From 45dbc8de8e6df6a12902a5a6db69291dc6b211bc Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 8 Jun 2020 20:54:51 +0200 Subject: [PATCH] Done with results --- BSEdyn.tex | 117 +- Data/acrolein_aVDZ.out | 5191 +++++++++++++++++++++++++++++++++++++ Data/diacetylene_aVDZ.out | 4084 +++++++++++++++++++++++++++++ 3 files changed, 9316 insertions(+), 76 deletions(-) create mode 100644 Data/acrolein_aVDZ.out create mode 100644 Data/diacetylene_aVDZ.out diff --git a/BSEdyn.tex b/BSEdyn.tex index 383cc8d..fd05042 100644 --- a/BSEdyn.tex +++ b/BSEdyn.tex @@ -733,6 +733,28 @@ All the static and dynamic BSE calculations have been performed with the softwar } \begin{ruledtabular} \begin{tabular}{llddddddddd} + & & \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)} \\ + \cline{3-5} \cline{6-8} \cline{9-11} + State & Nature & \tabc{$\Om{s}{\stat}$} & \tabc{$\Delta\Om{s}{\dyn}$(dTDA)} & \tabc{$\Delta\Om{s}{\dyn}$} + & \tabc{$\Om{s}{\stat}$} & \tabc{$\Delta\Om{s}{\dyn}$(dTDA)} & \tabc{$\Delta\Om{s}{\dyn}$} + & \tabc{$\Om{s}{\stat}$} & \tabc{$\Delta\Om{s}{\dyn}$(dTDA)} & \tabc{$\Delta\Om{s}{\dyn}$} \\ + \hline + $^1\Pi_g(n \ra \pis)$ & Val. & 9.90 & -0.32 & -0.31 & 9.92 & -0.40 & -0.42 & 10.01 & -0.42 & -0.42 \\ + $^1\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.70 & -0.33 & -0.34 & 9.61 & -0.42 & -0.40 & 9.69 & -0.44 & -0.44 \\ + $^1\Delta_u(\pi \ra \pis)$ & Val. & 10.37 & -0.31 & -0.31 & 10.27 & -0.39 & -0.40 & 10.34 & -0.41 & -0.40 \\ + $^1\Sigma_g^+$(R) & Ryd. & 15.67 & -0.17 & -0.12 & 15.04 & -0.21 & -0.10 & 14.72 & -0.21 & -0.16 \\ + $^1\Pi_u$(R) & Ryd. & 15.00 & -0.21 & -0.21 & 14.75 & -0.27 & -0.26 & 14.72 & -0.29 & -0.26 \\ + $^1\Sigma_u^+$(R) & Ryd. & 22.88\fnm[1] & -0.15 & -0.21 & 19.03 & -0.08 & -0.06 & 16.78 & -0.06 & -0.07 \\ + $^1\Pi_u$(R) & Ryd. & 23.62\fnm[1] & -0.11 & -0.10 & 19.15 & -0.11 & -0.13 & 16.93 & -0.09 & -0.09 \\ + \\ + $^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 8.69 & -0.80 & -0.72 & 8.91 & -0.97 & -0.53 & 9.06 & -1.01 & -0.80 \\ + $^3\Pi_g(n \ra \pis)$ & Val. & 9.09 & -0.41 & -0.29 & 9.31 & -0.54 & -0.14 & 9.43 & -0.57 & -0.34 \\ + $^3\Delta_u(\pi \ra \pis)$ & Val. & 9.49 & -0.73 & -0.62 & 9.62 & -0.89 & -0.59 & 9.74 & -0.93 & -0.99 \\ + $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & 10.29 & -0.65 & -0.54 & 10.34 & -0.79 & -0.43 & 10.45 & -0.82 & -0.51 \\ + \hline + \\ & & \mc{3}{c}{aug-cc-pVDZ ($\Eg^{\GW} = 19.49$ eV)} & \mc{3}{c}{aug-cc-pVTZ ($\Eg^{\GW} = 19.20$ eV)} & \mc{3}{c}{aug-cc-pVQZ ($\Eg^{\GW} = 19.00$ eV)} \\ @@ -755,44 +777,10 @@ All the static and dynamic BSE calculations have been performed with the softwar $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & 10.71 & -0.81 & -0.68 & 10.89 & -0.82 & -0.30 & 11.00 & -0.83 & -0.53 \\ \end{tabular} \end{ruledtabular} + \fnt[1]{Excitation energy larger than the fundamental gap.} \end{table*} \end{squeezetable} -%%%% TABLE I %%% -%\begin{squeezetable} -%\begin{table*} -% \caption{ -% Singlet and triplet excitation energies (in eV) of \ce{N2} computed at the BSE@{\GOWO}@HF level for various basis sets. -% \label{tab:N2} -% } -% \begin{ruledtabular} -% \begin{tabular}{lddddddddd} -% & \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)} \\ -% \cline{2-4} \cline{5-7} \cline{8-10} -% State & \tabc{$\Om{s}{\stat}$} & \tabc{$\Delta\Om{s}{\dyn}$(dTDA)} & \tabc{$\Delta\Om{s}{\dyn}$} -% & \tabc{$\Om{s}{\stat}$} & \tabc{$\Delta\Om{s}{\dyn}$(dTDA)} & \tabc{$\Delta\Om{s}{\dyn}$} -% & \tabc{$\Om{s}{\stat}$} & \tabc{$\Delta\Om{s}{\dyn}$(dTDA)} & \tabc{$\Delta\Om{s}{\dyn}$} \\ -% \hline -% $^1\Pi_g(n \ra \pis)$ & 9.90 & -0.32 & -0.31 & 9.92 & -0.40 & -0.42 & 10.01 & -0.42 & -0.42 \\ -% $^1\Sigma_u^-(\pi \ra \pis)$ & 9.70 & -0.33 & -0.34 & 9.61 & -0.42 & -0.40 & 9.69 & -0.44 & -0.44 \\ -% $^1\Delta_u(\pi \ra \pis)$ & 10.37 & -0.31 & -0.31 & 10.27 & -0.39 & -0.40 & 10.34 & -0.41 & -0.40 \\ -% $^1\Sigma_g^+$(R) & 15.67 & -0.17 & -0.12 & 15.04 & -0.21 & -0.10 & 14.72 & -0.21 & -0.16 \\ -% $^1\Pi_u$(R) & 15.00 & -0.21 & -0.21 & 14.75 & -0.27 & -0.26 & 14.72 & -0.29 & -0.26 \\ -% $^1\Sigma_u^+$(R) & 22.88\fnm[1] & -0.15 & -0.21 & 19.03 & -0.08 & -0.06 & 16.78 & -0.06 & -0.07 \\ -% $^1\Pi_u$(R) & 23.62\fnm[1] & -0.11 & -0.10 & 19.15 & -0.11 & -0.13 & 16.93 & -0.09 & -0.09 \\ -% \\ -% $^3\Sigma_u^+(\pi \ra \pis)$ & 8.69 & -0.80 & -0.72 & 8.91 & -0.97 & -0.53 & 9.06 & -1.01 & -0.80 \\ -% $^3\Pi_g(n \ra \pis)$ & 9.09 & -0.41 & -0.29 & 9.31 & -0.54 & -0.14 & 9.43 & -0.57 & -0.34 \\ -% $^3\Delta_u(\pi \ra \pis)$ & 9.49 & -0.73 & -0.62 & 9.62 & -0.89 & -0.59 & 9.74 & -0.93 & -0.99 \\ -% $^3\Sigma_u^-(\pi \ra \pis)$ & 10.29 & -0.65 & -0.54 & 10.34 & -0.79 & -0.43 & 10.45 & -0.82 & -0.51 \\ -% \end{tabular} -% \end{ruledtabular} -% \fnt[1]{Excitation energy larger than the fundamental gap.} -%\end{table*} -%\end{squeezetable} - First, we investigate the basis set dependency of the dynamical correction as well as the validity of the dTDA (which corresponds to neglecting the dynamical correction originating from the anti-resonant part of the BSE Hamiltonian). Note that, in the present calculations, the zeroth-order Hamiltonian is always the ``full'' BSE static Hamiltonian, \ie, without TDA. The singlet and triplet excitation energies of the nitrogen molecule \ce{N2} computed at the BSE@{\GOWO}@HF level for the aug-cc-pVDZ, aug-cc-pVTZ, and aug-cc-pVQZ basis sets are reported in Table \ref{tab:N2}, where we also report the $GW$ gap, $\Eg^{\GW}$, to show that each corrected transition is well below this gap. @@ -905,7 +893,7 @@ In accordance with the success of the dTDA, the remaining calculations of the pr \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{8-13} %\cline{13-17} + \cline{4-8} \cline{9-13} %\cline{13-17} 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} \\ @@ -974,8 +962,8 @@ As one can see in Tables \ref{tab:BigTabSi} and \ref{tab:BigTabTr}, the value of Moreover, we have observed that an iterative, self-consistent resolution [where the dynamically-corrected excitation energies are re-injected in Eq.