diff --git a/BSEdyn.tex b/BSEdyn.tex index 0e01997..2f98bc2 100644 --- a/BSEdyn.tex +++ b/BSEdyn.tex @@ -878,13 +878,13 @@ In accordance with the success of the dTDA, the remaining calculations of the pr & 8.01 & 7.99 & 8.08 & 7.95 & 8.08 \\ % & 7.18 & 7.45 & 7.47 & 7.54 & 8.15 \\ \\ - \ce{CH2O} & $^1A_2(n \ra \pis)$* & 12.00 & 5.03 & 4.68 & -0.35 & 1.027 & 4.04 & 3.92 & 4.01 & 4.07 & 3.98 \\ - & $^1B_2(n \ra 3s)$* & & 7.87 & 7.85 & -0.02 & 1.001 & 6.64 & 6.50 & 7.23 & 6.56 & 7.23 \\ - & $^1B_2(n \ra 3p)$* & & 8.76 & 8.72 & -0.04 & 1.003 & 7.56 & 7.53 & 8.12 & 7.57 & 8.13 \\ - & $^1A_1(n \ra 3p)$* & & 8.85 & 8.84 & -0.01 & 1.000 & 8.16 & 7.47 & 8.21 & 7.52 & 8.23 \\ - & $^1A_2(n \ra 3p)$* & & 8.87 & 8.85 & -0.02 & 1.002 & 8.04 & 7.99 & 8.65 & 8.04 & 8.67 \\ - & $^1B_1(\si \ra \pis)$* & & 10.18 & 9.77 & -0.42 & 1.032 & 9.38 & 9.17 & 9.28 & 9.32 & 9.22 \\ - & $^1A_1(\pi \ra \pis)$* & & 10.05 & 9.81 & -0.24 & 1.026 & 9.08 & 9.46 & 9.67 & 9.54 & 9.43 \\ + \ce{CH2O} & $^1A_2(n \ra \pis)$ & 12.00 & 5.03 & 4.68 & -0.35 & 1.027 & 4.04 & 3.92 & 4.01 & 4.07 & 3.98 \\ + & $^1B_2(n \ra 3s)$ & & 7.87 & 7.85 & -0.02 & 1.001 & 6.64 & 6.50 & 7.23 & 6.56 & 7.23 \\ + & $^1B_2(n \ra 3p)$ & & 8.76 & 8.72 & -0.04 & 1.003 & 7.56 & 7.53 & 8.12 & 7.57 & 8.13 \\ + & $^1A_1(n \ra 3p)$ & & 8.85 & 8.84 & -0.01 & 1.000 & 8.16 & 7.47 & 8.21 & 7.52 & 8.23 \\ + & $^1A_2(n \ra 3p)$ & & 8.87 & 8.85 & -0.02 & 1.002 & 8.04 & 7.99 & 8.65 & 8.04 & 8.67 \\ + & $^1B_1(\si \ra \pis)$ & & 10.18 & 9.77 & -0.42 & 1.032 & 9.38 & 9.17 & 9.28 & 9.32 & 9.22 \\ + & $^1A_1(\pi \ra \pis)$ & & 10.05 & 9.81 & -0.24 & 1.026 & 9.08 & 9.46 & 9.67 & 9.54 & 9.43 \\ \end{tabular} \end{ruledtabular} \end{table*} @@ -951,12 +951,12 @@ In accordance with the success of the dTDA, the remaining calculations of the pr & 7.97 & 7.95 & 8.03 & 7.91 & 7.98 \\ % & 7.14 & 7.34 & 7.46 & 7.45 & 7.53 \\ \\ - \ce{CH2O} & $^3A_2(n \ra \pis)$* & 12.00 & 5.53 & 5.05 & -0.47 & 1.049 & 3.58 & 3.46 & 3.56 & 3.59 & 3.58 \\ - & $^3A_1(\pi \ra \pis)$* & & 8.15 & 7.32 & -0.83 & 1.067 & 6.27 & 6.20 & 5.97 & 6.30 & 6.06 \\ - & $^3B_2(n \ra 3s)$* & & 7.51 & 7.54 & 0.03 & 0.994 & 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} & $^3A_2(n \ra \pis)$ & 12.00 & 5.53 & 5.05 & -0.47 & 1.049 & 3.58 & 3.46 & 3.56 & 3.59 & 3.58 \\ + & $^3A_1(\pi \ra \pis)$ & & 8.15 & 7.32 & -0.83 & 1.067 & 6.27 & 6.20 & 5.97 & 6.30 & 6.06 \\ + & $^3B_2(n \ra 3s)$ & & 7.51 & 7.54 & 0.03 & 0.994 & 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 \\ \end{tabular} \end{ruledtabular} \end{table*} @@ -969,6 +969,39 @@ For each excitation, we report the static and dynamic excitation energies, $\Om{ As one can see in Tables \ref{tab:BigTabSi} and \ref{tab:BigTabTr}, the value of $Z_s$ is always quite close to unity which shows that the perturbative expansion behaves nicely, and that a first-order correction is probably quite a good estimate of the non-perturbative result. 