diff --git a/BSEdyn.tex b/BSEdyn.tex index 57dc8e9..c8764fe 100644 --- a/BSEdyn.tex +++ b/BSEdyn.tex @@ -749,10 +749,10 @@ All the static and dynamic BSE calculations have been performed with the softwar $^1\Sigma_u^+$(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 \\ + $^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 7.39 & -0.48 & -0.63\fnm[2] & 7.46 & -0.59 & -0.56\fnm[2] & 7.59 & -0.62 & \\ + $^3\Pi_g(n \ra \pis)$ & Val. & 8.07 & -0.42 & -0.44 & 8.14 & -0.52 & -0.50 & 8.24 & -0.54 & \\ + $^3\Delta_u(\pi \ra \pis)$ & Val. & 8.56 & -0.41 & -0.46\fnm[2] & 8.52 & -0.52 & -0.50 & 8.62 & -0.55 & \\ + $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.70 & -0.33 & -0.34 & 9.61 & -0.42 & -0.40 & 9.69 & -0.44 & \\ \hline \\ & & \mc{3}{c}{aug-cc-pVDZ ($\Eg^{\GW} = 19.49$ eV)} @@ -771,13 +771,14 @@ All the static and dynamic BSE calculations have been performed with the softwar $^1\Sigma_u^+$ & Ryd. & 13.80 & -0.08 & -0.08 & 13.98 & -0.07 & -0.08 & 14.08 & -0.06 & -0.06 \\ $^1\Pi_u$ & Ryd. & 14.22 & -0.04 & -0.03 & 14.24 & -0.03 & -0.03 & 14.26 & -0.03 & -0.02 \\ \\ - $^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 9.21 & -1.01 & -0.71 & 9.50 & -1.04 & -0.73 & 9.61 & -1.04 & -0.71 \\ - $^3\Pi_g(n \ra \pis)$ & Val. & 9.58 & -0.57 & -0.34 & 9.85 & -0.58 & -0.33 & 9.96 & -0.57 & -0.23 \\ - $^3\Delta_u(\pi \ra \pis)$ & Val. & 9.97 & -0.92 & -0.58 & 10.19 & -0.95 & -0.36 & 10.29 & -0.95 & -0.70 \\ - $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & 10.71 & -0.81 & -0.68 & 10.89 & -0.82 & -0.30 & 11.00 & -0.83 & -0.53 \\ + $^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 7.75 & -0.63 & -1.32\fnm[2] & 8.02 & -0.64 & -0.60 & 8.12 & -0.64 & \\ + $^3\Pi_g(n \ra \pis)$ & Val. & 8.42 & -0.54 & -0.53 & 8.66 & -0.56 & -0.79\fnm[2] & 8.75 & -0.56 & \\ + $^3\Delta_u(\pi \ra \pis)$ & Val. & 8.86 & -0.54 & -0.55 & 9.04 & -0.56 & -0.59 & 9.14 & -0.56 & \\ + $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.95 & -0.44 & -0.45 & 10.11 & -0.45 & -0.45 & 10.20 & -0.45 & \\ \end{tabular} \end{ruledtabular} \fnt[1]{Excitation energy larger than the fundamental gap.} + \fnt[2]{Renormalization factor greater than $1.100$.} \end{table*} \end{squeezetable} @@ -898,54 +899,54 @@ In accordance with the success of the dTDA, the remaining calculations of the pr & \tabc{CIS(D)} & \tabc{ADC(2)} & \tabc{CCSD} & \tabc{CC2} & \tabc{TBE} \\ % & \tabc{B3LYP} & \tabc{PBE0} & \tabc{M06-2X} & \tabc{CAM-B3LYP} & \tabc{LC-$\omega$HPBE} \\ \hline - \ce{H2O} & $^3B_1(n \ra 3s)$ & Ryd. & 13.58 & 8.14 & 7.98 & -0.15 & 1.014 + \ce{H2O} & $^3B_1(n \ra 3s)$ & Ryd. & 13.58 & 7.62 & 7.48 & -0.14 & 1.009 & 7.25 & 6.86 & 7.20 & 6.91 & 6.92 \\ % & 6.55 & 6.75 & 7.12 & 6.72 & 7.04 \\ - & $^3A_2(n \ra 3p)$ & Ryd. & & 9.97 & 9.89 & -0.07 & 1.008 + & $^3A_2(n \ra 3p)$ & Ryd. & & 9.61 & 9.50 & -0.11 & 1.007 & 9.24 & 8.72 & 9.20 & 8.77 & 8.91 \\ % & 8.22 & 8.45 & 8.77 & 8.54 & 8.92 \\ - & $^3A_1(n \ra 3s)$ & Ryd. & & 10.28 & 10.13 & -0.15 & 1.012 + & $^3A_1(n \ra 3s)$ & Ryd. & & 9.80 & 9.66 & -0.14 & 1.008 & 9.54 & 9.15 & 9.49 & 9.20 & 9.30 \\ % & 8.60 & 8.82 & 9.24 & 8.79 & 9.11 \\ \\ - \ce{N2} & $^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 19.20 & 9.50 & 8.46 & -1.04 & 1.060 & 8.20 & 8.15 & 7.66 & 8.19 & 7.70 \\ - & $^3\Pi_g(n \ra \pis)$ & Val. & & 9.85 & 9.27 & -0.58 & 1.050 & 8.33 & 8.20 & 8.09 & 8.19 & 8.01 \\ - & $^3\Delta_u(\pi \ra \pis)$ & Val. & & 10.19 & 9.24 & -0.95 & 1.060 & 9.30 & 9.25 & 8.91 & 9.30 & 8.87 \\ - & $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & & 10.89 & 10.06 & -0.82 & 1.058 & 10.29 & 10.23 & 9.83 & 10.29 & 9.66 \\ + \ce{N2} & $^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 19.20 & 8.02 & 7.38 & -0.64 & 1.032 & 8.20 & 8.15 & 7.66 & 8.19 & 7.70 \\ + & $^3\Pi_g(n \ra \pis)$ & Val. & & 8.66 & 8.10 & -0.56 & 1.031 & 8.33 & 8.20 & 8.09 & 8.19 & 8.01 \\ + & $^3\Delta_u(\pi \ra \pis)$ & Val. & & 9.04 & 8.48 & -0.56 & 1.031 & 9.30 & 9.25 & 8.91 & 9.30 & 8.87 \\ + & $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & & 10.11 & 9.66 & -0.45 & 1.029 & 10.29 & 10.23 & 9.83 & 10.29 & 9.66 \\ \\ - \ce{CO} & $^3\Pi(n \ra \pis)$ & Val. & 16.46 & 8.10 & 7.33 & -0.77 & 1.055 & 6.51 & 6.45 & 6.36 & 6.42 & 6.28 \\ - & $^3\Sigma^+(\pi \ra \pis)$ & Val. & & 9.61 & 9.04 & -0.57 & 1.037 & 8.63 & 8.54 & 8.34 & 8.72 & 8.45 \\ - & $^3\Delta(\pi \ra \pis)$ & Val. & & 10.20 & 9.69 & -0.50 & 1.036 & 9.44 & 9.33 & 9.23 & 9.56 & 9.27 \\ - & $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & & 10.79 & 10.38 & -0.42 & 1.034 & 10.10 & 10.01 & 9.81 & 10.27 & 9.80 \\ - & $^3\Sigma_u^+$ & Ryd. & & 11.48 & 11.38 & -0.10 & 1.010 & 10.98 & 10.83 & 10.71 & 10.60 & 10.47 \\ + \ce{CO} & $^3\Pi(n \ra \pis)$ & Val. & 16.46 & 6.80 & 6.25 & -0.55 & 1.031 & 6.51 & 6.45 & 6.36 & 6.42 & 6.28 \\ + & $^3\Sigma^+(\pi \ra \pis)$ & Val. & & 8.56 & 8.06 & -0.50 & 1.025 & 8.63 & 8.54 & 8.34 & 8.72 & 8.45 \\ + & $^3\Delta(\pi \ra \pis)$ & Val. & & 9.39 & 8.96 & -0.43 & 1.024 & 9.44 & 9.33 & 9.23 & 9.56 & 9.27 \\ + & $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & & 10.25 & 9.90 & -0.35 & 1.023 & 10.10 & 10.01 & 9.81 & 10.27 & 9.80 \\ + & $^3\Sigma_u^+$ & Ryd. & & 11.17 & 11.07 & -0.10 & 1.008 & 10.98 & 10.83 & 10.71 & 10.60 & 10.47 \\ \\ - \ce{HNO} & $^3A''(n \ra \pis)$ & Val. & 11.71 & 3.05 & 2.35 & -0.71 & 1.069 + \ce{HNO} & $^3A''(n \ra \pis)$ & Val. & 11.71 & 1.27 & 0.67 & -0.60 & 1.036 & 0.91 & 0.78 & 0.85 & 0.84 & 0.88 \\ % & -0.47 & -0.61 & 0.36 & -0.49 & -0.58 \\ - & $^3A'(\pi \ra \pis)$ & Val. & & 6.69 & 6.70 & 0.01 & 1.000 + & $^3A'(\pi \ra \pis)$ & Val. & & 5.55 & 4.87 & -0.69 & 1.037 & 5.72 & 5.46 & 5.49 & 5.44 & 5.61 \\ % & 4.73 & 4.46 & 5.27 & 4.55 & 4.57 \\ \\ - \ce{C2H2} & $^3\Sigma_{u}^+(\pi \ra \pis)$ & Val. & 12.28 & 7.22 & 6.48 & -0.73 & 1.056 + \ce{C2H2} & $^3\Sigma_{u}^+(\pi \ra \pis)$ & Val. & 12.28 & 5.83 & 5.32 & -0.51 & 1.031 & 5.79 & 5.75 & 5.45 & 5.76 & 5.53 \\ - & $^3\Delta_{u}(\pi \ra \pis)$ & Val. & & 7.70 & 7.08 & -0.62 & 1.053 + & $^3\Delta_{u}(\pi \ra \pis)$ & Val. & & 6.64 & 6.23 & -0.41 & 1.028 & 6.62 & 6.57 & 6.41 & 6.60 & 6.40 \\ - & $^3\Sigma_{u}^-(\pi \ra \pis)$ & Val. & & 8.16 & 7.66 & -0.51 & 1.049 + & $^3\Sigma_{u}^-(\pi \ra \pis)$ & Val. & & 7.37 & 7.05 & -0.32 & 1.026 & 7.31 & 7.27 & 7.12 & 7.29 & 7.08 \\ \\ - \ce{C2H4} & $^3B_{1u}(\pi \ra \pis)$ & Val. & 11.49 & 6.54 & 5.85 & -0.69 & 1.065 + \ce{C2H4} & $^3B_{1u}(\pi \ra \pis)$ & Val. & 11.49 & 4.95 & 4.49 & -0.46 & 1.032 & 4.62 & 4.59 & 4.46 & 4.59 & 4.54 \\ % & 4.07 & 3.84 & 4.54 & 3.92 & 3.55 \\ - & $^3B_{3u}(\pi \ra 3s)$ & Ryd. & & 7.61 & 7.55 & -0.06 & 1.008 + & $^3B_{3u}(\pi \ra 3s)$ & Ryd. & & 7.46 & 7.42 & -0.04 & 1.004 & 7.26 & 7.23 & 7.29 & 7.19 & 7.23 \\ % & 6.54 & 6.74 & 6.90 & 6.83 & 7.41 \\ - & $^3B_{1g}(\pi \ra 3p)$ & Ryd. & & 8.36 & 8.31 & -0.05 & 1.006 % 4th state in BSE + & $^3B_{1g}(\pi \ra 3p)$ & Ryd. & & 8.23 & 8.19 & -0.04 & 1.004 & 7.97 & 7.95 & 8.03 & 7.91 & 7.98 \\ % & 7.14 & 7.34 & 7.46 & 7.45 & 7.53 \\ \\ - \ce{CH2O} & $^3A_2(n \ra \pis)$ & Val. & 12.00 & 5.53 & 5.05 & -0.47 & 1.049 & 3.58 & 3.46 & 3.56 & 3.59 & 3.58 \\ - & $^3A_1(\pi \ra \pis)$ & Val. & & 8.15 & 7.32 & -0.83 & 1.067 & 6.27 & 6.20 & 5.97 & 6.30 & 6.06 \\ - & $^3B_2(n \ra 3s)$ & Ryd. & & 7.51 & 7.54 & 0.03 & 0.994 & 6.66 & 6.39 & 7.08 & 6.44 & 7.06 \\ + \ce{CH2O} & $^3A_2(n \ra \pis)$ & Val. & 12.00 & 4.28 & 3.87 & -0.40 & 1.027 & 3.58 & 3.46 & 3.56 & 3.59 & 3.58 \\ + & $^3A_1(\pi \ra \pis)$ & Val. & & 6.31 & 5.75 & -0.56 & 1.033 & 6.27 & 6.20 & 5.97 & 6.30 & 6.06 \\ + & $^3B_2(n \ra 3s)$ & Ryd. & & 7.60 & 7.56 & -0.05 & 1.002 & 6.66 & 6.39 & 7.08 & 6.44 & 7.06 \\ % & $^3B_2(n \ra 3p)$* & & 8.62 & 8.61 & -0.00 & 0.998 & 7.52 & 7.41 & 7.94 & 7.45 & 7.94 \\ % & $^3A_1(n \ra 3p)$* & & 8.75 & 8.69 & -0.06 & 1.007 & 7.68 & 7.40 & 8.09 & 7.44 & 8.10 \\ % & $^3B_1(n \ra 3d)$* & & 8.82 & 8.82 & -0.01 & 1.000 & 8.57 & 8.39 & 8.43 & 8.52 & 8.42 \\ @@ -965,7 +966,7 @@ Moreover, we have observed that an iterative, self-consistent resolution [where \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. + Singlet and triplet 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. \label{tab:BigMol} } @@ -979,6 +980,9 @@ Moreover, we have observed that an iterative, self-consistent resolution [where & $^1A'(n \ra \pis)$ & Val. & & 6.86 & 6.70 & -0.16 & 1.023 & 6.67 \\ & $^1A''(n \ra \pis)$ & Val. & & 7.85 & 7.71 & -0.14 & 1.012 & 6.75 \\ & $^1A'(n \ra 3s)$ & Ryd. & & 7.57 & 7.53 & -0.04 & 1.004 & 6.99 \\ + \\ + & $^3A''(n \ra \pis)$ & Val. & & 3.97 & 3.54 & -0.43 & 1.031 & 3.47 \\ + & $^3A'(\pi \ra \pis)$ & Val. & & 4.03 & 3.61 & -0.42 & 1.032 & 3.95 \\ \\ 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 \\ diff --git a/Data/C2H2_aVTZ.out b/Data/C2H2_aVTZ.out index cb2d722..4c7999e 100644 --- a/Data/C2H2_aVTZ.out +++ b/Data/C2H2_aVTZ.out @@ -423,7 +423,7 @@ Nuclear repulsion : ----------------------------------------------------------------------- -1073 significant shell pairs computed in 0.327559 seconds +1073 significant shell pairs computed in 0.306747 seconds 1 2 3 @@ -469,10 +469,10 @@ Nuclear repulsion : 145 148 154 -Computed ERIs in 74.373776 seconds +Computed ERIs in 73.907750 seconds Scaling integrals by 1.0000000000000000 - Total CPU time for reading integrals = 33.438 seconds + Total CPU time for reading integrals = 31.374 seconds Eigenvalue 1 is very small in Lowdin orthogonalization = 3.0307232925702400E-007 Eigenvalue 2 is very small in Lowdin orthogonalization = 3.2097561717951528E-007 @@ -487,36 +487,36 @@ Computed ERIs in 74.373776 seconds ---------------------------------------------------- | # | HF energy | Conv | HL Gap | ---------------------------------------------------- - | 1 | -47.2009841466 | 1.449079 | 0.000000 | - | 2 | -91.7638263420 | 1.383516 | 0.252487 | - | 3 | -76.0523003742 | 0.245319 | 0.205609 | - | 4 | -76.5783350739 | 0.237979 | 0.205339 | - | 5 | -76.6889719827 | 0.238282 | 0.180900 | - | 6 | -77.2953250850 | 0.241130 | 0.241203 | - | 7 | -78.0911250066 | 0.177450 | 0.438419 | - | 8 | -76.8452324486 | 0.006319 | 0.440330 | - | 9 | -76.8451950904 | 0.000876 | 0.439594 | - | 10 | -76.8510295126 | 0.000082 | 0.439624 | - | 11 | -76.8503757752 | 0.000015 | 0.439608 | - | 12 | -76.8504168277 | 0.000002 | 0.439609 | - | 13 | -76.8504144186 | 0.000000 | 0.439608 | - | 14 | -76.8504153826 | 0.000000 | 0.439608 | + | 1 | -47.2009841467 | 1.449079 | 0.000000 | + | 2 | -91.7638263539 | 1.383516 | 0.252487 | + | 3 | -76.0523003998 | 0.245319 | 0.205609 | + | 4 | -76.5783350721 | 0.237979 | 0.205339 | + | 5 | -76.6889720277 | 0.238282 | 0.180900 | + | 6 | -77.2953251153 | 0.241130 | 0.241203 | + | 7 | -78.0911249492 | 0.177450 | 0.438419 | + | 8 | -76.8452324350 | 0.006319 | 0.440330 | + | 9 | -76.8451950929 | 0.000876 | 0.439594 | + | 10 | -76.8510295125 | 0.000082 | 0.439624 | + | 11 | -76.8503757750 | 0.000015 | 0.439608 | + | 12 | -76.8504168272 | 0.000002 | 0.439609 | + | 13 | -76.8504144184 | 0.000000 | 0.439608 | + | 14 | -76.8504153875 | 0.000000 | 0.439608 | ---------------------------------------------------- ----------------------------------------- Summary ----------------------------------------- - One-electron energy = -151.6183791312 - Kinetic energy = 76.6867996503 - Potential energy = -228.3051787815 + One-electron energy = -151.6183791400 + Kinetic energy = 76.6867996584 + Potential energy = -228.3051787984 ----------------------------------------- - Two-electron energy = 50.0214110927 - Coulomb energy = 61.0022774723 - Exchange energy = -10.9808663796 + Two-electron energy = 50.0214110966 + Coulomb energy = 61.0022774768 + Exchange energy = -10.9808663802 ----------------------------------------- - Electronic energy = -101.5969680385 + Electronic energy = -101.5969680434 Nuclear repulsion = 24.7465526559 - Hartree-Fock energy = -76.8504153826 + Hartree-Fock energy = -76.8504153875 ----------------------------------------- HF HOMO energy (eV) = -11.161904 HF LUMO energy (eV) = 0.800452 @@ -527,5157 +527,5157 @@ Computed ERIs in 74.373776 seconds MO coefficients --------------------------------------- 1 2 3 4 5 - 1 -0.70629509 -0.70692174 0.01354635 0.00622625 0.00041277 - 2 -0.00101979 -0.00069291 -0.68076352 -0.45090939 0.01856030 - 3 -0.03669579 -0.03680884 -0.09243009 -0.05909264 -0.00201445 - 4 0.18004314 0.26983061 -0.33316954 -1.29750458 0.37559348 - 5 -0.00251599 -0.01119620 -0.00653788 -0.03899925 -0.00455711 + 1 -0.70629589 -0.70692093 -0.01354635 0.00622625 -0.00041277 + 2 -0.00101979 -0.00069291 0.68076352 -0.45090939 -0.01856029 + 3 -0.03669583 -0.03680879 0.09243009 -0.05909264 0.00201446 + 4 0.18004345 0.26983041 0.33316947 -1.29750483 -0.37559331 + 5 -0.00251600 -0.01119620 0.00653786 -0.03899919 0.00455711 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 8 -0.00278463 -0.00427739 0.27237737 -0.31680781 0.62227650 + 8 -0.00278464 -0.00427739 -0.27237737 -0.31680782 -0.62227649 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 11 0.00011104 0.00946679 0.02434993 -0.08350992 0.22764279 + 11 0.00011105 0.00946679 -0.02434992 -0.08350992 -0.22764279 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 14 0.05947867 -0.05225227 -0.01424032 -0.07202033 0.21003981 + 14 0.05947861 -0.05225234 0.01424032 -0.07202035 -0.21003980 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 17 -0.00101090 0.00018168 0.00577328 0.01625178 -0.00007719 - 18 -0.00123196 -0.00127510 0.00709957 0.00401070 0.00024796 + 17 -0.00101090 0.00018168 -0.00577327 0.01625178 0.00007719 + 18 -0.00123196 -0.00127510 -0.00709957 0.00401070 -0.00024796 19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 21 -0.00123196 -0.00127510 0.00709957 0.00401070 0.00024796 + 21 -0.00123196 -0.00127510 -0.00709957 0.00401070 -0.00024796 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 23 -0.00244042 -0.00238366 -0.02276750 -0.01554109 -0.00250427 - 24 -0.00900434 -0.01098852 0.00521418 0.02141465 -0.01453621 + 23 -0.00244042 -0.00238366 0.02276750 -0.01554109 0.00250427 + 24 -0.00900436 -0.01098851 -0.00521418 0.02141466 0.01453621 25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 27 -0.00900434 -0.01098852 0.00521418 0.02141465 -0.01453621 + 27 -0.00900436 -0.01098851 -0.00521418 0.02141466 0.01453621 28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 29 -0.01367454 -0.00420664 -0.00417334 -0.07049606 0.03558272 - 30 0.00827971 0.01450391 0.00092466 -0.07318111 0.01949959 + 29 -0.01367455 -0.00420662 0.00417334 -0.07049606 -0.03558271 + 30 0.00827973 0.01450391 -0.00092467 -0.07318113 -0.01949957 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 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-0.00366450 0.00000000 0.00000000 0.00000000 - 110 -0.00000000 0.00000000 -8.71928506 19.80136959 -3.44463273 - 111 0.00000000 -0.00000000 -2.10585624 -3.43773566 1.33299963 - 112 -0.00000000 0.00000000 29.70946132 22.84588466 -9.35493946 - 113 -0.00000001 0.00000001 19.79107258 23.81312208 -49.23818422 - 114 0.00000000 0.00000000 -0.42200832 0.11570954 0.32825036 - 115 -0.00054239 0.06738011 0.00000000 0.00000000 0.00000000 - 116 0.06738011 0.00054239 0.00000000 0.00000000 0.00000000 + 106 0.00226703 -0.45524201 0.00000000 0.00000000 0.00000000 + 107 5.60774944 0.02792569 0.00000000 0.00000000 0.00000000 + 108 0.00000000 0.00000000 2.33128833 1.19682401 -2.61926200 + 109 -0.45524201 -0.00226703 0.00000000 0.00000000 0.00000000 + 110 -0.00000000 0.00000000 -8.71928505 19.80136960 -3.44463268 + 111 0.00000000 -0.00000000 -2.10585624 -3.43773567 1.33299962 + 112 -0.00000000 0.00000000 29.70946134 22.84588467 -9.35493943 + 113 -0.00000001 0.00000001 19.79107264 23.81312211 -49.23818415 + 114 0.00000000 0.00000000 -0.42200833 0.11570954 0.32825037 + 115 -0.00033555 0.06738146 0.00000000 0.00000000 0.00000000 + 116 0.06738146 0.00033555 0.00000000 0.00000000 0.00000000 117 0.00000000 0.00000000 -0.01147401 0.28309243 -0.23829633 - 118 0.00712127 -0.88465969 0.00000000 0.00000000 0.00000000 - 119 -0.88465969 -0.00712127 0.00000000 0.00000000 0.00000000 - 120 -0.00000000 0.00000000 -9.21362696 -1.89661611 4.01070758 - 121 -0.02088883 2.59497179 0.00000000 0.00000000 0.00000000 - 122 2.59497179 0.02088883 0.00000000 0.00000000 0.00000000 - 123 0.00000000 -0.00000000 -3.68363598 -2.41447064 7.58871041 + 118 0.00440555 -0.88467738 0.00000000 0.00000000 0.00000000 + 119 -0.88467738 -0.00440555 0.00000000 0.00000000 0.00000000 + 120 -0.00000000 0.00000000 -9.21362695 -1.89661612 4.01070758 + 121 -0.01292280 2.59502369 0.00000000 0.00000000 0.00000000 + 122 2.59502369 0.01292280 0.00000000 0.00000000 0.00000000 + 123 0.00000000 -0.00000000 -3.68363598 -2.41447065 7.58871040 124 0.00000000 0.00000000 -0.34037382 -0.38481071 0.13179653 125 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 126 -0.00047417 0.05890559 0.00000000 0.00000000 0.00000000 + 126 -0.00029335 0.05890677 0.00000000 0.00000000 0.00000000 127 0.00000000 0.00000000 -0.34037382 -0.38481071 0.13179653 - 128 0.05890559 0.00047417 0.00000000 0.00000000 0.00000000 + 128 0.05890677 0.00029335 0.00000000 0.00000000 0.00000000 129 0.00000000 0.00000000 0.26436127 -0.46159955 0.30554756 - 130 0.00000000 0.00000000 -1.63372138 1.62282380 2.22636254 + 130 0.00000000 0.00000000 -1.63372137 1.62282380 2.22636254 131 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 132 0.00060328 -0.07494453 0.00000000 0.00000000 0.00000000 - 133 0.00000000 0.00000000 -1.63372138 1.62282380 2.22636254 - 134 -0.07494453 -0.00060328 0.00000000 0.00000000 0.00000000 - 135 0.00000000 0.00000000 -0.50497947 -0.54006039 1.26517205 - 136 0.00000000 -0.00000000 2.10585631 -3.43773576 -1.33299938 - 137 0.00000000 0.00000000 -29.70946118 22.84588531 9.35493781 - 138 -0.00000001 0.00000002 -19.79107204 23.81312569 49.23818269 + 132 0.00037322 -0.07494603 0.00000000 0.00000000 0.00000000 + 133 0.00000000 0.00000000 -1.63372137 1.62282380 2.22636254 + 134 -0.07494603 -0.00037322 0.00000000 0.00000000 0.00000000 + 135 0.00000000 0.00000000 -0.50497947 -0.54006039 1.26517204 + 136 0.00000000 -0.00000000 2.10585630 -3.43773575 -1.33299939 + 137 0.00000000 0.00000000 -29.70946120 22.84588529 9.35493787 + 138 -0.00000001 0.00000002 -19.79107134 23.81312540 49.23818225 139 0.00000000 0.00000000 0.42200832 0.11570952 -0.32825037 - 140 0.00054239 -0.06738012 0.00000000 0.00000000 0.00000000 - 141 -0.06738012 -0.00054239 0.00000000 0.00000000 0.00000000 + 140 0.00033555 -0.06738146 0.00000000 0.00000000 0.00000000 + 141 -0.06738146 -0.00033555 0.00000000 0.00000000 0.00000000 142 