~\eqref{eq:Om1}] yields basically the same results as its (cheaper) renormalized version. %%% TABLE I %%% -%\begin{squeezetable} -\begin{table*} +\begin{squeezetable} +\begin{table} \caption{ Singlet excitation energies (in eV) for various molecules obtained with the aug-cc-pVDZ basis set computed at various levels of theory. The dynamical correction is computed in the dTDA. @@ -985,52 +973,29 @@ Moreover, we have observed that an iterative, self-consistent resolution [where \begin{tabular}{llldddddd} & & & \mc{5}{c}{BSE@{\GOWO}@HF} \\ \cline{4-8} - Mol. & State & Nature & \tabc{$\Eg^{\GW}$} & \tabc{$\Om{s}{\stat}$} & \tabc{$\Om{s}{\dyn}$} & \tabc{$\Delta\Om{s}{\dyn}$} & \tabc{$Z_{s}$} & \tabc{TBE} \\ + 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. & \\ + 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 \\ \\ - butadiene & $^1B_u(\pi \ra \pis)$ & Val. & 9.88 & 6.25 & 6.13 & -0.12 & 1.019 \\ - & $^1A_g(\pi \ra \pis)$ & Val. & & 6.88 & 6.86 & -0.03 & 1.003 \\ - & $^3B_u(\pi \ra \pis)$ & Val. & & 5.09 & 4.61 & -0.48 & 1.054 \\ + 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 \\ \\ - diacetylene & $^1\Sigma_u^-(\pi \ra \pis)$ & Val. \\ - & $^1\Delta_u(\pi \ra \pis)$ & Val. \\ - & $^3\Sigma_u^+(\pi \ra \pis)$ & Val. \\ - & $^3\Delta_u(\pi \ra \pis)$ & Val. \\ + 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 \\ \\ - glyoxal & $^1A_u(n \ra \pis)$ & Val. & 10.90 & 3.46 & 3.14 & -0.33 & 1.028 \\ - & $^1B_g(n \ra \pis)$ & Val. & & 4.96 & 4.55 & -0.41 & 1.034 \\ - & $^1B_g(n \ra \pis)$ & Val. & & & & & \\ - & $^1B_u(n \ra 3p)$ & Ryd. & & & & & \\ - & $^3A_u(n \ra \pis)$ & Val. & & 3.94 & 3.57 & -0.37 & 1.045 \\ - & $^3B_g(n \ra \pis)$ & Val. & & 5.70 & 5.30 & -0.40 & 1.051 \\ - & $^3B_u(\pi \ra \pis)$ & Val. & & 6.69 & 6.07 & -0.62 & 1.057 \\ + 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. & 7.66 & 7.51 & -0.15 & 1.019 & 7.13 \\ - & $^3B_2(\pi \ra \pis)$ & Val. & 6.52 & 6.11 & -0.41 & 1.042 & 5.52 \\ + streptocyanine & $^1B_2(\pi \ra \pis)$ & Val. & 13.79 & 7.66 & 7.51 & -0.15 & 1.019 & 7.14 \\ \end{tabular} \end{ruledtabular} -\end{table*} -%\end{squeezetable} +\end{table} +\end{squeezetable} -%%% TABLE III %%% -%\begin{table} -% \caption{ -% Excitation energies (in eV) of CN3 obtained with the aug-cc-pVDZ basis set at various levels of theory. -% %$\Eg^{\GW} = 13.79$ eV. -% \label{tab:CN3} -% } -% \begin{ruledtabular} -% \begin{tabular}{lcc} -% & \mc{2}{c}{Excitation} \\ -% Method & $^1B_2(\pi \ra \pis)$ & $^3B_2(\pi \ra \pis)$ \\ -% \hline -% BSE@{\GOWO}@HF & 7.66 & 6.52 \\ -% dBSE(TDA)@{\GOWO}@HF & 7.51 & 6.11 \\ -% FCI & 7.14 & 5.47 \\ -% \end{tabular} -% \end{ruledtabular} -%\end{table} %%%%%%%%%%%%%%%%%%%%%%%% \section{Conclusion} diff --git a/Data/acrolein_aVDZ.out b/Data/acrolein_aVDZ.out new file mode 100644 index 0000000..684701f --- /dev/null +++ b/Data/acrolein_aVDZ.out @@ -0,0 +1,5191 @@ + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 8 + ---------------------- + + ---------------------- +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: -1.1164507200 -0.6834878300 0.0000000000 + Atom n. 2 + Z = 6.0000000000 + Atom coordinates: 1.2064784700 0.8371456400 0.0000000000 + Atom n. 3 + Z = 6.0000000000 + Atom coordinates: 3.4683105900 -0.2887263600 0.0000000000 + Atom n. 4 + Z = 8.0000000000 + Atom coordinates: -3.2366641500 0.1918720300 0.0000000000 + Atom n. 5 + Z = 1.0000000000 + Atom coordinates: -0.8061385800 -2.7474733800 0.0000000000 + Atom n. 6 + Z = 1.0000000000 + Atom coordinates: 0.9869981300 2.8661351100 0.0000000000 + Atom n. 7 + Z = 1.0000000000 + Atom coordinates: 5.2093086400 0.7744356000 0.0000000000 + Atom n. 8 + Z = 1.0000000000 + Atom coordinates: 3.6095155900 -2.3300074900 0.0000000000 + + ------------------ + Nuclear repulsion energy = 103.1886512969 + ------------------ + + 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 + 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 + ------------------ + 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 56 + ------------------ + + ------------------ + Number of basis functions 136 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 6 C -0.590800 -0.361686 0.000000 + 2 6 C 0.638441 0.442998 0.000000 + 3 6 C 1.835351 -0.152787 0.000000 + 4 8 O -1.712769 0.101534 0.000000 + 5 1 H -0.426590 -1.453900 0.000000 + 6 1 H 0.522297 1.516693 0.000000 + 7 1 H 2.756648 0.409814 0.000000 + 8 1 H 1.910074 -1.232987 0.000000 +----------------------------------------------------------------------- + + +Nuclear repulsion : +103.188643824 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-4 S -1.1165 -0.6835 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 -1.1165 -0.6835 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 -1.1165 -0.6835 0.0000 5.50000000e-01 1.00000000e+00 + + 1.51000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 26-29 S 1.2065 0.8371 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 1.2065 0.8371 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 1.2065 0.8371 0.0000 5.50000000e-01 1.00000000e+00 + + 1.51000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 51-54 S 3.4683 -0.2887 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 + + +----------------------------------------------------------------------- + 55-63 P 3.4683 -0.2887 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 + + +----------------------------------------------------------------------- + 64-75 D 3.4683 -0.2887 0.0000 5.50000000e-01 1.00000000e+00 + + 1.51000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 76-79 S -3.2367 0.1919 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 -3.2367 0.1919 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 -3.2367 0.1919 0.0000 1.18500000e+00 1.00000000e+00 + + 3.32000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +101-103S -0.8061 -2.7475 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 -0.8061 -2.7475 0.0000 7.27000000e-01 1.00000000e+00 + + 1.41000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +110-112S 0.9870 2.8661 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 0.9870 2.8661 0.0000 7.27000000e-01 1.00000000e+00 + + 1.41000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +119-121S 5.2093 0.7744 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 + + +----------------------------------------------------------------------- +122-127P 5.2093 0.7744 