94 +100 +101 +102 +103 +106 +109 +110 +111 +112 +115 +Computed ERIs in 31.507797 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 17.360 seconds + + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 1 | -156.5704076802 | 1.042371 | 0.016475 | + | 2 | -239.0029904325 | 1.534524 | 0.040513 | + | 3 | -220.0264879547 | 0.705733 | 0.052252 | + | 4 | -236.0485991250 | 0.731829 | 0.110211 | + | 5 | -228.7490106964 | 0.455446 | 0.293207 | + | 6 | -229.1241374990 | 0.210161 | 0.491711 | + | 7 | -227.1077897087 | 0.042243 | 0.478665 | + | 8 | -226.6898155184 | 0.007730 | 0.472028 | + | 9 | -226.6250883698 | 0.000838 | 0.474354 | + | 10 | -226.6262920484 | 0.000294 | 0.474467 | + | 11 | -226.6270115618 | 0.000113 | 0.474530 | + | 12 | -226.6268490706 | 0.000023 | 0.474544 | + | 13 | -226.6268027707 | 0.000007 | 0.474549 | + | 14 | -226.6268001732 | 0.000002 | 0.474551 | + | 15 | -226.6267910263 | 0.000001 | 0.474551 | + | 16 | -226.6267955051 | 0.000000 | 0.474551 | + | 17 | -226.6267942897 | 0.000000 | 0.474551 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -511.4994282548 + Kinetic energy = 226.2689864300 + Potential energy = -737.7684146848 + ----------------------------------------- + Two-electron energy = 182.8958228272 + Coulomb energy = 210.3704007546 + Exchange energy = -27.4745779274 + ----------------------------------------- + Electronic energy = -328.6036054276 + Nuclear repulsion = 101.9768111379 + Hartree-Fock energy = -226.6267942897 + ----------------------------------------- + HF HOMO energy (eV) = -12.032012 + HF LUMO energy (eV) = 0.881184 + HF HOMO-LUMO gap (eV) = 12.913195 + ----------------------------------------- + + --------------------------------------- + MO coefficients + --------------------------------------- + 1 2 3 4 5 + 1 0.00000586 -0.00005688 -0.70864768 0.70860482 0.01090979 + 2 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Please be patient + + Total CPU time for AO to MO transformation = 74.697 seconds + + + ************************************************ + | One-shot G0W0 calculation | + ************************************************ + + + + + + *** Quasiparticle energies obtained by linearization *** + + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.481617 | 13.105478 | + | 2 | 0.486957 | 13.250777 | + | 3 | 0.488420 | 13.290573 | + | 4 | 0.527142 | 14.344268 | + | 5 | 0.547553 | 14.899667 | + | 6 | 0.551760 | 15.014166 | + | 7 | 0.557630 | 15.173899 | + | 8 | 0.563872 | 15.343733 | + | 9 | 0.565009 | 15.374672 | + | 10 | 0.569892 | 15.507561 | + | 11 | 0.571119 | 15.540931 | + | 12 | 0.572722 | 15.584555 | + | 13 | 0.577348 | 15.710435 | + | 14 | 0.593119 | 16.139598 | + | 15 | 0.598210 | 16.278117 | + | 16 | 0.610681 | 16.617463 | + | 17 | 0.616447 | 16.774375 | + | 18 | 0.618644 | 16.834151 | + | 19 | 0.625042 | 17.008272 | + | 20 | 0.629996 | 17.143077 | + | 21 | 0.635762 | 17.299971 | + | 22 | 0.636635 | 17.323708 | + | 23 | 0.639303 | 17.396313 | + | 24 | 0.640479 | 17.428319 | + | 25 | 0.641119 | 17.445744 | + | 26 | 0.642104 | 17.472529 | + | 27 | 0.646678 | 17.597014 | + | 28 | 