0.00000000 0.00000000 -0.01147400 -0.28309244 -0.23829631 - 143 -0.00712127 0.88465968 0.00000000 0.00000000 0.00000000 - 144 0.88465968 0.00712127 0.00000000 0.00000000 0.00000000 - 145 0.00000000 -0.00000000 -9.21362681 1.89661639 4.01070744 - 146 0.02088883 -2.59497183 0.00000000 0.00000000 0.00000000 - 147 -2.59497183 -0.02088883 0.00000000 0.00000000 0.00000000 - 148 -0.00000000 0.00000000 -3.68363580 2.41447120 7.58871027 + 143 -0.00440555 0.88467737 0.00000000 0.00000000 0.00000000 + 144 0.88467737 0.00440555 0.00000000 0.00000000 0.00000000 + 145 0.00000000 -0.00000000 -9.21362682 1.89661638 4.01070745 + 146 0.01292280 -2.59502372 0.00000000 0.00000000 0.00000000 + 147 -2.59502372 -0.01292280 0.00000000 0.00000000 0.00000000 + 148 -0.00000000 0.00000000 -3.68363570 2.41447116 7.58871020 149 0.00000000 0.00000000 0.34037383 -0.38481072 -0.13179650 150 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 151 -0.00047417 0.05890559 0.00000000 0.00000000 0.00000000 + 151 -0.00029335 0.05890677 0.00000000 0.00000000 0.00000000 152 0.00000000 0.00000000 0.34037383 -0.38481072 -0.13179650 - 153 0.05890559 0.00047417 0.00000000 0.00000000 0.00000000 - 154 0.00000000 0.00000000 -0.26436124 -0.46159958 -0.30554753 - 155 -0.00000000 0.00000000 1.63372134 1.62282364 -2.22636265 + 153 0.05890677 0.00029335 0.00000000 0.00000000 0.00000000 + 154 0.00000000 0.00000000 -0.26436125 -0.46159958 -0.30554753 + 155 -0.00000000 0.00000000 1.63372134 1.62282365 -2.22636265 156 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 157 0.00060328 -0.07494455 0.00000000 0.00000000 0.00000000 - 158 -0.00000000 0.00000000 1.63372134 1.62282364 -2.22636265 - 159 -0.07494455 -0.00060328 0.00000000 0.00000000 0.00000000 - 160 0.00000000 0.00000000 0.50497949 -0.54006048 -1.26517201 + 157 0.00037322 -0.07494604 0.00000000 0.00000000 0.00000000 + 158 -0.00000000 0.00000000 1.63372134 1.62282365 -2.22636265 + 159 -0.07494604 -0.00037322 0.00000000 0.00000000 0.00000000 + 160 0.00000000 0.00000000 0.50497948 -0.54006047 -1.26517201 --------------------------------------- MO energies @@ -5685,7 +5685,7 @@ Computed ERIs in 74.373776 seconds 1 1 -11.24420825 2 -11.24048548 - 3 -1.02976635 + 3 -1.02976636 4 -0.77006073 5 -0.68287274 6 -0.41019242 @@ -5701,14 +5701,14 @@ Computed ERIs in 74.373776 seconds 16 0.13224098 17 0.18974545 18 0.18974545 - 19 0.19268633 + 19 0.19268632 20 0.25463350 21 0.26579917 22 0.27689065 23 0.27689065 24 0.30039768 25 0.30039768 - 26 0.33277103 + 26 0.33277102 27 0.37120280 28 0.37337049 29 0.37337049 @@ -5719,13 +5719,13 @@ Computed ERIs in 74.373776 seconds 34 0.41565497 35 0.42973256 36 0.42973256 - 37 0.45894193 + 37 0.45894194 38 0.55212830 39 0.57458450 40 0.57986237 41 0.57986237 - 42 0.68985361 - 43 0.70786396 + 42 0.68985359 + 43 0.70786395 44 0.79864026 45 0.80488199 46 0.80488199 @@ -5735,10 +5735,10 @@ Computed ERIs in 74.373776 seconds 50 0.89099092 51 0.89354764 52 0.89354764 - 53 0.90518847 + 53 0.90518848 54 1.01009050 55 1.01009050 - 56 1.01805724 + 56 1.01805723 57 1.02765825 58 1.02765825 59 1.03392662 @@ -5746,20 +5746,20 @@ Computed ERIs in 74.373776 seconds 61 1.05242325 62 1.14012322 63 1.14012322 - 64 1.18502346 + 64 1.18502345 65 1.19623726 66 1.19623726 67 1.20714234 - 68 1.20714235 - 69 1.21716210 + 68 1.20714234 + 69 1.21716209 70 1.29541819 71 1.29541819 72 1.29667010 73 1.29667010 - 74 1.34570203 + 74 1.34570200 75 1.41111405 76 1.52249367 - 77 1.53842589 + 77 1.53842587 78 1.60370341 79 1.60370341 80 1.63925038 @@ -5769,26 +5769,26 @@ Computed ERIs in 74.373776 seconds 84 1.91125786 85 1.92211053 86 1.92211053 - 87 1.97554130 + 87 1.97554128 88 2.03258985 89 2.03258985 - 90 2.08542765 + 90 2.08542764 91 2.08915770 92 2.08915770 93 2.19264038 - 94 2.34745301 + 94 2.34745299 95 2.41171119 96 2.41171119 97 2.90998787 98 3.05312357 - 99 3.13980182 - 100 3.13980182 + 99 3.13980181 + 100 3.13980181 101 3.17140813 102 3.17140813 - 103 3.26339357 + 103 3.26339356 104 3.34744700 - 105 3.34998718 - 106 3.34998718 + 105 3.34998717 + 106 3.34998717 107 3.36190712 108 3.36190712 109 3.44173905 @@ -5817,7 +5817,7 @@ Computed ERIs in 74.373776 seconds 132 4.67785658 133 4.83408507 134 4.83408507 - 135 4.94344205 + 135 4.94344204 136 5.06433578 137 5.06433578 138 5.10723491 @@ -5834,22 +5834,22 @@ Computed ERIs in 74.373776 seconds 149 7.62307685 150 7.62307685 151 8.39067109 - 152 8.48682952 - 153 9.31237922 + 152 8.48682951 + 153 9.31237921 154 9.48977787 155 9.65259228 156 9.90773476 157 9.90773476 158 11.57156032 - 159 35.19922002 + 159 35.19922001 160 36.75675591 - Total CPU time for RHF = 12.714 seconds + Total CPU time for RHF = 10.908 seconds AO to MO transformation... Please be patient - Total CPU time for AO to MO transformation = 365.833 seconds + Total CPU time for AO to MO transformation = 362.623 seconds ************************************************ @@ -5858,8 +5858,50 @@ Computed ERIs in 74.373776 seconds + + *** Quasiparticle energies obtained by linearization *** + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.440476 | 11.985974 | + | 2 | 0.440476 | 11.985974 | + | 3 | 0.442761 | 12.048136 | + | 4 | 0.442761 | 12.048137 | + | 5 | 0.502241 | 13.666665 | + | 6 | 0.502786 | 13.681495 | + | 7 | 0.504465 | 13.727203 | + | 8 | 0.504465 | 13.727203 | + | 9 | 0.505790 | 13.763238 | + | 10 | 0.505790 | 13.763238 | + | 11 | 0.512678 | 13.950676 | + | 12 | 0.515188 | 14.018992 | + | 13 | 0.515188 | 14.018992 | + | 14 | 0.516663 | 14.059122 | + | 15 | 0.521153 | 14.181303 | + | 16 | 0.521153 | 14.181303 | + | 17 | 0.545534 | 14.844725 | + | 18 | 0.545534 | 14.844726 | + | 19 | 0.599938 | 16.325141 | + | 20 | 0.604082 | 16.437921 | + | 21 | 0.604082 | 16.437922 | + | 22 | 0.620913 | 16.895906 | + | 23 | 0.620913 | 16.895906 | + | 24 | 0.670783 | 18.252927 | + | 25 | 0.670783 | 18.252927 | + | 26 | 0.682306 | 18.566480 | + | 27 | 0.682306 | 18.566480 | + | 28 | 0.687083 | 18.696483 | + | 29 | 0.689063 | 18.750349 | + | 30 | 0.689063 | 18.750349 | + | 31 | 0.697443 | 18.978400 | + | 32 | 0.698165 | 18.998046 | + ------------------------------------------------------------- + ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- @@ -5883,7 +5925,7 @@ Computed ERIs in 74.373776 seconds | 16 | 3.598460 | -0.240152 | 0.991625 | 3.360320 | | 17 | 5.163237 | -0.965725 | 0.964015 | 4.232263 | | 18 | 5.163237 | -0.965725 | 0.964015 | 4.232263 | - | 19 | 5.243262 | -0.171653 | 0.993718 | 5.072688 | + | 19 | 5.243262 | -0.171653 | 0.993718 | 5.072687 | | 20 | 6.928930 | -0.575798 | 0.981167 | 6.363976 | | 21 | 7.232764 | -0.601517 | 0.979735 | 6.643436 | | 22 | 7.534578 | -0.340152 | 0.987791 | 7.198579 | @@ -5906,8 +5948,8 @@ Computed ERIs in 74.373776 seconds | 39 | 15.635241 | -1.265152 | 0.945350 | 14.439229 | | 40 | 15.778859 | -0.744904 | 0.949073 | 15.071890 | | 41 | 15.778859 | -0.744904 | 0.949073 | 15.071890 | - | 42 | 18.771873 | -0.782327 | 0.933000 | 18.041962 | - | 43 | 19.261960 | -0.773819 | 0.936266 | 18.537459 | + | 42 | 18.771872 | -0.782327 | 0.933000 | 18.041961 | + | 43 | 19.261959 | -0.773819 | 0.936266 | 18.537459 | | 44 | 21.732108 | -0.764234 | 0.813359 | 21.110512 | | 45 | 21.901954 | -1.280963 | 0.762313 | 20.925459 | | 46 | 21.901954 | -1.280963 | 0.762313 | 20.925459 | @@ -5920,12 +5962,12 @@ Computed ERIs in 74.373776 seconds | 53 | 24.631433 | -0.817551 | 0.854921 | 23.932492 | | 54 | 27.485963 | -1.440929 | 0.459485 | 26.823878 | | 55 | 27.485963 | -1.440929 | 0.459485 | 26.823878 | - | 56 | 27.702749 | -1.605345 | 0.776289 | 26.456537 | + | 56 | 27.702748 | -1.605345 | 0.776289 | 26.456537 | | 57 | 27.964005 | -1.094256 | 0.769965 | 27.121466 | | 58 | 27.964005 | -1.094256 | 0.769965 | 27.121466 | | 59 | 28.134576 | -1.614177 | 0.609903 | 27.150085 | - | 60 | 28.637895 | -3.553565 | 0.065585 | 28.404836 | - | 61 | 28.637895 | -3.553565 | 0.065585 | 28.404836 | + | 60 | 28.637895 | -3.553566 | 0.065585 | 28.404836 | + | 61 | 28.637895 | -3.553566 | 0.065585 | 28.404836 | | 62 | 31.024333 | -0.749779 | 0.107716 | 30.943570 | | 63 | 31.024333 | -0.749779 | 0.107716 | 30.943570 | | 64 | 32.246131 | -2.009597 | 0.228579 | 31.786778 | @@ -5933,86 +5975,86 @@ Computed ERIs in 74.373776 seconds | 66 | 32.551274 | -3.002075 | 0.116802 | 32.200626 | | 67 | 32.848016 | -1.484253 | 0.545900 | 32.037762 | | 68 | 32.848016 | -1.484253 | 0.545900 | 32.037762 | - | 69 | 33.120668 | -1.774981 | 0.335326 | 32.525471 | + | 69 | 33.120667 | -1.774981 | 0.335326 | 32.525471 | | 70 | 35.250124 | -1.286083 | 0.323412 | 34.834190 | - | 71 | 35.250124 | -1.286083 | 0.323412 | 34.834189 | + | 71 | 35.250124 | -1.286083 | 0.323412 | 34.834190 | | 72 | 35.284191 | -0.910826 | 0.763386 | 34.588879 | | 73 | 35.284191 | -0.910826 | 0.763386 | 34.588879 | - | 74 | 36.618418 | -0.902644 | 0.544454 | 36.126969 | - | 75 | 38.398369 | -0.885090 | 0.557890 | 37.904587 | + | 74 | 36.618417 | -0.902643 | 0.544453 | 36.126969 | + | 75 | 38.398369 | -0.885090 | 0.557890 | 37.904586 | | 76 | 41.429163 | -1.932441 | 0.496490 | 40.469726 | - | 77 | 41.862701 | -1.336150 | 0.108045 | 41.718336 | + | 77 | 41.862700 | -1.336149 | 0.108045 | 41.718336 | | 78 | 43.638992 | -2.177475 | 0.379515 | 42.812607 | | 79 | 43.638992 | -2.177475 | 0.379515 | 42.812607 | | 80 | 44.606275 | -1.744172 | 0.383725 | 43.936993 | | 81 | 44.606275 | -1.744172 | 0.383725 | 43.936993 | - | 82 | 47.411500 | -2.033363 | 0.171685 | 47.062402 | + | 82 | 47.411500 | -2.033365 | 0.171685 | 47.062402 | | 83 | 52.007975 | -2.690907 | 0.128120 | 51.663217 | | 84 | 52.007975 | -2.690907 | 0.128120 | 51.663217 | | 85 | 52.303292 | -1.545331 | 0.118291 | 52.120493 | | 86 | 52.303292 | -1.545331 | 0.118291 | 52.120493 | - | 87 | 53.757217 | -1.845490 | 0.185194 | 53.415443 | + | 87 | 53.757216 | -1.845489 | 0.185194 | 53.415443 | | 88 | 55.309587 | -1.372123 | 0.095577 | 55.178444 | | 89 | 55.309587 | -1.372123 | 0.095577 | 55.178444 | - | 90 | 56.747377 | -1.809278 | 0.109545 | 56.549179 | + | 90 | 56.747376 | -1.809279 | 0.109545 | 56.549179 | | 91 | 56.848877 | -1.285748 | 0.306730 | 56.454499 | | 92 | 56.848877 | -1.285748 | 0.306730 | 56.454499 | | 93 | 59.664784 | -1.580378 | 0.142994 | 59.438799 | - | 94 | 63.877450 | -2.400117 | 0.155353 | 63.504585 | - | 95 | 65.626004 | -2.619055 | 0.145337 | 65.245358 | + | 94 | 63.877449 | -2.400116 | 0.155353 | 63.504585 | + | 95 | 65.626004 | -2.619054 | 0.145337 | 65.245358 | | 96 | 65.626004 | -2.619055 | 0.145337 | 65.245358 | | 97 | 79.184803 | -1.308966 | 0.178199 | 78.951547 | | 98 | 83.079724 | -2.092689 | 0.160305 | 82.744255 | - | 99 | 85.438359 | -3.027994 | 0.080389 | 85.194940 | - | 100 | 85.438359 | -3.027994 | 0.080389 | 85.194940 | + | 99 | 85.438359 | -3.027993 | 0.080389 | 85.194941 | + | 100 | 85.438359 | -3.027992 | 0.080389 | 85.194941 | | 101 | 86.298411 | 1.073707 | 0.067615 | 86.371009 | | 102 | 86.298411 | 1.073707 | 0.067615 | 86.371009 | - | 103 | 88.801462 | -3.236443 | 0.052150 | 88.632682 | - | 104 | 91.088673 | -1.839818 | 0.126362 | 90.856190 | - | 105 | 91.157794 | -3.401212 | 0.144702 | 90.665631 | - | 106 | 91.157794 | -3.401212 | 0.144702 | 90.665631 | + | 103 | 88.801462 | -3.236444 | 0.052150 | 88.632681 | + | 104 | 91.088673 | -1.839819 | 0.126362 | 90.856189 | + | 105 | 91.157794 | -3.401213 | 0.144702 | 90.665631 | + | 106 | 91.157794 | -3.401213 | 0.144702 | 90.665631 | | 107 | 91.482152 | -1.898390 | 0.458275 | 90.612167 | | 108 | 91.482152 | -1.898390 | 0.458275 | 90.612167 | | 109 | 93.654490 | -1.478005 | 0.139294 | 93.448612 | | 110 | 93.654490 | -1.478005 | 0.139294 | 93.448612 | | 111 | 95.921005 | -3.089724 | 0.158399 | 95.431595 | | 112 | 95.921005 | -3.089724 | 0.158399 | 95.431595 | - | 113 | 97.045842 | -1.076711 | 0.121380 | 96.915151 | + | 113 | 97.045842 | -1.076714 | 0.121380 | 96.915150 | | 114 | 97.197632 | -2.861223 | 0.124091 | 96.842579 | | 115 | 97.197632 | -2.861223 | 0.124091 | 96.842579 | - | 116 | 100.587747 | -0.874980 | 0.129905 | 100.474082 | - | 117 | 100.587747 | -0.874980 | 0.129905 | 100.474082 | - | 118 | 101.641027 | -3.180847 | 0.149172 | 101.166534 | - | 119 | 103.970594 | -1.180971 | 0.109202 | 103.841629 | - | 120 | 103.970594 | -1.180971 | 0.109202 | 103.841629 | - | 121 | 104.272330 | -3.137692 | 0.086741 | 104.000163 | - | 122 | 109.771221 | -6.425260 | 0.053030 | 109.430492 | - | 123 | 109.771221 | -6.425260 | 0.053030 | 109.430492 | + | 116 | 100.587747 | -0.874981 | 0.129905 | 100.474082 | + | 117 | 100.587747 | -0.874981 | 0.129905 | 100.474082 | + | 118 | 101.641027 | -3.180851 | 0.149172 | 101.166534 | + | 119 | 103.970594 | -1.180973 | 0.109202 | 103.841629 | + | 120 | 103.970594 | -1.180973 | 0.109202 | 103.841629 | + | 121 | 104.272330 | -3.137694 | 0.086741 | 104.000163 | + | 122 | 109.771221 | -6.425260 | 0.053030 | 109.430491 | + | 123 | 109.771221 | -6.425260 | 0.053030 | 109.430491 | | 124 | 111.891311 | -14.202131 | 0.014031 | 111.692045 | | 125 | 111.891311 | -14.202131 | 0.014031 | 111.692045 | - | 126 | 113.485525 | -1.740155 | 0.149478 | 113.225411 | - | 127 | 113.485525 | -1.740155 | 0.149478 | 113.225411 | - | 128 | 113.819966 | -2.728648 | 0.139803 | 113.438494 | - | 129 | 114.170681 | -1.128455 | 0.195973 | 113.949535 | - | 130 | 127.238939 | -7.602334 | 0.030489 | 127.007151 | - | 131 | 127.290961 | -2.829421 | 0.130961 | 126.920416 | - | 132 | 127.290961 | -2.829421 | 0.130961 | 126.920416 | + | 126 | 113.485525 | -1.740152 | 0.149477 | 113.225413 | + | 127 | 113.485525 | -1.740152 | 0.149477 | 113.225413 | + | 128 | 113.819965 | -2.728644 | 0.139803 | 113.438493 | + | 129 | 114.170681 | -1.128456 | 0.195973 | 113.949535 | + | 130 | 127.238939 | -7.602335 | 0.030489 | 127.007151 | + | 131 | 127.290961 | -2.829416 | 0.130961 | 126.920417 | + | 132 | 127.290961 | -2.829416 | 0.130961 | 126.920417 | | 133 | 131.542155 | -3.071369 | 0.126539 | 131.153506 | | 134 | 131.542155 | -3.071369 | 0.126539 | 131.153506 | - | 135 | 134.517910 | -5.639190 | 0.068331 | 134.132578 | - | 136 | 137.807596 | -2.660470 | 0.138429 | 137.439310 | - | 137 | 137.807596 | -2.660470 | 0.138429 | 137.439310 | - | 138 | 138.974941 | -3.051466 | 0.211849 | 138.328489 | - | 139 | 138.974941 | -3.051466 | 0.211849 | 138.328489 | - | 140 | 152.512858 | -3.821558 | 0.049895 | 152.322180 | - | 141 | 157.369097 | -1.136117 | 0.163393 | 157.183463 | - | 142 | 160.539980 | -3.398688 | 0.046265 | 160.382740 | - | 143 | 160.539980 | -3.398688 | 0.046265 | 160.382740 | - | 144 | 167.578880 | -2.328467 | 0.114148 | 167.313090 | - | 145 | 168.688038 | -1.278240 | 0.076248 | 168.590574 | - | 146 | 185.910546 | -7.301998 | 0.034353 | 185.659702 | - | 147 | 185.910546 | -7.301998 | 0.034353 | 185.659702 | - | 148 | 195.556036 | 0.557788 | 0.050245 | 195.584061 | + | 135 | 134.517910 | -5.639192 | 0.068331 | 134.132578 | + | 136 | 137.807596 | -2.660471 | 0.138429 | 137.439310 | + | 137 | 137.807596 | -2.660471 | 0.138429 | 137.439310 | + | 138 | 138.974941 | -3.051467 | 0.211849 | 138.328489 | + | 139 | 138.974941 | -3.051467 | 0.211849 | 138.328489 | + | 140 | 152.512858 | -3.821562 | 0.049895 | 152.322180 | + | 141 | 157.369097 | -1.136118 | 0.163393 | 157.183463 | + | 142 | 160.539980 | -3.398690 | 0.046265 | 160.382740 | + | 143 | 160.539980 | -3.398690 | 0.046265 | 160.382740 | + | 144 | 167.578880 | -2.328468 | 0.114148 | 167.313090 | + | 145 | 168.688038 | -1.278241 | 0.076248 | 168.590574 | + | 146 | 185.910546 | -7.302001 | 0.034353 | 185.659702 | + | 147 | 185.910546 | -7.302001 | 0.034353 | 185.659702 | + | 148 | 195.556036 | 0.557786 | 0.050245 | 195.584061 | | 149 | 207.434487 | -0.662681 | 0.272829 | 207.253688 | | 150 | 207.434487 | -0.662681 | 0.272829 | 207.253688 | | 151 | 228.321790 | 0.120596 | 0.174131 | 228.342790 | @@ -6020,9 +6062,9 @@ Computed ERIs in 74.373776 seconds | 153 | 253.402746 | -2.695449 | 0.256989 | 252.710044 | | 154 | 258.230009 | -1.125834 | 0.149122 | 258.062122 | | 155 | 262.660415 | -2.608461 | 0.074633 | 262.465737 | - | 156 | 269.603195 | 4.348773 | 0.030945 | 269.737767 | - | 157 | 269.603195 | 4.348773 | 0.030945 | 269.737767 | - | 158 | 314.878195 | -7.092739 | 0.045479 | 314.555621 | + | 156 | 269.603195 | 4.348770 | 0.030945 | 269.737767 | + | 157 | 269.603195 | 4.348770 | 0.030945 | 269.737767 | + | 158 | 314.878195 | -7.092733 | 0.045480 | 314.555620 | | 159 | 957.819563 | -6.398271 | 0.880708 | 952.184555 | | 160 | 1000.202274 | -9.038341 | 0.153704 | 998.813047 | ------------------------------------------------------------------------------- @@ -6033,10 +6075,10 @@ Computed ERIs in 74.373776 seconds ------------------------------------------------------------------------------- - Tr@RPA@G0W0 correlation energy (singlet) = -0.4612267758 + Tr@RPA@G0W0 correlation energy (singlet) = -0.4612267759 Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 - Tr@RPA@G0W0 correlation energy = -0.4612267758 - Tr@RPA@G0W0 total energy = -77.3116421585 + Tr@RPA@G0W0 correlation energy = -0.4612267759 + Tr@RPA@G0W0 total energy = -77.3116421634 ------------------------------------------------------------------------------- @@ -6048,9 +6090,9 @@ Computed ERIs in 74.373776 seconds | 1 | 0.270790 | 7.368579 | | 2 | 0.284567 | 7.743470 | | 3 | 0.284567 | 7.743470 | - | 4 | 0.311578 | 8.478458 | + | 4 | 0.311578 | 8.478459 | | 5 | 0.311578 | 8.478459 | - | 6 | 0.329736 | 8.972565 | + | 6 | 0.329736 | 8.972566 | | 7 | 0.329736 | 8.972566 | | 8 | 0.350254 | 9.530892 | | 9 | 0.350254 | 9.530892 | @@ -6083,85 +6125,85 @@ Computed ERIs in 74.373776 seconds -------------------------------- Excitation n. 1: 7.368579 eV -------------------------------- - 6 -> 12 = 0.293530 - 6 -> 18 = -0.392791 - 6 -> 34 = 0.092057 - 7 -> 13 = -0.293530 - 7 -> 17 = -0.392791 + 6 -> 12 = -0.293530 + 6 -> 18 = 0.392791 + 6 -> 34 = -0.092057 + 7 -> 13 = 0.293530 + 7 -> 17 = 0.392791 7 -> 33 = 0.092057 -------------------------------- Excitation n. 2: 7.743470 eV -------------------------------- - 6 -> 13 = 0.306539 - 6 -> 17 = 0.374288 - 6 -> 18 = 0.075037 - 6 -> 33 = -0.073880 - 7 -> 12 = -0.306539 - 7 -> 17 = -0.075037 - 7 -> 18 = 0.374288 - 7 -> 34 = -0.073880 + 6 -> 12 = 0.297155 + 6 -> 13 = 0.097174 + 6 -> 17 = 0.118658 + 6 -> 18 = -0.362825 + 6 -> 34 = 0.071618 + 7 -> 12 = -0.097174 + 7 -> 13 = 0.297155 + 7 -> 17 = 0.362825 + 7 -> 18 = 0.118658 + 7 -> 33 = 0.071618 -------------------------------- Excitation n. 3: 7.743470 eV -------------------------------- - 6 -> 12 = 0.306539 - 6 -> 17 = 0.075037 - 