0.0000 7.27000000e-01 1.00000000e+00 + + 1.41000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +128-130S 3.6095 -2.3300 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 + + +----------------------------------------------------------------------- +131-136P 3.6095 -2.3300 0.0000 7.27000000e-01 1.00000000e+00 + + 1.41000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + +1574 significant shell pairs computed in 0.166316 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 +Computed ERIs in 52.987306 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 33.355 seconds + + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 1 | -146.9391408834 | 0.965728 | 0.042569 | + | 2 | -158.5658838307 | 1.819848 | 0.009258 | + | 3 | -212.8230729927 | 1.208459 | 0.055871 | + | 4 | -185.8976516808 | 0.424051 | 0.030392 | + | 5 | -189.7932841876 | 0.608932 | 0.045240 | + | 6 | -198.0812861790 | 0.497361 | 0.286742 | + | 7 | -190.2729791270 | 0.114674 | 0.428730 | + | 8 | -190.7352022382 | 0.041832 | 0.431562 | + | 9 | -190.8246722930 | 0.010553 | 0.432575 | + | 10 | -190.7833524572 | 0.002762 | 0.431953 | + | 11 | -190.7847615891 | 0.000662 | 0.431543 | + | 12 | -190.7925617295 | 0.000261 | 0.431900 | + | 13 | -190.7893959103 | 0.000111 | 0.431789 | + | 14 | -190.7904948344 | 0.000045 | 0.431791 | + | 15 | -190.7902233656 | 0.000026 | 0.431793 | + | 16 | -190.7902233908 | 0.000004 | 0.431792 | + | 17 | -190.7902395456 | 0.000002 | 0.431791 | + | 18 | -190.7902380231 | 0.000001 | 0.431792 | + | 19 | -190.7902360906 | 0.000000 | 0.431792 | + | 20 | -190.7902385110 | 0.000000 | 0.431792 | + | 21 | -190.7902371872 | 0.000000 | 0.431792 | + | 22 | -190.7902374484 | 0.000000 | 0.431792 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -462.9168544263 + Kinetic energy = 190.4855427231 + Potential energy = -653.4023971494 + ----------------------------------------- + Two-electron energy = 168.9379656810 + Coulomb energy 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1.76914511 + 99 1.84733064 + 100 1.85607125 + 101 1.89104632 + 102 1.93263234 + 103 1.99432438 + 104 2.02565835 + 105 2.04677693 + 106 2.06794228 + 107 2.13715049 + 108 2.15062382 + 109 2.18163598 + 110 2.18773772 + 111 2.20087430 + 112 2.25446774 + 113 2.32540582 + 114 2.38590128 + 115 2.40102827 + 116 2.45010254 + 117 2.47535945 + 118 2.60375516 + 119 2.63908389 + 120 2.73764146 + 121 2.76746029 + 122 2.83375552 + 123 2.94018676 + 124 3.19000719 + 125 3.29945309 + 126 3.60916758 + 127 3.73133513 + 128 3.77051283 + 129 3.81231821 + 130 3.98054258 + 131 4.08994031 + 132 4.91306455 + 133 5.33242264 + 134 5.55759528 + 135 5.66990162 + 136 10.49654204 + + Total CPU time for RHF = 10.132 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 163.941 seconds + + + ************************************************ + | One-shot G0W0 calculation | + ************************************************ + + + + *** Quasiparticle energies obtained by linearization *** + + ------------------------------------------------------------------------------- + One-shot G0W0 calculation + ------------------------------------------------------------------------------- + | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | + ------------------------------------------------------------------------------- + | 1 | -559.703198 | 17.356851 | 0.771992 | -546.303853 | + | 2 | -308.706270 | 10.632652 | 0.841474 | -299.759174 | + | 3 | -306.946141 | 11.146249 | 0.817959 | -297.828963 | + | 4 | -306.534727 | 11.170480 | 0.826583 | -297.301394 | + | 5 | -38.000805 | 5.732445 | 0.197050 | -36.871229 | + | 6 | -29.756837 | 3.632400 | 0.405326 | -28.284530 | + | 7 | -24.235934 | 2.381493 | 0.853095 | -22.204295 | + | 8 | -21.524917 | 1.659647 | 0.900503 | -20.030399 | + | 9 | -18.367523 | 1.713291 | 0.905246 | -16.816573 | + | 10 | -18.214491 | 1.443793 | 0.907300 | -16.904537 | + | 11 | -16.515042 | 1.299312 | 0.919383 | -15.320477 | + | 12 | -15.291342 | 0.815607 | 0.926814 | -14.535426 | + | 13 | -14.796227 | 0.769932 | 0.909516 | -14.095962 | + | 14 | -11.755282 | 1.435736 | 0.916885 | -10.438877 | + | 15 | -10.919675 | -0.075577 | 0.932765 | -10.990171 | + | 16 | 0.829975 | -0.151643 | 0.994148 | 0.679219 | + | 17 | 1.150568 | -0.127886 | 0.995286 | 1.023285 | + | 18 | 1.376967 | -0.108683 | 0.995942 | 1.268725 | + | 19 | 1.782350 | -0.955218 | 0.953690 | 0.871367 | + | 20 | 1.840152 | -0.074307 | 0.997187 | 1.766054 | + | 21 | 2.599534 | -0.352423 | 0.985696 | 2.252152 | + | 22 | 2.909770 | -0.196037 | 0.992922 | 2.715121 | + | 23 | 3.490976 | -0.202813 | 0.992697 | 3.289644 | + | 24 | 3.525625 | -0.344013 | 0.987542 | 3.185898 | + | 25 | 3.978549 | -0.530074 | 0.979159 | 3.459522 | + | 26 | 4.121759 | -0.263001 | 0.990042 | 3.861377 | + | 27 | 4.220226 | -0.229360 | 0.991761 | 3.992756 | + | 28 | 4.286262 | -0.294800 | 0.989393 | 3.994590 | + | 29 | 4.543032 | -0.333366 | 0.988118 | 4.213627 | + | 30 | 5.051619 | -0.289791 | 0.989150 | 4.764972 | + | 31 | 5.637612 | -0.379624 | 0.985976 | 5.263312 | + | 32 | 6.295812 | -1.193718 | 0.954727 | 5.156137 | + | 33 | 6.460960 | -0.297532 | 0.989038 | 6.166689 | + | 34 | 7.640977 | -0.478853 | 0.983601 | 7.169976 | + | 35 | 7.699996 | -0.561648 | 0.979265 | 7.149994 | + | 36 | 8.045363 | -0.622597 | 0.973362 | 7.439351 | + | 37 | 8.374124 | -0.757562 | 0.973599 | 7.636562 | + | 38 | 9.270363 | -0.795860 | 0.972744 | 8.496196 | + | 39 | 9.357815 | -0.514069 | 0.981163 | 8.853430 | + | 40 | 9.651793 | -0.721692 | 0.971946 | 8.950347 | + | 41 | 10.019455 | -0.767512 | 0.973008 | 9.272660 | + | 42 | 10.757777 | -0.681224 | 0.975153 | 10.093480 | + | 43 | 10.759090 | -0.749554 | 0.973541 | 10.029369 | + | 44 | 11.437230 | -0.771668 | 0.971719 | 10.687385 | + | 45 | 11.764678 | -0.765508 | 0.972161 | 11.020482 | + | 46 | 12.033528 | -0.983857 | 0.955823 | 11.093135 | + | 47 | 12.857877 | -0.764479 | 0.970173 | 12.116200 | + | 48 | 13.587128 | -0.770228 | 0.967517 | 12.841919 | + | 49 | 13.659949 | -1.222111 | 0.938283 | 12.513263 | + | 50 | 14.474362 | -0.844588 | 0.957636 | 13.665554 | + | 51 | 14.745511 | -1.082012 | 0.951859 | 13.715589 | + | 52 | 15.097854 | -1.217907 | 0.941430 | 13.951279 | + | 53 | 15.611879 | -0.736232 | 0.952530 | 14.910596 | + | 54 | 15.996405 | -0.972884 | 0.895670 | 15.125022 | + | 55 | 16.302277 | -1.131063 | 0.781182 | 15.418711 | + | 56 | 16.364668 | -0.842435 | 0.871069 | 15.630849 | + | 57 | 16.569589 | -1.092542 | 0.857924 | 15.632271 | + | 58 | 17.460781 | -1.610075 | 0.866356 | 16.065883 | + | 59 | 17.811681 | -1.228957 | 0.862164 | 16.752118 | + | 60 | 17.921379 | -1.121516 | 0.669474 | 17.170553 | + | 61 | 18.255495 | -1.268077 | 0.810010 | 17.228339 | + | 62 | 18.992863 | -1.268942 | 0.895417 | 17.856631 | + | 63 | 20.084879 | -1.242416 | 0.793327 | 19.099238 | + | 64 | 20.517597 | -1.178283 | 0.739566 | 19.646179 | + | 65 | 21.272537 | -1.614414 | 0.793937 | 19.990795 | + | 66 | 21.918603 | -1.389870 | 0.752233 | 20.873098 | + | 67 | 22.117551 | -2.144796 | 0.651064 | 20.721152 | + | 68 | 22.288183 | -1.639108 | 0.584762 | 21.329695 | + | 69 | 22.924798 | -1.382593 | 0.674656 | 21.992023 | + | 70 | 22.936127 | -1.638657 | 0.642811 | 21.882780 | + | 71 | 23.466298 | -1.437454 | 0.687989 | 22.477345 | + | 72 | 24.339256 | -1.183630 | 0.632413 | 23.590713 | + | 73 | 24.342778 | -1.124521 | 0.654271 | 23.607037 | + | 74 | 24.806719 | -1.557913 | 0.661101 | 23.776782 | + | 75 | 26.085189 | -2.358711 | 0.457276 | 25.006608 | + | 76 | 26.175728 | -1.675861 | 0.552438 | 25.249918 | + | 77 | 29.073302 | -2.878924 | 0.402704 | 27.913947 | + | 78 | 29.913324 | -2.572207 | 0.392577 | 28.903535 | + | 79 | 30.167898 | -1.463276 | 0.529713 | 29.392783 | + | 80 | 34.016977 | -2.039956 | 0.359637 | 33.283334 | + | 81 | 34.208779 | -2.327956 | 0.335690 | 33.427308 | + | 82 | 35.228838 | -1.610798 | 0.371460 | 34.630492 | + | 83 | 35.252545 | -2.540185 | 0.336544 | 34.397662 | + | 84 | 36.628322 | -2.237304 | 0.365163 | 35.811340 | + | 85 | 37.513616 | -2.045831 | 0.339083 | 36.819910 | + | 86 | 38.369312 | -2.225694 | 0.269353 | 37.769816 | + | 87 | 39.546766 | -2.424753 | 0.204225 | 39.051570 | + | 88 | 39.831759 | -2.197688 | 0.290026 | 39.194374 | + | 89 | 41.936649 | -1.938868 | 0.260216 | 41.432124 | + | 90 | 42.406050 | -2.501809 | 0.191273 | 41.927521 | + | 91 | 42.484379 | -2.032950 | 0.245366 | 41.985561 | + | 92 | 43.271167 | -1.805571 | 0.190440 | 42.927315 | + | 93 | 43.928691 | -2.065963 | 0.233866 | 43.445532 | + | 94 | 45.428728 | -2.466986 | 0.181960 | 44.979835 | + | 95 | 46.075909 | -2.625190 | 0.154396 | 45.670592 | + | 96 | 46.546064 | -2.205967 | 0.171792 | 46.167097 | + | 97 | 47.930468 | -2.088597 | 0.179599 | 47.555358 | + | 98 | 48.140891 | -2.207021 | 0.175559 | 47.753429 | + | 99 | 50.268427 | -3.308008 | 0.154233 | 49.758222 | + | 100 | 50.506271 | -2.506999 | 0.160852 | 50.103016 | + | 101 | 51.457992 | -2.480978 | 0.159052 | 51.063387 | + | 102 | 52.589605 | -2.548914 | 0.140064 | 52.232594 | + | 103 | 54.268331 | -2.599347 | 0.131783 | 53.925781 | + | 104 | 55.120971 | -2.519910 | 0.135703 | 54.779012 | + | 105 | 55.695637 | -2.661726 | 0.136543 | 55.332197 | + | 106 | 56.271576 | -3.148188 | 0.119569 | 55.895149 | + | 107 | 58.154827 | -2.091745 | 0.188197 | 57.761167 | + | 108 | 58.521455 | -2.537957 | 0.131667 | 58.187291 | + | 109 | 59.365339 | -3.021233 | 0.128187 | 58.978055 | + | 110 | 59.531376 | -2.283262 | 0.147154 | 59.195384 | + | 111 | 59.888840 | -2.693282 | 0.124220 | 59.554280 | + | 112 | 61.347192 | -3.315368 | 0.134007 | 60.902911 | + | 113 | 63.277515 | -2.981456 | 0.107478 | 62.957074 | + | 114 | 64.923681 | -2.790294 | 0.101418 | 64.640695 | + | 115 | 65.335307 | -2.598921 | 0.114285 | 65.038288 | + | 116 | 66.670686 | -3.114246 | 0.132232 | 66.258884 | + | 117 | 67.357961 | -3.299601 | 0.090777 | 67.058433 | + | 118 | 70.851787 | -3.098266 | 0.093536 | 70.561987 | + | 119 | 71.813130 | -3.519053 | 0.102409 | 71.452747 | + | 120 | 74.495018 | -2.999586 | 0.083057 | 74.245883 | + | 121 | 75.306430 | -3.727619 | 0.084605 | 74.991055 | + | 122 | 77.110415 | -3.179546 | 0.092364 | 76.816740 | + | 123 | 80.006557 | -3.520335 | 0.064210 | 79.780515 | + | 124 | 86.804517 | -2.800899 | 0.062297 | 86.630030 | + | 125 | 89.782692 | -2.579706 | 0.067601 | 89.608301 | + | 126 | 98.210452 | -3.381330 | 0.053847 | 98.028378 | + | 127 | 101.534801 | -3.311640 | 0.243821 | 100.727354 | + | 128 | 102.600880 | -3.128071 | 0.146147 | 102.143722 | + | 129 | 103.738462 | -3.357857 | 0.179729 | 103.134959 | + | 130 | 108.316081 | -3.041024 | 0.076156 | 108.084487 | + | 131 | 111.292945 | -3.201220 | 0.071965 | 111.062570 | + | 132 | 133.691296 | -1.972200 | 0.144649 | 133.406020 | + | 133 | 145.102611 | -0.692987 | 0.146879 | 145.000825 | + | 134 | 151.229870 | -1.006433 | 0.165523 | 151.063283 | + | 135 | 154.285882 | -1.029977 | 0.186058 | 154.094246 | + | 136 | 285.625457 | -3.665848 | 0.340515 | 284.377182 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -10.990171 + G0W0 LUMO energy (eV): 0.679219 + G0W0 HOMO-LUMO gap (eV): 11.669390 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.7430103308 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.7430103308 + Tr@RPA@G0W0 total energy = -191.5332477792 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.169949 | 4.624559 | + | 2 | 0.252020 | 6.857814 | + | 3 | 0.278109 | 7.567720 | + | 4 | 0.288477 | 7.849847 | + | 5 | 0.291237 | 7.924975 | + | 6 | 0.297538 | 8.096417 | + | 7 | 0.306080 | 8.328869 | + | 8 | 0.308496 | 8.394594 | + | 9 | 0.321151 | 8.738967 | + | 10 | 0.325402 | 8.854650 | + | 11 | 0.326680 | 8.889412 | + | 12 | 0.328961 | 8.951476 | + | 13 | 0.337351 | 9.179778 | + | 14 | 0.342722 | 9.325947 | + | 15 | 0.347183 | 9.447321 | + | 16 | 0.349071 | 9.498697 | + | 17 | 0.354598 | 9.649111 | + | 18 | 0.356426 | 9.698837 | + | 19 | 0.359192 | 9.774105 | + | 20 | 0.360081 | 9.798297 | + | 21 | 0.360390 | 9.806713 | + | 22 | 0.374156 | 10.181297 | + | 23 | 0.379358 | 10.322851 | + | 24 | 0.384069 | 10.451047 | + | 25 | 0.389436 | 10.597086 | + | 26 | 0.389761 | 10.605948 | + | 27 | 0.396958 | 10.801789 | + | 28 | 0.398884 | 10.854186 | + | 29 | 0.402295 | 10.947000 | + | 30 | 0.405066 | 11.022417 | + | 31 | 0.406667 | 11.065974 | + | 32 | 0.406762 | 11.068553 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 4.624559 eV + -------------------------------- + 14 -> 19 = 