0.648736 | 17.653000 | + | 29 | 0.654550 | 17.811221 | + | 30 | 0.655240 | 17.829998 | + | 31 | 0.663535 | 18.055709 | + | 32 | 0.673658 | 18.331162 | + ------------------------------------------------------------- + + ------------------------------------------------------------------------------- + One-shot G0W0 calculation + ------------------------------------------------------------------------------- + | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | + ------------------------------------------------------------------------------- + | 1 | -561.044037 | 17.099859 | 0.781717 | -547.676787 | + | 2 | -561.044008 | 17.099855 | 0.781717 | -547.676758 | + | 3 | -309.520715 | 10.448752 | 0.848237 | -300.657696 | + | 4 | -309.503402 | 10.445447 | 0.848362 | -300.641883 | + | 5 | -39.446665 | 5.162686 | 0.259507 | -38.106911 | + | 6 | -38.987906 | 5.403953 | 0.270387 | -37.526748 | + | 7 | -26.463162 | 2.538742 | 0.872869 | -24.247172 | + | 8 | -22.597490 | 1.675107 | 0.907773 | -21.076874 | + | 9 | -19.374882 | 2.053777 | 0.906209 | -17.513730 | + | 10 | -19.327893 | 1.763715 | 0.907229 | -17.727799 | + | 11 | -18.019501 | 1.594150 | 0.918895 | -16.554643 | + | 12 | -16.257243 | 0.527101 | 0.920877 | -15.771848 | + | 13 | -14.524352 | 0.428954 | 0.922929 | -14.128458 | + | 14 | -14.312102 | 1.805650 | 0.912795 | -12.663913 | + | 15 | -12.032012 | 1.159363 | 0.928845 | -10.955144 | + | 16 | 0.881184 | -0.986354 | 0.949358 | -0.055219 | + | 17 | 1.038654 | -0.131892 | 0.995451 | 0.907362 | + | 18 | 1.181996 | -0.111838 | 0.996197 | 1.070584 | + | 19 | 2.276181 | -0.178840 | 0.994197 | 2.098379 | + | 20 | 2.770700 | -0.414064 | 0.985525 | 2.362630 | + | 21 | 2.938937 | -0.299994 | 0.989165 | 2.642194 | + | 22 | 3.092980 | -0.173956 | 0.994137 | 2.920044 | + | 23 | 3.276500 | -0.131000 | 0.995467 | 3.146094 | + | 24 | 4.013113 | -0.253658 | 0.991620 | 3.761580 | + | 25 | 4.201548 | -0.292557 | 0.991032 | 3.911615 | + | 26 | 4.845941 | -0.893374 | 0.970265 | 3.979132 | + | 27 | 5.317851 | -0.202685 | 0.993206 | 5.116543 | + | 28 | 5.906835 | -0.325056 | 0.987701 | 5.585778 | + | 29 | 6.298353 | -0.331909 | 0.989963 | 5.969775 | + | 30 | 7.385528 | -0.940863 | 0.964373 | 6.478185 | + | 31 | 7.607724 | -0.534600 | 0.981988 | 7.082754 | + | 32 | 7.634261 | -0.334977 | 0.987904 | 7.303336 | + | 33 | 8.297012 | -0.593120 | 0.981558 | 7.714830 | + | 34 | 8.851279 | -0.328763 | 0.988100 | 8.526428 | + | 35 | 9.039092 | -0.594341 | 0.981395 | 8.455808 | + | 36 | 9.162807 | -0.773712 | 0.974092 | 8.409140 | + | 37 | 10.673016 | -0.632643 | 0.978608 | 10.053906 | + | 38 | 10.898890 | -0.501036 | 0.982525 | 10.406610 | + | 39 | 11.204311 | -0.583569 | 0.981060 | 10.631795 | + | 40 | 12.079935 | -1.137677 | 0.958353 | 10.989639 | + | 41 | 12.395149 | -0.926756 | 0.968573 | 11.497518 | + | 42 | 13.209429 | -0.818146 | 0.969025 | 12.416625 | + | 43 | 14.219790 | -1.223207 | 0.956292 | 13.050047 | + | 44 | 14.545932 | -0.927083 | 0.964026 | 13.652200 | + | 45 | 14.635651 | -0.986419 | 0.966563 | 13.682215 | + | 46 | 15.070108 | -0.530710 | 0.976855 | 14.551681 | + | 47 | 