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*} + \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. + V and R stand for valence and Rydberg, respectively. + \label{tab:BigTabSi} + } + \begin{ruledtabular} + \begin{tabular}{lldddddd} + & & \mc{5}{c}{BSE@{\GOWO}@HF} \\ + \cline{3-7} + Mol. & State & \tabc{$\Eg^{\GW}$} & \tabc{$\Om{s}{\stat}$} & \tabc{$\Om{s}{\dyn}$} & \tabc{$\Delta\Om{s}{\dyn}$} & \tabc{$Z_{s}$} & \tabc{TBE} \\ + \hline + streptocyanine & $^1B_2(\pi \ra \pis)$ & 7.66 & 7.51 & -0.15 & 1.019 & 7.13 \\ + & $^3B_2(\pi \ra \pis)$ & 6.52 & 6.11 & -0.41 & 1.042 & 5.52 \\ + \\ + diacetylene & $^1\Sigma_u^-(\pi \ra \pis)$ \\ + & $^1\Delta_u(\pi \ra \pis)$ \\ + & $^3\Sigma_u^+(\pi \ra \pis)$ \\ + & $^3\Delta_u(\pi \ra \pis)$ \\ + \\ + butadiene & $^1B_u(\pi \ra \pis)$ \\ + & $^1B_g(\pi \ra 3s)$ \\ + & $^1A_g(\pi \ra \pis)$ \\ + acrolein & \\ + glyoxal & \\ + \end{tabular} + \end{ruledtabular} +\end{table*} +%\end{squeezetable} + %%% TABLE III %%% %\begin{table} % \caption{ diff --git a/Data/butadiene_aVDZ.out b/Data/butadiene_aVDZ.out new file mode 100644 index 0000000..4ac2c82 --- /dev/null +++ b/Data/butadiene_aVDZ.out @@ -0,0 +1,6242 @@ + + ****************************************************************************************** + * 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 + + 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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 + + 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7.27000000e-01 1.00000000e+00 + + 1.41000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + +2166 significant shell pairs computed in 0.179556 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 85.174128 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 55.745 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 | -153.2065319604 | 0.439665 | 0.223967 | + | 4 | -154.4045535222 | 0.279757 | 0.252930 | + | 5 | -154.1925050918 | 0.286113 | 0.249620 | + | 6 | -158.8432714097 | 0.287529 | 0.383318 | + | 7 | -154.5475452401 | 0.025190 | 0.354386 | + | 8 | -154.9164538777 | 0.004711 | 0.360623 | + | 9 | -154.9457060753 | 0.000962 | 0.360696 | + | 10 | -154.9424120980 | 0.000233 | 0.360863 | + | 11 | -154.9410121266 | 0.000045 | 0.360927 | + | 12 | -154.9405716529 | 0.000012 | 0.360920 | + | 13 | -154.9407031929 | 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 = 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1.27675400 + 96 1.29015171 + 97 1.30788771 + 98 1.33213121 + 99 1.44109910 + 100 1.46127096 + 101 1.47852727 + 102 1.54018886 + 103 1.55159109 + 104 1.59001593 + 105 1.59593340 + 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 = 13.318 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 308.091 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 | -306.063356 | 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 | -1.302281 | 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 | -2.392408 | 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 | 50.565317 | + | 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 = -155.6564027858 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | 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 | 0.186933 | 5.086694 | + | 2 | 0.236214 | 6.427719 | + | 3 | 0.249831 | 6.798248 | + | 4 | 0.253517 | 6.898546 | + | 5 | 0.259964 | 7.073993 | + | 6 | 0.274369 | 7.465960 | + | 7 | 0.281191 | 7.651600 | + | 8 | 0.282815 | 7.695794 | + | 9 | 0.294874 | 8.023921 | + | 10 | 0.309691 | 8.427125 | + | 11 | 0.312728 | 8.509760 | + | 12 | 0.319150 | 8.684521 | + | 13 | 0.321087 | 8.737210 | + | 14 | 0.336878 | 9.166927 | + | 15 | 0.338882 | 9.221450 | + | 16 | 0.343096 | 9.336113 | + | 17 | 0.343777 | 9.354656 | + | 18 | 0.348854 | 9.492794 | + | 