0.631112 + 14 -> 21 = -0.179563 + 14 -> 25 = 0.216059 + 14 -> 32 = -0.093693 + 14 -> 36 = 0.086854 + + -------------------------------- + Excitation n. 2: 6.857814 eV + -------------------------------- + 15 -> 19 = 0.685054 + 15 -> 25 = 0.107407 + 15 <- 19 = -0.070896 + + -------------------------------- + Excitation n. 3: 7.567720 eV + -------------------------------- + 14 -> 16 = 0.456004 + 14 -> 17 = -0.323978 + 14 -> 18 = -0.316198 + 14 -> 20 = -0.119069 + 14 -> 29 = -0.208814 + 15 -> 19 = -0.101803 + + -------------------------------- + Excitation n. 4: 7.849847 eV + -------------------------------- + 12 -> 19 = 0.157373 + 14 -> 19 = -0.239233 + 14 -> 21 = -0.464500 + 14 -> 24 = 0.214591 + 14 -> 25 = 0.091502 + 14 -> 32 = -0.329973 + 14 -> 36 = 0.085591 + 15 -> 16 = -0.131004 + + -------------------------------- + Excitation n. 5: 7.924975 eV + -------------------------------- + 14 -> 21 = 0.091099 + 15 -> 16 = -0.646546 + 15 -> 22 = 0.093505 + 15 -> 26 = 0.136177 + 15 -> 27 = -0.089735 + 15 -> 29 = 0.113679 + + -------------------------------- + Excitation n. 6: 8.096417 eV + -------------------------------- + 14 -> 16 = -0.268310 + 14 -> 17 = -0.529118 + 14 -> 18 = 0.223614 + 14 -> 20 = -0.175390 + 14 -> 23 = 0.124568 + 14 -> 26 = 0.088034 + 14 -> 27 = -0.096630 + 14 -> 28 = 0.150881 + + -------------------------------- + Excitation n. 7: 8.328869 eV + -------------------------------- + 14 -> 16 = 0.401325 + 14 -> 18 = 0.437394 + 14 -> 20 = 0.122054 + 14 -> 22 = -0.291688 + 14 -> 26 = -0.112162 + 14 -> 28 = 0.074938 + 14 -> 29 = 0.078444 + + -------------------------------- + Excitation n. 8: 8.394594 eV + -------------------------------- + 15 -> 17 = -0.641900 + 15 -> 18 = 0.119439 + 15 -> 27 = -0.117099 + 15 -> 28 = 0.182421 + 15 -> 30 = 0.078989 + + -------------------------------- + Excitation n. 9: 8.738967 eV + -------------------------------- + 12 -> 19 = -0.341294 + 12 -> 25 = -0.090831 + 14 -> 21 = -0.428821 + 14 -> 24 = -0.213878 + 14 -> 25 = -0.317114 + 14 -> 32 = 0.167213 + + -------------------------------- + Excitation n. 10: 8.854650 eV + -------------------------------- + 12 -> 19 = -0.077911 + 15 -> 16 = -0.071034 + 15 -> 17 = -0.127894 + 15 -> 18 = -0.630077 + 15 -> 23 = -0.166059 + 15 -> 26 = 0.075600 + 15 -> 29 = -0.148730 + 15 -> 31 = 0.085946 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 11.669390 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 4.624559 4.275254 -0.349305 1.030400 + 2 6.857814 6.699787 -0.158026 1.023002 + 3 7.567720 7.529479 -0.038241 1.004384 + 4 7.849847 7.706501 -0.143346 1.012393 + 5 7.924975 7.888651 -0.036324 1.004766 + 6 8.096417 8.074993 -0.021424 1.002088 + 7 8.328869 8.308261 -0.020608 1.000149 + 8 8.394594 8.362184 -0.032409 1.003944 + 9 8.738967 8.624186 -0.114781 1.011868 + 10 8.854650 8.830873 -0.023776 1.002858 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.191906 | 5.222035 | + | 2 | 0.198811 | 5.409916 | + | 3 | 0.270497 | 7.360591 | + | 4 | 0.291038 | 7.919549 | + | 5 | 0.292601 | 7.962073 | + | 6 | 0.293944 | 7.998626 | + | 7 | 0.304009 | 8.272494 | + | 8 | 0.305856 | 8.322762 | + | 9 | 0.311083 | 8.465011 | + | 10 | 0.320391 | 8.718286 | + | 11 | 0.325802 | 8.865528 | + | 12 | 0.327862 | 8.921577 | + | 13 | 0.333780 | 9.082617 | + | 14 | 0.338734 | 9.217432 | + | 15 | 0.340486 | 9.265105 | + | 16 | 0.344397 | 9.371514 | + | 17 | 0.354968 | 9.659170 | + | 18 | 0.356345 | 9.696645 | + | 19 | 0.357367 | 9.724453 | + | 20 | 0.361833 | 9.845974 | + | 21 | 0.369308 | 10.049379 | + | 22 | 0.369644 | 10.058531 | + | 23 | 0.377015 | 10.259102 | + | 24 | 0.377302 | 10.266922 | + | 25 | 0.389109 | 10.588203 | + | 26 | 0.392394 | 10.677596 | + | 27 | 0.397056 | 10.804448 | + | 28 | 0.399815 | 10.879530 | + | 29 | 0.403948 | 10.991977 | + | 30 | 0.406065 | 11.049602 | + | 31 | 0.407536 | 11.089610 | + | 32 | 0.408035 | 11.103190 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 5.222035 eV + -------------------------------- + 14 -> 19 = -0.666688 + 14 -> 21 = 0.129947 + 14 -> 25 = -0.191331 + + -------------------------------- + Excitation n. 2: 5.409916 eV + -------------------------------- + 15 -> 19 = 0.681651 + 15 -> 21 = -0.074973 + 15 -> 25 = 0.144729 + 15 -> 32 = 0.084341 + + -------------------------------- + Excitation n. 3: 7.360591 eV + -------------------------------- + 14 -> 16 = -0.485121 + 14 -> 17 = 0.383955 + 14 -> 18 = 0.184946 + 14 -> 20 = 0.092508 + 14 -> 28 = -0.115549 + 14 -> 29 = 0.215176 + + -------------------------------- + Excitation n. 4: 7.919549 eV + -------------------------------- + 15 -> 16 = -0.655333 + 15 -> 18 = 0.071112 + 15 -> 22 = 0.085801 + 15 -> 26 = 0.147679 + 15 -> 27 = -0.078889 + 15 -> 29 = 0.120812 + + -------------------------------- + Excitation n. 5: 7.962073 eV + -------------------------------- + 14 -> 19 = -0.143979 + 14 -> 21 = -0.562296 + 14 -> 24 = 0.209713 + 14 -> 25 = 0.109211 + 14 -> 32 = -0.303965 + + -------------------------------- + Excitation n. 6: 7.998626 eV + -------------------------------- + 14 -> 16 = -0.435101 + 14 -> 17 = -0.476213 + 14 -> 20 = -0.141481 + 14 -> 23 = 0.083454 + 14 -> 26 = 0.139747 + 14 -> 27 = -0.120371 + 14 -> 28 = 0.095275 + + -------------------------------- + Excitation n. 7: 8.272494 eV + -------------------------------- + 13 -> 19 = -0.504596 + 13 -> 21 = 0.118260 + 13 -> 25 = -0.161834 + 15 -> 21 = 0.340555 + 15 -> 24 = -0.114384 + 15 -> 25 = -0.137890 + 15 -> 32 = 0.222035 + + -------------------------------- + Excitation n. 8: 8.322762 eV + -------------------------------- + 14 -> 16 = -0.140792 + 14 -> 17 = 0.134710 + 14 -> 18 = -0.602709 + 14 -> 20 = -0.102490 + 14 -> 22 = 0.167686 + 14 -> 23 = -0.109229 + 14 -> 26 = 0.077357 + 14 -> 28 = -0.090767 + 14 -> 29 = -0.115706 + 14 -> 30 = -0.086600 + + -------------------------------- + Excitation n. 9: 8.465011 eV + -------------------------------- + 15 -> 17 = -0.653452 + 15 -> 18 = 0.118935 + 15 -> 27 = -0.114392 + 15 -> 28 = 0.163995 + + -------------------------------- + Excitation n. 10: 8.718286 eV + -------------------------------- + 13 -> 19 = -0.396811 + 13 -> 21 = 0.089570 + 13 -> 25 = -0.127842 + 15 -> 21 = -0.527533 + 15 -> 25 = 0.078857 + 15 -> 32 = -0.154637 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 11.669390 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 5.222035 4.914419 -0.307615 1.041807 + 2 5.409916 4.873600 -0.536315 1.056434 + 3 7.360591 7.365525 0.004934 0.996104 + 4 7.919549 7.855738 -0.063812 1.008636 + 5 7.962073 7.798840 -0.163234 1.017421 + 6 7.998626 8.013551 0.014925 0.993718 + 7 8.272494 7.641413 -0.631081 1.066647 + 8 8.322762 8.284261 -0.038501 1.004237 + 9 8.465011 8.416655 -0.048356 1.006620 + 10 8.718286 8.579768 -0.138518 1.014034 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@G0W0 correlation energy (singlet) = -0.5997472847 + Tr@BSE@G0W0 correlation energy (triplet) = -0.0924081099 + Tr@BSE@G0W0 correlation energy = -0.6921553947 + Tr@BSE@G0W0 total energy = -191.4823928431 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 6966.883 seconds + + Total CPU time for QuAcK = 7177.460 seconds + diff --git a/Data/diacetylene_aVDZ.out b/Data/diacetylene_aVDZ.out new file mode 100644 index 0000000..2f4026f --- /dev/null +++ b/Data/diacetylene_aVDZ.out @@ -0,0 +1,4084 @@ + + ****************************************************************************************** + * 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 0.109263 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 28.246431 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 9.903 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 | -114.1508046301 | 0.652762 | 0.007729 | + | 2 | -148.3238952958 | 1.237243 | 0.008382 | + | 3 | -138.4882154997 | 1.051508 | 0.025504 | + | 4 | -143.6912130002 | 1.002164 | 0.025425 | + | 5 | -142.2550947118 | 1.043884 | 0.025436 | + | 6 | -178.9387382702 | 1.042398 | 0.024540 | + | 7 | -139.7320285152 | 1.059584 | 0.306794 | + | 8 | -152.0336439207 | 0.199185 | 0.403289 | + | 9 | -152.2998684167 | 0.076014 | 0.417272 | + | 10 | -152.2190555538 | 0.043749 | 0.401924 | + | 11 | -152.4911791979 | 0.006028 | 0.401597 | + | 12 | -152.5202162580 | 0.001047 | 0.403989 | + | 13 | -152.5120926571 | 0.000509 | 0.404066 | + | 14 | -152.5128792547 | 0.000127 | 0.404031 | + | 15 | -152.5130719097 | 0.000046 | 0.404058 | + | 16 | -152.5129852889 | 0.000004 | 0.404062 | + | 17 | -152.5129740963 | 0.000003 | 0.404063 | + | 18 | -152.5129731304 | 0.000001 | 0.404063 | + | 19 | -152.5129730888 | 0.000000 | 0.404063 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -356.6361313607 + Kinetic energy = 152.1845370925 + Potential energy = -508.8206684532 + ----------------------------------------- + Two-electron energy = 127.0782145754 + Coulomb energy = 148.3599946271 + Exchange energy = -21.2817800518 + ----------------------------------------- + Electronic energy = -229.5579167853 + Nuclear repulsion = 77.0449436965 + Hartree-Fock energy = -152.5129730888 + ----------------------------------------- + HF HOMO energy (eV) = -10.072307 + HF LUMO energy (eV) = 0.922808 + HF HOMO-LUMO gap (eV) = 10.995115 + ----------------------------------------- + + --------------------------------------- + MO coefficients + --------------------------------------- + 1 2 3 4 5 + 1 -0.69576801 0.69312267 0.13166697 -0.15101734 0.02516601 + 2 -0.00775288 0.01068485 0.00216494 -0.00316672 -0.54982597 + 3 0.19090252 -1.08060928 -0.22812065 0.81304806 3.56611627 + 4 0.01568636 0.01109913 -0.00011319 -0.00877550 0.12406201 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 7 0.00130295 -0.00138767 -0.00033744 0.00024329 -0.00978806 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.11574269 0.18522682 -0.14023092 -0.17633650 2.35078759 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.00689654 0.00657401 -0.00067388 0.00901511 0.09453014 + 14 0.00150636 -0.00151258 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-12.63497118 15.36578880 -34.80633869 + 99 0.00000000 0.00000000 0.00000000 + 100 -26.20680945 97.69634250 -141.54661372 + 101 -1.04330030 1.66536766 1.88311500 + 102 -6.29116436 -4.59448602 -15.36054551 + 103 -3.78113478 -0.27365461 -2.71628677 + 104 0.00000000 0.00000000 0.00000000 + 105 0.00000000 0.00000000 0.00000000 + 106 0.58828771 -0.69195445 -0.58911569 + 107 0.00000000 0.00000000 -0.00000000 + 108 0.00000000 0.00000000 -0.00000000 + 109 2.35778835 -2.90377181 1.46480756 + 110 1.04330161 1.66536614 -1.88311530 + 111 6.29116139 -4.59449187 15.36054787 + 112 3.78113507 -0.27365811 2.71628713 + 113 0.00000000 0.00000000 0.00000000 + 114 0.00000000 0.00000000 0.00000000 + 115 0.58828830 0.69195372 -0.58911578 + 116 0.00000000 0.00000000 0.00000000 + 117 0.00000000 0.00000000 0.00000000 + 118 2.35778899 2.90376983 1.46480574 + + --------------------------------------- + MO energies + --------------------------------------- + 1 + 1 -11.27986559 + 2 -11.27872326 + 3 -11.27022011 + 4 -11.27017377 + 5 -1.09550979 + 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 0.13296848 + 25 0.16162873 + 26 0.19736413 + 27 0.19736413 + 28 0.20283269 + 29 0.23695861 + 30 0.23695861 + 31 0.25641899 + 32 0.26969641 + 33 0.31384998 + 34 0.31803790 + 35 0.31803790 + 36 0.33928054 + 37 0.35325716 + 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 0.56464683 + 49 0.57532114 + 50 0.59591521 + 51 0.59591521 + 52 0.62749329 + 53 0.67779009 + 54 0.72153902 + 55 0.76754882 + 56 0.76754882 + 57 0.78981804 + 58 0.79252782 + 59 0.79252782 + 60 0.79711624 + 61 0.79711624 + 62 0.80838433 + 63 0.83363846 + 64 0.83363846 + 65 0.87756394 + 66 0.87756394 + 67 0.93988514 + 68 0.93988514 + 69 1.10281892 + 70 1.19348601 + 71 1.22081873 + 72 1.22081873 + 73 1.22260320 + 74 1.33018298 + 75 1.33018298 + 76 1.37898069 + 77 1.40779706 + 78 1.48955525 + 79 1.48955525 + 80 1.52717467 + 81 1.56354521 + 82 1.58166597 + 83 1.58166597 + 84 1.60623149 + 85 1.60623149 + 86 1.67330935 + 87 1.67330935 + 88 1.71954560 + 89 1.83240692 + 90 1.83240692 + 91 1.84638975 + 92 1.84638975 + 93 1.84853137 + 94 1.89063461 + 95 2.01288521 + 96 2.01288521 + 97 2.05523313 + 98 2.05523313 + 99 2.27065061 + 100 2.29137596 + 101 2.40880275 + 102 2.40880275 + 103 2.45138104 + 104 2.54382220 + 105 2.54382220 + 106 2.92181391 + 107 2.92782952 + 108 2.94576942 + 109 3.11693419 + 110 3.11693419 + 111 3.47626066 + 112 4.04679574 + 113 4.07761926 + 114 4.38518635 + 