15.901442 | -1.389400 | 0.923374 | 14.618506 | + | 48 | 16.177136 | -1.101828 | 0.907287 | 15.177462 | + | 49 | 17.898101 | -0.806423 | 0.943111 | 17.137555 | + | 50 | 18.010962 | -1.296925 | 0.903319 | 16.839424 | + | 51 | 18.169981 | -1.191205 | 0.901220 | 17.096442 | + | 52 | 18.956863 | -1.188414 | 0.915060 | 17.869393 | + | 53 | 19.756184 | -1.683141 | 0.892639 | 18.253748 | + | 54 | 20.444784 | -1.311374 | 0.894171 | 19.272190 | + | 55 | 20.763338 | -1.080388 | 0.928287 | 19.760428 | + | 56 | 21.640904 | -1.108384 | 0.659564 | 20.909853 | + | 57 | 23.453527 | -1.951825 | 0.450435 | 22.574358 | + | 58 | 24.155178 | -0.820035 | 0.772391 | 23.521791 | + | 59 | 24.234312 | -2.067875 | 0.715813 | 22.754101 | + | 60 | 25.359132 | -1.739147 | 0.625186 | 24.271841 | + | 61 | 25.891416 | -1.698461 | 0.659017 | 24.772101 | + | 62 | 27.880552 | -1.837937 | 0.515470 | 26.933150 | + | 63 | 28.002864 | -1.833324 | 0.673296 | 26.768494 | + | 64 | 31.410021 | -1.569940 | 0.534003 | 30.571668 | + | 65 | 32.348984 | -1.828319 | 0.343381 | 31.721174 | + | 66 | 33.269645 | -1.375985 | 0.364396 | 32.768242 | + | 67 | 33.273742 | -2.258342 | 0.357328 | 32.466774 | + | 68 | 33.997635 | -1.574688 | 0.565378 | 33.107341 | + | 69 | 34.218836 | -1.208544 | 0.467715 | 33.653582 | + | 70 | 34.373682 | -1.781429 | 0.432391 | 33.603408 | + | 71 | 34.769538 | -2.106600 | 0.363585 | 34.003610 | + | 72 | 36.928726 | -1.418991 | 0.464805 | 36.269172 | + | 73 | 38.534918 | -2.411823 | 0.268591 | 37.887124 | + | 74 | 38.628958 | -2.277451 | 0.446675 | 37.611676 | + | 75 | 39.234114 | -2.308220 | 0.232579 | 38.697270 | + | 76 | 41.707576 | -1.846517 | 0.276404 | 41.197191 | + | 77 | 42.178156 | -1.994428 | 0.189954 | 41.799305 | + | 78 | 43.039462 | -2.479149 | 0.190700 | 42.566689 | + | 79 | 43.129448 | -1.745579 | 0.256888 | 42.681029 | + | 80 | 45.336809 | -2.320440 | 0.156873 | 44.972795 | + | 81 | 46.096143 | -2.098523 | 0.247764 | 45.576205 | + | 82 | 48.543998 | -3.097341 | 0.137333 | 48.118630 | + | 83 | 48.861005 | -2.698261 | 0.240514 | 48.212034 | + | 84 | 50.014331 | -3.524276 | 0.142611 | 49.511729 | + | 85 | 51.339326 | -2.341273 | 0.144748 | 51.000431 | + | 86 | 52.366317 | -2.906072 | 0.156825 | 51.910572 | + | 87 | 54.323252 | -3.224822 | 0.208449 | 53.651041 | + | 88 | 56.002797 | -2.458747 | 0.132726 | 55.676457 | + | 89 | 56.087255 | -2.535486 | 0.154896 | 55.694518 | + | 90 | 57.617764 | -2.654888 | 0.172444 | 57.159943 | + | 91 | 58.469898 | -3.117932 | 0.135590 | 58.047139 | + | 92 | 59.170830 | -2.394126 | 0.179087 | 58.742073 | + | 93 | 61.767457 | -3.208379 | 0.096204 | 61.458799 | + | 94 | 62.111418 | -2.156719 | 0.186573 | 61.709032 | + | 95 | 62.910058 | -3.056028 | 0.111395 | 62.569631 | + | 96 | 64.703073 | -2.553526 | 0.094963 | 64.460583 | + | 97 | 65.490926 | -2.899441 | 0.149059 | 65.058737 | + | 98 | 68.523907 | -2.820393 | 0.137031 | 68.137426 | + | 99 | 73.509793 | -2.162913 | 0.094994 | 73.304329 | + | 100 | 76.476788 | -2.843796 | 0.099559 | 76.193662 | + | 101 | 84.629470 | -3.449384 | 0.053311 | 84.445578 | + | 102 | 86.145343 | -1.739599 | 0.065626 | 86.031180 | + | 103 | 99.826755 | -3.165573 | 0.225115 | 99.114136 | + | 104 | 100.359881 | -3.416837 | 0.199908 | 99.676828 | + | 105 | 101.212781 | -3.292517 | 0.137171 | 100.761144 | + | 106 | 101.400838 | -3.160614 | 0.152978 | 100.917335 | + | 107 | 101.478002 | -3.049558 | 0.151243 | 101.016779 | + | 108 | 102.499243 | -3.431324 | 0.138794 | 102.022995 | + | 109 | 105.055246 | -2.380003 | 0.101097 | 104.814634 | + | 110 | 107.079417 | -3.632381 | 0.085688 | 106.768164 | + | 111 | 110.255850 | -1.826272 | 0.051030 | 110.162655 | + | 112 | 110.845100 | -3.762785 | 0.073808 | 110.567378 | + | 113 | 129.178439 | -1.479993 | 0.114593 | 129.008842 | + | 114 | 133.140510 | -2.807322 | 0.095257 | 132.873091 | + | 115 | 144.238771 | -1.943531 | 0.090281 | 144.063308 | + | 116 | 149.737967 | -1.190461 | 0.223541 | 149.471850 | + | 117 | 278.524034 | -2.358187 | 0.388576 | 277.607700 | + | 118 | 283.259255 | -2.439261 | 0.432069 | 282.205325 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -10.955144 + G0W0 LUMO energy (eV): -0.055219 + G0W0 HOMO-LUMO gap (eV): 10.899925 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.7737057014 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.7737057014 + Tr@RPA@G0W0 total energy = -227.4004999911 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.127251 | 3.462668 | + | 2 | 0.182194 | 4.957750 | + | 3 | 0.290187 | 7.896403 | + | 4 | 0.294199 | 8.005575 | + | 5 | 0.303084 | 8.247327 | + | 6 | 0.306064 | 8.328419 | + | 7 | 0.319916 | 8.705345 | + | 8 | 0.320371 | 8.717752 | + | 9 | 0.329393 | 8.963237 | + | 10 | 0.344058 | 9.362286 | + | 11 | 0.348708 | 9.488830 | + | 12 | 0.357477 | 9.727434 | + | 13 | 0.359686 | 9.787545 | + | 14 | 0.363298 | 9.885833 | + | 15 | 0.363920 | 9.902759 | + | 16 | 0.369410 | 10.052147 | + | 17 | 0.372768 | 10.143524 | + | 18 | 0.385988 | 10.503264 | + | 19 | 0.392246 | 10.673546 | + | 20 | 0.394572 | 10.736844 | + | 21 | 0.396896 | 10.800103 | + | 22 | 0.400964 | 10.910796 | + | 23 | 0.405695 | 11.039528 | + | 24 | 0.418012 | 11.374685 | + | 25 | 0.421545 | 11.470814 | + | 26 | 0.426121 | 11.595346 | + | 27 | 0.428978 | 11.673079 | + | 28 | 0.433303 | 11.790764 | + | 29 | 0.436305 | 11.872467 | + | 30 | 0.436502 | 11.877823 | + | 31 | 0.440022 | 11.973602 | + | 32 | 0.440660 | 11.990957 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 3.462668 eV + -------------------------------- + 14 -> 26 = -0.084479 + 15 -> 16 = -0.677604 + 15 -> 20 = -0.153871 + + -------------------------------- + Excitation n. 2: 4.957750 eV + -------------------------------- + 14 -> 16 = 0.646523 + 14 -> 20 = 0.150407 + 15 -> 21 = 0.116960 + 15 -> 26 = 0.163188 + 15 -> 30 = 0.110413 + + -------------------------------- + Excitation n. 3: 7.896403 eV + -------------------------------- + 14 -> 19 = 0.101334 + 15 -> 17 = 0.646464 + 15 -> 22 = 0.101957 + 15 -> 25 = -0.221270 + + -------------------------------- + Excitation n. 4: 8.005575 eV + -------------------------------- + 9 -> 16 = 0.070913 + 14 -> 16 = -0.221169 + 15 -> 21 = 0.442106 + 15 -> 26 = 0.455954 + 15 -> 30 = 0.186556 + + -------------------------------- + Excitation n. 5: 8.247327 eV + -------------------------------- + 14 -> 17 = -0.127827 + 15 -> 18 = 0.623467 + 15 -> 19 = -0.125624 + 15 -> 24 = 0.221599 + 15 -> 27 = 0.098316 + 15 -> 33 = -0.072150 + + -------------------------------- + Excitation n. 6: 8.328419 eV + -------------------------------- + 13 -> 16 = 0.675893 + 13 -> 20 = 0.131547 + 15 -> 19 = -0.082721 + + -------------------------------- + Excitation n. 7: 8.705345 eV + -------------------------------- + 14 -> 26 = 0.161148 + 15 -> 16 = -0.172877 + 15 -> 20 = 0.655693 + + -------------------------------- + Excitation n. 8: 8.717752 eV + -------------------------------- + 14 -> 17 = 0.217919 + 14 -> 22 = 0.092604 + 15 -> 18 = 0.163264 + 15 -> 19 = 0.600587 + 15 -> 24 = 0.115195 + 15 -> 29 = 0.101864 + 15 -> 33 = 0.079020 + 15 -> 35 = -0.078359 + + -------------------------------- + Excitation n. 9: 8.963237 eV + -------------------------------- + 9 -> 26 = -0.102551 + 9 -> 30 = -0.075569 + 10 -> 16 = -0.097625 + 11 -> 16 = -0.634487 + 11 -> 20 = -0.147997 + 14 -> 21 = 0.115450 + 14 -> 26 = 0.116910 + 15 -> 20 = -0.088781 + + -------------------------------- + Excitation n. 10: 9.362286 eV + -------------------------------- + 10 -> 16 = 0.381351 + 10 -> 20 = 0.100812 + 11 -> 16 = -0.206993 + 14 -> 21 = -0.340894 + 14 -> 26 = -0.341994 + 14 -> 30 = -0.178028 + 15 -> 20 = 0.139285 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 10.899925 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 3.462668 3.137134 -0.325533 1.027634 + 2 4.957750 4.551739 -0.406011 1.033529 + 3 7.896403 7.861289 -0.035114 1.004013 + 4 8.005575 7.888819 -0.116756 1.008947 + 5 8.247327 8.218993 -0.028334 1.002904 + 6 8.328419 8.123169 -0.205249 1.024522 + 7 8.705345 8.655506 -0.049839 1.004948 + 8 8.717752 8.654766 -0.062986 1.007480 + 9 8.963237 8.588114 -0.375123 1.030837 + 10 9.362286 9.075753 -0.286532 1.024347 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.101887 | 2.772478 | + | 2 | 0.155619 | 4.234598 | + | 3 | 0.184244 | 5.013526 | + | 4 | 0.228758 | 6.224825 | + | 5 | 0.284808 | 7.750017 | + | 6 | 0.285047 | 7.756526 | + | 7 | 0.293045 | 7.974150 | + | 8 | 0.293265 | 7.980149 | + | 9 | 0.312464 | 8.502568 | + | 10 | 0.318519 | 8.667348 | + | 11 | 0.324269 | 8.823822 | + | 12 | 0.325087 | 8.846079 | + | 13 | 0.339440 | 9.236646 | + | 14 | 0.355673 | 9.678347 | + | 15 | 0.358456 | 9.754093 | + | 16 | 0.359015 | 9.769289 | + | 17 | 0.370037 | 10.069214 | + | 18 | 0.370178 | 10.073050 | + | 19 | 0.383564 | 10.437296 | + | 20 | 0.390774 | 10.633497 | + | 21 | 0.393054 | 10.695547 | + | 22 | 0.394473 | 10.734159 | + | 23 | 0.400669 | 10.902767 | + | 24 | 0.409448 | 11.141649 | + | 25 | 0.415504 | 11.306434 | + | 26 | 0.416422 | 11.331422 | + | 27 | 0.419651 | 11.419287 | + | 28 | 0.421367 | 11.465978 | + | 29 | 0.425805 | 11.586751 | + | 30 | 0.425979 | 11.591475 | + | 31 | 0.428621 | 11.663360 | + | 32 | 0.431523 | 11.742342 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 2.772478 eV + -------------------------------- + 14 -> 26 = 0.091055 + 14 -> 30 = 