6 -> 18 = -0.374288 - 6 -> 34 = 0.073880 - 7 -> 13 = 0.306539 - 7 -> 17 = 0.374288 - 7 -> 18 = 0.075037 - 7 -> 33 = -0.073880 + 6 -> 12 = -0.097174 + 6 -> 13 = 0.297155 + 6 -> 17 = 0.362825 + 6 -> 18 = 0.118658 + 6 -> 33 = 0.071618 + 7 -> 12 = -0.297155 + 7 -> 13 = -0.097174 + 7 -> 17 = -0.118658 + 7 -> 18 = 0.362825 + 7 -> 34 = -0.071618 -------------------------------- - Excitation n. 4: 8.478458 eV + Excitation n. 4: 8.478459 eV -------------------------------- 7 -> 8 = -0.630992 - 7 -> 14 = 0.137145 + 7 -> 14 = -0.137145 7 -> 16 = -0.277839 -------------------------------- Excitation n. 5: 8.478459 eV -------------------------------- 6 -> 8 = -0.630992 - 6 -> 14 = 0.137145 + 6 -> 14 = -0.137145 6 -> 16 = -0.277839 -------------------------------- - Excitation n. 6: 8.972565 eV + Excitation n. 6: 8.972566 eV -------------------------------- - 7 -> 9 = -0.596137 + 7 -> 9 = 0.596137 7 -> 15 = -0.352130 - 7 -> 20 = -0.135410 + 7 -> 20 = 0.135410 -------------------------------- Excitation n. 7: 8.972566 eV -------------------------------- 6 -> 9 = 0.596137 - 6 -> 15 = 0.352130 + 6 -> 15 = -0.352130 6 -> 20 = 0.135410 -------------------------------- Excitation n. 8: 9.530892 eV -------------------------------- - 6 -> 10 = -0.395582 - 6 -> 11 = 0.293342 - 7 -> 10 = 0.293343 - 7 -> 11 = 0.395582 + 6 -> 11 = -0.490958 + 7 -> 10 = 0.490959 -------------------------------- Excitation n. 9: 9.530892 eV -------------------------------- - 6 -> 10 = 0.293342 - 6 -> 11 = 0.395581 - 7 -> 10 = 0.395582 - 7 -> 11 = -0.293342 + 6 -> 10 = 0.490959 + 7 -> 11 = 0.490959 -------------------------------- Excitation n. 10: 9.569764 eV -------------------------------- - 6 -> 11 = 0.491839 + 6 -> 11 = -0.491839 7 -> 10 = -0.491838 --------------------------------------------------------------------------------------------------- @@ -6174,9 +6216,9 @@ Computed ERIs in 74.373776 seconds 1 7.368579 7.053010 -0.315568 1.025609 2 7.743470 7.458043 -0.285426 1.025491 3 7.743470 7.458043 -0.285426 1.025491 - 4 8.478458 8.457168 -0.021291 1.002577 + 4 8.478459 8.457168 -0.021291 1.002577 5 8.478459 8.457168 -0.021291 1.002577 - 6 8.972565 8.952403 -0.020162 1.002032 + 6 8.972566 8.952404 -0.020162 1.002032 7 8.972566 8.952404 -0.020162 1.002032 8 9.530892 9.496186 -0.034706 1.004342 9 9.530892 9.496186 -0.034706 1.004342 @@ -6189,118 +6231,136 @@ Computed ERIs in 74.373776 seconds ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- - | 1 | 0.265171 | 7.215660 | - | 2 | 0.283016 | 7.701261 | - | 3 | 0.283016 | 7.701261 | - | 4 | 0.300049 | 8.164741 | - | 5 | 0.308698 | 8.400108 | - | 6 | 0.308698 | 8.400108 | - | 7 | 0.328038 | 8.926370 | - | 8 | 0.328038 | 8.926370 | - | 9 | 0.345737 | 9.407991 | - | 10 | 0.351675 | 9.569566 | - | 11 | 0.351675 | 9.569566 | - | 12 | 0.357398 | 9.725290 | - | 13 | 0.360634 | 9.813361 | - | 14 | 0.360634 | 9.813361 | - | 15 | 0.393492 | 10.707450 | - | 16 | 0.397092 | 10.805436 | - | 17 | 0.397092 | 10.805436 | - | 18 | 0.397643 | 10.820421 | - | 19 | 0.397643 | 10.820421 | - | 20 | 0.402001 | 10.939002 | - | 21 | 0.407874 | 11.098815 | - | 22 | 0.407874 | 11.098815 | - | 23 | 0.443168 | 12.059203 | - | 24 | 0.443168 | 12.059203 | - | 25 | 0.471069 | 12.818448 | - | 26 | 0.471069 | 12.818448 | - | 27 | 0.476943 | 12.978278 | - | 28 | 0.476943 | 12.978278 | - | 29 | 0.483813 | 13.165228 | - | 30 | 0.483813 | 13.165228 | - | 31 | 0.500012 | 13.606026 | - | 32 | 0.500012 | 13.606026 | + | 1 | 0.214302 | 5.831442 | + | 2 | 0.244024 | 6.640243 | + | 3 | 0.244024 | 6.640243 | + | 4 | 0.270790 | 7.368579 | + | 5 | 0.304625 | 8.289277 | + | 6 | 0.304625 | 8.289278 | + | 7 | 0.324817 | 8.838733 | + | 8 | 0.324817 | 8.838733 | + | 9 | 0.337960 | 9.196355 | + | 10 | 0.345026 | 9.388628 | + | 11 | 0.345026 | 9.388628 | + | 12 | 0.351682 | 9.569764 | + | 13 | 0.353712 | 9.624984 | + | 14 | 0.353712 | 9.624985 | + | 15 | 0.387549 | 10.545752 | + | 16 | 0.391608 | 10.656190 | + | 17 | 0.391608 | 10.656190 | + | 18 | 0.391958 | 10.665720 | + | 19 | 0.391958 | 10.665720 | + | 20 | 0.396189 | 10.780844 | + | 21 | 0.405250 | 11.027403 | + | 22 | 0.405250 | 11.027403 | + | 23 | 0.436680 | 11.882663 | + | 24 | 0.436680 | 11.882663 | + | 25 | 0.459838 | 12.512833 | + | 26 | 0.459838 | 12.512833 | + | 27 | 0.466429 | 12.692190 | + | 28 | 0.466429 | 12.692190 | + | 29 | 0.473334 | 12.880062 | + | 30 | 0.473334 | 12.880062 | + | 31 | 0.478662 | 13.025047 | + | 32 | 0.478662 | 13.025047 | ------------------------------------------------------------- -------------------------------- - Excitation n. 1: 7.215660 eV + Excitation n. 1: 5.831442 eV -------------------------------- - 6 -> 13 = 0.299369 - 6 -> 17 = 0.391910 - 6 -> 33 = -0.081912 - 7 -> 12 = 0.299369 - 7 -> 18 = -0.391910 - 7 -> 34 = 0.081912 + 6 -> 13 = 0.255129 + 6 -> 17 = 0.410518 + 6 -> 33 = 0.127865 + 7 -> 12 = 0.255129 + 7 -> 18 = -0.410518 + 7 -> 34 = 0.127865 -------------------------------- - Excitation n. 2: 7.701261 eV + Excitation n. 2: 6.640243 eV -------------------------------- - 6 -> 12 = -0.313158 - 6 -> 18 = 0.376428 - 7 -> 13 = -0.313158 - 7 -> 17 = -0.376428 + 6 -> 12 = -0.249977 + 6 -> 13 = -0.109424 + 6 -> 17 = -0.161711 + 6 -> 18 = 0.369406 + 6 -> 34 = -0.100412 + 7 -> 12 = 0.109424 + 7 -> 13 = -0.249977 + 7 -> 17 = -0.369406 + 7 -> 18 = -0.161711 + 7 -> 33 = -0.100412 -------------------------------- - Excitation n. 3: 7.701261 eV + Excitation n. 3: 6.640243 eV -------------------------------- - 6 -> 13 = -0.313158 - 6 -> 17 = -0.376428 - 7 -> 12 = 0.313158 - 7 -> 18 = -0.376428 + 6 -> 12 = -0.109424 + 6 -> 13 = 0.249977 + 6 -> 17 = 0.369406 + 6 -> 18 = 0.161711 + 6 -> 33 = 0.100412 + 7 -> 12 = -0.249977 + 7 -> 13 = -0.109424 + 7 -> 17 = -0.161711 + 7 -> 18 = 0.369406 + 7 -> 34 = -0.100412 -------------------------------- - Excitation n. 4: 8.164741 eV + Excitation n. 4: 7.368579 eV -------------------------------- - 6 -> 12 = -0.338192 - 6 -> 18 = 0.367135 - 7 -> 13 = 0.338192 - 7 -> 17 = 0.367135 + 6 -> 12 = 0.293530 + 6 -> 18 = -0.392791 + 6 -> 34 = 0.092057 + 7 -> 13 = -0.293530 + 7 -> 17 = -0.392791 + 7 -> 33 = -0.092057 -------------------------------- - Excitation n. 