115 5.37821544 + 116 6.39194817 + 117 6.99769146 + 118 12.17247692 + + Total CPU time for RHF = 4.958 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 76.363 seconds + + + ************************************************ + | One-shot G0W0 calculation | + ************************************************ + + + + *** Quasiparticle energies obtained by linearization *** + + ------------------------------------------------------------------------------- + One-shot G0W0 calculation + ------------------------------------------------------------------------------- + | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | + ------------------------------------------------------------------------------- + | 1 | -306.940777 | 11.307272 | 0.818891 | -297.681350 | + | 2 | -306.909693 | 11.305212 | 0.818863 | -297.652273 | + | 3 | -306.678310 | 11.425291 | 0.802526 | -297.509222 | + | 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 | -25.573500 | + | 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 | 3.159852 | -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 | -0.272755 | 0.988470 | 3.348646 | + | 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 | 7.338813 | -0.560118 | 0.977430 | 6.791337 | + | 33 | 8.540293 | -0.713301 | 0.971674 | 7.847197 | + | 34 | 8.654252 | -1.428256 | 0.935415 | 7.318241 | + | 35 | 8.654252 | -1.428256 | 0.935415 | 7.318241 | + | 36 | 9.232294 | -0.559168 | 0.978283 | 8.685269 | + | 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 | 15.364823 | -0.861450 | 0.934470 | 14.559824 | + | 49 | 15.655286 | -1.095158 | 0.927424 | 14.639610 | + | 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 | 18.443608 | -0.738735 | 0.900915 | 17.778071 | + | 54 | 19.634077 | -1.282374 | 0.864951 | 18.524886 | + | 55 | 20.886067 | -1.421255 | 0.548653 | 20.106292 | + | 56 | 20.886067 | -1.421255 | 0.548653 | 20.106292 | + | 57 | 21.492044 | -1.867685 | 0.678150 | 20.225473 | + | 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 | 21.997258 | -1.031862 | 0.790002 | 21.182085 | + | 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 | 30.009231 | -3.683848 | 0.140087 | 29.493171 | + | 70 | 32.476409 | -2.751848 | 0.186349 | 31.963605 | + | 71 | 33.220170 | -2.269144 | 0.351492 | 32.422584 | + | 72 | 33.220170 | -2.269144 | 0.351492 | 32.422584 | + | 73 | 33.268728 | -1.772578 | 0.120864 | 33.054487 | + | 74 | 36.196122 | -1.750149 | 0.274455 | 35.715785 | + | 75 | 36.196122 | -1.750149 | 0.274455 | 35.715785 | + | 76 | 37.523976 | -3.202257 | 0.245011 | 36.739389 | + | 77 | 38.308109 | -2.411276 | 0.225053 | 37.765443 | + | 78 | 40.532863 | -1.948334 | 0.264388 | 40.017748 | + | 79 | 40.532863 | -1.948334 | 0.264388 | 40.017748 | + | 80 | 41.556539 | -2.360616 | 0.303257 | 40.840665 | + | 81 | 42.546232 | -1.615598 | 0.225132 | 42.182509 | + | 82 | 43.039323 | -2.700962 | 0.143627 | 42.651391 | + | 83 | 43.039323 | -2.700961 | 0.143627 | 42.651391 | + | 84 | 43.707785 | -2.049344 | 0.219113 | 43.258747 | + | 85 | 43.707785 | -2.049344 | 0.219113 | 43.258747 | + | 86 | 45.533067 | -2.470233 | 0.202717 | 45.032308 | + | 87 | 45.533067 | -2.470233 | 0.202717 | 45.032308 | + | 88 | 46.791219 | -3.668779 | 0.164741 | 46.186822 | + | 89 | 49.862332 | -2.739434 | 0.258695 | 49.153653 | + | 90 | 49.862332 | -2.739434 | 0.258695 | 49.153653 | + | 91 | 50.242824 | -2.181714 | 0.146171 | 49.923921 | + | 92 | 50.242824 | -2.181714 | 0.146171 | 49.923921 | + | 93 | 50.301101 | -2.466151 | 0.159137 | 49.908646 | + | 94 | 51.446788 | -3.004735 | 0.191380 | 50.871741 | + | 95 | 54.773396 | -2.866458 | 0.180511 | 54.255969 | + | 96 | 54.773396 | -2.866458 | 0.180511 | 54.255969 | + | 97 | 55.925742 | -4.234698 | 0.089607 | 55.546286 | + | 98 | 55.925742 | -4.234698 | 0.089607 | 55.546286 | + | 99 | 61.787550 | -2.415334 | 0.126911 | 61.481017 | + | 100 | 62.351516 | -3.484391 | 0.126210 | 61.911752 | + | 101 | 65.546862 | -2.751433 | 0.121781 | 65.211789 | + | 102 | 65.546862 | -2.751433 | 0.121781 | 65.211789 | + | 103 | 66.705476 | -2.247219 | 0.154959 | 66.357249 | + | 104 | 69.220928 | -2.504057 | 0.140952 | 68.867976 | + | 105 | 69.220928 | -2.504057 | 0.140952 | 68.867976 | + | 106 | 79.506606 | -2.715209 | 0.068652 | 79.320201 | + | 107 | 79.670299 | -1.884821 | 0.049379 | 79.577229 | + | 108 | 80.158469 | -2.732220 | 0.093960 | 79.901750 | + | 109 | 84.816100 | -5.170963 | 0.056094 | 84.526041 | + | 110 | 84.816100 | -5.170963 | 0.056094 | 84.526041 | + | 111 | 94.593871 | -2.689620 | 0.039804 | 94.486812 | + | 112 | 110.118921 | -4.385199 | 0.042729 | 109.931547 | + | 113 | 110.957672 | 0.661204 | 0.066899 | 111.001906 | + | 114 | 119.326999 | -0.660667 | 0.049196 | 119.294497 | + | 115 | 146.348696 | -1.206530 | 0.202506 | 146.104367 | + | 116 | 173.933769 | -0.898014 | 0.223588 | 173.732984 | + | 117 | 190.416884 | -3.800493 | 0.090870 | 190.071531 | + | 118 | 331.229968 | -1.135127 | 0.570771 | 330.582070 | + ------------------------------------------------------------------------------- + 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) = -0.6217705819 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.6217705819 + Tr@RPA@G0W0 total energy = -153.1347436707 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | 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 | 7.424632 | + | 5 | 0.272850 | 7.424632 | + | 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 | 10.160530 | + | 25 | 0.373393 | 10.160530 | + | 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 -> 16 = -0.425345 + 12 -> 23 = 0.216180 + 12 -> 27 = -0.132963 + 13 -> 17 = -0.425345 + 13 -> 22 = -0.216180 + 13 -> 26 = 0.132963 + + -------------------------------- + Excitation n. 2: 5.873106 eV + -------------------------------- + 12 -> 17 = -0.433098 + 12 -> 22 = -0.206149 + 12 -> 26 = 0.124334 + 13 -> 16 = -0.433098 + 13 -> 23 = 0.206149 + 13 -> 27 = -0.124334 + + -------------------------------- + Excitation n. 3: 5.873106 eV + -------------------------------- + 12 -> 16 = 0.433098 + 12 -> 23 = -0.206149 + 12 -> 27 = 0.124334 + 13 -> 17 = -0.433098 + 13 -> 22 = -0.206149 + 13 -> 26 = 0.124334 + + -------------------------------- + Excitation n. 4: 7.424632 eV + -------------------------------- + 