0.078825 + 15 -> 16 = 0.670910 + 15 -> 20 = 0.164335 + + -------------------------------- + Excitation n. 2: 4.234598 eV + -------------------------------- + 14 -> 16 = -0.634620 + 14 -> 20 = -0.152180 + 15 -> 21 = -0.130628 + 15 -> 26 = -0.175341 + 15 -> 30 = -0.131356 + + -------------------------------- + Excitation n. 3: 5.013526 eV + -------------------------------- + 12 -> 21 = -0.089384 + 12 -> 26 = -0.138161 + 12 -> 30 = -0.120169 + 13 -> 16 = -0.656873 + 13 -> 20 = -0.168082 + 13 <- 16 = -0.088714 + + -------------------------------- + Excitation n. 4: 6.224825 eV + -------------------------------- + 12 -> 16 = -0.610746 + 12 -> 20 = -0.165690 + 13 -> 21 = -0.144140 + 13 -> 26 = -0.210575 + 13 -> 30 = -0.169232 + 13 -> 40 = -0.082381 + + -------------------------------- + Excitation n. 5: 7.750017 eV + -------------------------------- + 14 -> 19 = -0.106937 + 15 -> 17 = -0.635680 + 15 -> 22 = -0.079874 + 15 -> 25 = 0.233988 + 15 -> 28 = -0.076873 + + -------------------------------- + Excitation n. 6: 7.756526 eV + -------------------------------- + 9 -> 16 = -0.106093 + 14 -> 16 = 0.239294 + 15 -> 21 = -0.418478 + 15 -> 26 = -0.451313 + 15 -> 30 = -0.192341 + + -------------------------------- + Excitation n. 7: 7.974150 eV + -------------------------------- + 14 -> 17 = -0.107026 + 15 -> 18 = 0.599247 + 15 -> 24 = 0.274660 + 15 -> 27 = 0.111280 + 15 -> 33 = -0.101441 + + -------------------------------- + Excitation n. 8: 7.980149 eV + -------------------------------- + 9 -> 21 = -0.081693 + 9 -> 26 = -0.124470 + 9 -> 30 = -0.099569 + 10 -> 16 = -0.170896 + 11 -> 16 = -0.585932 + 11 -> 20 = -0.148184 + 14 -> 21 = 0.142446 + 14 -> 26 = 0.175371 + 14 -> 30 = 0.101124 + + -------------------------------- + Excitation n. 9: 8.502568 eV + -------------------------------- + 14 -> 17 = -0.220514 + 14 -> 22 = -0.107668 + 14 -> 25 = 0.074699 + 15 -> 18 = -0.079282 + 15 -> 19 = -0.600679 + 15 -> 24 = -0.108500 + 15 -> 27 = 0.077805 + 15 -> 29 = -0.120683 + 15 -> 33 = -0.094243 + 15 -> 35 = 0.109331 + + -------------------------------- + Excitation n. 10: 8.667348 eV + -------------------------------- + 14 -> 26 = -0.113718 + 15 -> 16 = 0.177328 + 15 -> 20 = -0.667736 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 10.899925 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 2.772478 2.380746 -0.391733 1.028447 + 2 4.234598 3.754658 -0.479940 1.034252 + 3 5.013526 4.466155 -0.547371 1.033519 + 4 6.224825 5.613527 -0.611298 1.038461 + 5 7.750017 7.699506 -0.050510 1.004796 + 6 7.756526 7.603515 -0.153011 1.010447 + 7 7.974150 7.911030 -0.063120 1.004523 + 8 7.980149 7.478472 -0.501677 1.033735 + 9 8.502568 8.408879 -0.093689 1.009022 + 10 8.667348 8.624810 -0.042538 1.004312 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@G0W0 correlation energy (singlet) = -0.6379658819 + Tr@BSE@G0W0 correlation energy (triplet) = -0.1364193999 + Tr@BSE@G0W0 correlation energy = -0.7743852818 + Tr@BSE@G0W0 total energy = -227.4011795715 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 4033.467 seconds + + Total CPU time for QuAcK = 4130.901 seconds +