19 | 0.353011 | 9.605926 | + | 20 | 0.354078 | 9.634956 | + | 21 | 0.356167 | 9.691791 | + | 22 | 0.359167 | 9.773420 | + | 23 | 0.366832 | 9.982000 | + | 24 | 0.372547 | 10.137527 | + | 25 | 0.376025 | 10.232174 | + | 26 | 0.376185 | 10.236508 | + | 27 | 0.377648 | 10.276321 | + | 28 | 0.378417 | 10.297263 | + | 29 | 0.381313 | 10.376045 | + | 30 | 0.385271 | 10.483753 | + | 31 | 0.385963 | 10.502588 | + | 32 | 0.386820 | 10.525918 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 5.086694 eV + -------------------------------- + 15 -> 21 = -0.633724 + 15 -> 25 = 0.266695 + 15 -> 33 = -0.154874 + + -------------------------------- + Excitation n. 2: 6.427719 eV + -------------------------------- + 15 -> 16 = 0.667841 + 15 -> 20 = -0.087518 + 15 -> 29 = 0.135038 + 15 -> 31 = 0.124965 + + -------------------------------- + Excitation n. 3: 6.798248 eV + -------------------------------- + 15 -> 17 = 0.079703 + 15 -> 18 = -0.667390 + 15 -> 24 = 0.077682 + 15 -> 30 = -0.185472 + + -------------------------------- + Excitation n. 4: 6.898546 eV + -------------------------------- + 14 -> 16 = 0.070897 + 15 -> 17 = 0.657325 + 15 -> 18 = 0.084635 + 15 -> 27 = 0.221945 + + -------------------------------- + Excitation n. 5: 7.073993 eV + -------------------------------- + 14 -> 21 = 0.279082 + 14 -> 25 = -0.120322 + 15 -> 23 = 0.567191 + 15 -> 38 = -0.285858 + + -------------------------------- + Excitation n. 6: 7.465960 eV + -------------------------------- + 15 -> 21 = 0.267958 + 15 -> 25 = 0.650859 + + -------------------------------- + Excitation n. 7: 7.651600 eV + -------------------------------- + 15 -> 16 = -0.122235 + 15 -> 19 = -0.169857 + 15 -> 20 = -0.637242 + 15 -> 26 = -0.082503 + 15 -> 29 = 0.149799 + 15 -> 31 = -0.078621 + 15 -> 37 = -0.084989 + + -------------------------------- + Excitation n. 8: 7.695794 eV + -------------------------------- + 15 -> 19 = -0.653172 + 15 -> 20 = 0.183211 + 15 -> 32 = -0.171876 + + -------------------------------- + Excitation n. 9: 8.023921 eV + -------------------------------- + 14 -> 21 = -0.544772 + 14 -> 25 = 0.237835 + 14 -> 33 = -0.135649 + 15 -> 23 = 0.316933 + 15 -> 28 = 0.159488 + + -------------------------------- + Excitation n. 10: 8.427125 eV + -------------------------------- + 15 -> 19 = -0.075514 + 15 -> 26 = 0.648454 + 15 -> 29 = 0.078017 + 15 -> 31 = -0.189604 + 15 -> 37 = 0.113868 + + --------------------------------------------------------------------------------------------------- + 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 5.086694 4.607130 -0.479564 1.054363 + 2 6.427719 6.376116 -0.051603 1.007301 + 3 6.798248 6.759135 -0.039113 1.005661 + 4 6.898546 6.856008 -0.042538 1.005496 + 5 7.073993 6.584289 -0.489704 1.056773 + 6 7.465960 7.361226 -0.104735 1.015087 + 7 7.651600 7.620555 -0.031046 1.003976 + 8 7.695794 7.668802 -0.026992 1.003830 + 9 8.023921 7.776389 -0.247531 1.028639 + 10 8.427125 8.341371 -0.085754 1.011159 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@G0W0 correlation energy (singlet) = -0.5658842074 + Tr@BSE@G0W0 correlation energy (triplet) = -0.0791848976 + Tr@BSE@G0W0 correlation energy = -0.6450691050 + Tr@BSE@G0W0 total energy = -155.5857447802 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 11767.232 seconds + + Total CPU time for QuAcK = 12149.575 seconds +