12 -> 15 = 0.176984 + 12 -> 18 = 0.079131 + 13 -> 15 = -0.589497 + 13 -> 18 = -0.263568 + 13 -> 25 = -0.171443 + + -------------------------------- + Excitation n. 5: 7.424632 eV + -------------------------------- + 12 -> 15 = -0.589497 + 12 -> 18 = -0.263568 + 12 -> 25 = -0.171443 + 13 -> 15 = -0.176984 + 13 -> 18 = -0.079131 + + -------------------------------- + Excitation n. 6: 7.852134 eV + -------------------------------- + 12 -> 17 = 0.490115 + 12 -> 22 = -0.087286 + 13 -> 16 = -0.490115 + 13 -> 23 = -0.087286 + + -------------------------------- + Excitation n. 7: 7.967289 eV + -------------------------------- + 10 -> 15 = -0.106415 + 13 -> 14 = 0.646558 + 13 -> 21 = 0.188844 + 13 -> 24 = -0.165771 + + -------------------------------- + Excitation n. 8: 7.967289 eV + -------------------------------- + 11 -> 15 = 0.106415 + 12 -> 14 = -0.646558 + 12 -> 21 = -0.188844 + 12 -> 24 = 0.165771 + + -------------------------------- + Excitation n. 9: 7.969435 eV + -------------------------------- + 10 -> 17 = 0.388437 + 10 -> 22 = 0.185969 + 10 -> 26 = -0.123590 + 11 -> 16 = 0.388437 + 11 -> 23 = -0.185969 + 11 -> 27 = 0.123590 + 12 -> 20 = -0.147948 + 12 -> 34 = 0.154249 + 13 -> 19 = 0.147948 + 13 -> 35 = 0.154249 + + -------------------------------- + Excitation n. 10: 8.318657 eV + -------------------------------- + 10 -> 17 = -0.386196 + 10 -> 22 = -0.168395 + 10 -> 26 = 0.107412 + 11 -> 16 = 0.386196 + 11 -> 23 = -0.168395 + 11 -> 27 = 0.107412 + 12 -> 20 = -0.189752 + 12 -> 34 = 0.135971 + 13 -> 19 = -0.189752 + 13 -> 35 = -0.135971 + + --------------------------------------------------------------------------------------------------- + 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 7.424632 7.387513 -0.037119 1.004813 + 5 7.424632 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 | 0.204081 | 5.553314 | + | 2 | 0.217343 | 5.914214 | + | 3 | 0.217343 | 5.914214 | + | 4 | 0.229258 | 6.238432 | + | 5 | 0.274234 | 7.462284 | + | 6 | 0.274234 | 7.462284 | + | 7 | 0.293069 | 7.974821 | + | 8 | 0.293069 | 7.974821 | + | 9 | 0.302188 | 8.222961 | + | 10 | 0.312268 | 8.497250 | + | 11 | 0.313793 | 8.538735 | + | 12 | 0.313793 | 8.538735 | + | 13 | 0.317446 | 8.638147 | + | 14 | 0.317446 | 8.638147 | + | 15 | 0.317825 | 8.648463 | + | 16 | 0.317825 | 8.648463 | + | 17 | 0.323202 | 8.794787 | + | 18 | 0.330623 | 8.996716 | + | 19 | 0.335691 | 9.134628 | + | 20 | 0.339637 | 9.241983 | + | 21 | 0.339637 | 9.241983 | + | 22 | 0.343415 | 9.344792 | + | 23 | 0.349431 | 9.508504 | + | 24 | 0.349431 | 9.508504 | + | 25 | 0.375882 | 10.228266 | + | 26 | 0.375882 | 10.228266 | + | 27 | 0.378179 | 10.290781 | + | 28 | 0.378179 | 10.290781 | + | 29 | 0.388194 | 10.563284 | + | 30 | 0.388194 | 10.563284 | + | 31 | 0.393007 | 10.694254 | + | 32 | 0.393007 | 10.694254 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 5.553314 eV + -------------------------------- + 12 -> 17 = 0.429086 + 12 -> 22 = 0.221001 + 12 -> 26 = -0.129309 + 13 -> 16 = -0.429086 + 13 -> 23 = 0.221001 + 13 -> 27 = -0.129309 + + -------------------------------- + Excitation n. 2: 5.914214 eV + -------------------------------- + 12 -> 16 = 0.284520 + 12 -> 17 = -0.331645 + 12 -> 22 = -0.161481 + 12 -> 23 = -0.139316 + 12 -> 26 = 0.093370 + 12 -> 27 = 0.077731 + 13 -> 16 = -0.331645 + 13 -> 17 = -0.284520 + 13 -> 22 = -0.139316 + 13 -> 23 = 0.161481 + 13 -> 26 = 0.077731 + 13 -> 27 = -0.093370 + + -------------------------------- + Excitation n. 3: 5.914214 eV + -------------------------------- + 12 -> 16 = -0.331645 + 12 -> 17 = -0.284520 + 12 -> 22 = -0.139316 + 12 -> 23 = 0.161481 + 12 -> 26 = 0.077731 + 12 -> 27 = -0.093370 + 13 -> 16 = -0.284520 + 13 -> 17 = 0.331645 + 13 -> 22 = 0.161481 + 13 -> 23 = 0.139316 + 13 -> 26 = -0.093370 + 13 -> 27 = -0.077731 + + -------------------------------- + Excitation n. 4: 6.238432 eV + -------------------------------- + 12 -> 16 = 0.444328 + 12 -> 23 = -0.204190 + 12 -> 27 = 0.113741 + 13 -> 17 = 0.444328 + 13 -> 22 = 0.204190 + 13 -> 26 = -0.113741 + + -------------------------------- + Excitation n. 5: 7.462284 eV + -------------------------------- + 13 -> 15 = 0.621443 + 13 -> 18 = 0.260375 + 13 -> 25 = 0.178016 + + -------------------------------- + Excitation n. 6: 7.462284 eV + -------------------------------- + 12 -> 15 = -0.621443 + 12 -> 18 = -0.260375 + 12 -> 25 = -0.178016 + + -------------------------------- + Excitation n. 7: 7.974821 eV + -------------------------------- + 13 -> 14 = -0.653950 + 13 -> 21 = -0.190908 + 13 -> 24 = 0.168776 + + -------------------------------- + Excitation n. 8: 7.974821 eV + -------------------------------- + 12 -> 14 = 0.653950 + 12 -> 21 = 0.190908 + 12 -> 24 = -0.168776 + + -------------------------------- + Excitation n. 9: 8.222961 eV + -------------------------------- + 10 -> 16 = 0.396361 + 10 -> 23 = -0.207650 + 10 -> 27 = 0.112939 + 11 -> 17 = -0.396361 + 11 -> 22 = -0.207650 + 11 -> 26 = 0.112939 + 12 -> 19 = -0.160539 + 12 -> 35 = -0.098307 + 13 -> 20 = -0.160539 + 13 -> 34 = 0.098307 + + -------------------------------- + Excitation n. 10: 8.497250 eV + -------------------------------- + 12 -> 17 = -0.222903 + 12 -> 22 = 0.444921 + 13 -> 16 = 0.222903 + 13 -> 23 = 0.444921 + + --------------------------------------------------------------------------------------------------- + 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 5.553314 5.055769 -0.497545 1.045908 + 2 5.914214 5.518889 -0.395325 1.042280 + 3 5.914214 5.518889 -0.395325 1.042280 + 4 6.238432 5.926391 -0.312040 1.039072 + 5 7.462284 7.401309 -0.060975 1.007907 + 6 7.462284 7.401309 -0.060975 1.007907 + 7 7.974821 7.949716 -0.025105 1.002622 + 8 7.974821 7.949716 -0.025105 1.002622 + 9 8.222961 7.504358 -0.718603 1.072508 + 10 8.497250 8.404514 -0.092736 1.012034 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@G0W0 correlation energy (singlet) = -0.5202364310 + Tr@BSE@G0W0 correlation energy (triplet) = -0.1105466142 + Tr@BSE@G0W0 correlation energy = -0.6307830452 + Tr@BSE@G0W0 total energy = -153.1437561340 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 2533.416 seconds + + Total CPU time for QuAcK = 2626.366 seconds +