5: 8.400108 eV + Excitation n. 5: 8.289277 eV -------------------------------- - 7 -> 8 = 0.617345 - 7 -> 14 = -0.161125 - 7 -> 16 = 0.288303 - 7 -> 26 = -0.075544 + 7 -> 8 = -0.595313 + 7 -> 14 = -0.194855 + 7 -> 16 = -0.301484 + 7 -> 21 = -0.071020 + 7 -> 26 = 0.092718 -------------------------------- - Excitation n. 6: 8.400108 eV + Excitation n. 6: 8.289278 eV -------------------------------- - 6 -> 8 = -0.617345 - 6 -> 14 = 0.161125 - 6 -> 16 = -0.288303 - 6 -> 26 = 0.075544 + 6 -> 8 = -0.595313 + 6 -> 14 = -0.194855 + 6 -> 16 = -0.301484 + 6 -> 21 = -0.071020 + 6 -> 26 = 0.092718 -------------------------------- - Excitation n. 7: 8.926370 eV + Excitation n. 7: 8.838733 eV -------------------------------- - 7 -> 9 = 0.589453 - 7 -> 15 = 0.359494 - 7 -> 20 = 0.145586 + 7 -> 9 = -0.565346 + 7 -> 15 = 0.376373 + 7 -> 20 = -0.179770 -------------------------------- - Excitation n. 8: 8.926370 eV + Excitation n. 8: 8.838733 eV -------------------------------- - 6 -> 9 = -0.589453 - 6 -> 15 = -0.359494 - 6 -> 20 = -0.145586 + 6 -> 9 = 0.565346 + 6 -> 15 = -0.376373 + 6 -> 20 = 0.179770 -------------------------------- - Excitation n. 9: 9.407991 eV + Excitation n. 9: 9.196355 eV -------------------------------- - 6 -> 10 = -0.491038 - 6 -> 35 = 0.072900 - 7 -> 11 = -0.491038 - 7 -> 36 = 0.072901 + 6 -> 10 = 0.485906 + 6 -> 35 = 0.093869 + 7 -> 11 = -0.485906 + 7 -> 36 = 0.093869 -------------------------------- - Excitation n. 10: 9.569566 eV + Excitation n. 10: 9.388628 eV -------------------------------- - 6 -> 11 = -0.492985 - 7 -> 10 = -0.492986 + 6 -> 10 = -0.396193 + 6 -> 11 = 0.287163 + 7 -> 10 = -0.287164 + 7 -> 11 = -0.396193 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies @@ -6309,27 +6369,27 @@ Computed ERIs in 74.373776 seconds --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- - 1 7.215660 6.481718 -0.733943 1.056432 - 2 7.701261 7.080567 -0.620693 1.052911 - 3 7.701261 7.080567 -0.620693 1.052911 - 4 8.164741 7.655735 -0.509006 1.049060 - 5 8.400108 8.346843 -0.053265 1.005867 - 6 8.400108 8.346843 -0.053265 1.005867 - 7 8.926370 8.880240 -0.046130 1.004129 - 8 8.926370 8.880240 -0.046130 1.004129 - 9 9.407991 9.320336 -0.087655 1.010264 - 10 9.569566 9.497555 -0.072011 1.009183 + 1 5.831442 5.319658 -0.511784 1.030719 + 2 6.640243 6.234391 -0.405851 1.027990 + 3 6.640243 6.234391 -0.405851 1.027990 + 4 7.368579 7.053010 -0.315568 1.025609 + 5 8.289277 8.252210 -0.037068 1.003588 + 6 8.289278 8.252210 -0.037068 1.003588 + 7 8.838733 8.795647 -0.043086 1.003341 + 8 8.838733 8.795648 -0.043086 1.003341 + 9 9.196355 9.138384 -0.057971 1.005694 + 10 9.388628 9.344283 -0.044345 1.004768 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.3400676520 - Tr@BSE@G0W0 correlation energy (triplet) = -0.0816350978 - Tr@BSE@G0W0 correlation energy = -0.4217027498 - Tr@BSE@G0W0 total energy = -77.2721181324 + Tr@BSE@G0W0 correlation energy (triplet) = -0.0912164132 + Tr@BSE@G0W0 correlation energy = -0.4312840652 + Tr@BSE@G0W0 total energy = -77.2816994527 ------------------------------------------------------------------------------- - Total CPU time for G0W0 = 1417.919 seconds + Total CPU time for G0W0 = 1500.047 seconds - Total CPU time for QuAcK = 1836.156 seconds + Total CPU time for QuAcK = 1910.477 seconds diff --git a/Data/C2H4_aVTZ.out b/Data/C2H4_aVTZ.out index e8c647c..8979737 100644 --- a/Data/C2H4_aVTZ.out +++ b/Data/C2H4_aVTZ.out @@ -549,7 +549,7 @@ Nuclear repulsion : ----------------------------------------------------------------------- -2068 significant shell pairs computed in 0.675004 seconds +2068 significant shell pairs computed in 0.661141 seconds 1 2 3 @@ -613,10 +613,10 @@ Nuclear repulsion : 195 198 204 -Computed ERIs in 250.365228 seconds +Computed ERIs in 250.136512 seconds Scaling integrals by 1.0000000000000000 - Total CPU time for reading integrals = 183.910 seconds + Total CPU time for reading integrals = 166.015 seconds Eigenvalue 1 is very small in Lowdin orthogonalization = 5.5914551993681974E-007 @@ -9748,12 +9748,12 @@ Computed ERIs in 250.365228 seconds 209 29.09181634 210 34.78089135 - Total CPU time for RHF = 39.586 seconds + Total CPU time for RHF = 33.943 seconds AO to MO transformation... Please be patient - Total CPU time for AO to MO transformation = 2229.977 seconds + Total CPU time for AO to MO transformation = 2094.440 seconds ************************************************ @@ -9762,8 +9762,50 @@ Computed ERIs in 250.365228 seconds + + *** Quasiparticle energies obtained by linearization *** + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.409674 | 11.147797 | + | 2 | 0.417431 | 11.358866 | + | 3 | 0.419089 | 11.403994 | + | 4 | 0.436586 | 11.880104 | + | 5 | 0.478305 | 13.015340 | + | 6 | 0.480759 | 13.082123 | + | 7 | 0.481119 | 13.091926 | + | 8 | 0.496067 | 13.498659 | + | 9 | 0.519321 | 14.131431 | + | 10 | 0.521744 | 14.197391 | + | 11 | 0.541351 | 14.730907 | + | 12 | 0.547882 | 14.908641 | + | 13 | 0.548667 | 14.929981 | + | 14 | 0.549616 | 14.955811 | + | 15 | 0.551427 | 15.005091 | + | 16 | 0.569070 | 15.485193 | + | 17 | 0.570005 | 15.510630 | + | 18 | 0.601648 | 16.371667 | + | 19 | 0.603966 | 16.434751 | + | 20 | 0.612504 | 16.667072 | + | 21 | 0.620023 | 16.871685 | + | 22 | 0.621047 | 16.899543 | + | 23 | 0.626061 | 17.035992 | + | 24 | 0.627687 | 17.080229 | + | 25 | 0.628545 | 17.103583 | + | 26 | 0.628703 | 17.107893 | + | 27 | 0.630528 | 17.157548 | + | 28 | 0.632805 | 17.219511 | + | 29 | 0.647181 | 17.610702 | + | 30 | 0.648170 | 17.637597 | + | 31 | 0.655856 | 17.846750 | + | 32 | 0.671503 | 18.272521 | + ------------------------------------------------------------- + ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- @@ -10128,111 +10170,115 @@ Computed ERIs in 250.365228 seconds ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- - | 1 | 0.240261 | 6.537824 | - | 2 | 0.279825 | 7.614426 | - | 3 | 0.306387 | 8.337225 | - | 4 | 0.307244 | 8.360535 | - | 5 | 0.322032 | 8.762931 | - | 6 | 0.345183 | 9.392899 | - | 7 | 0.345902 | 9.412477 | - | 8 | 0.356492 | 9.700645 | - | 9 | 0.361304 | 9.831596 | - | 10 | 0.364669 | 9.923160 | - | 11 | 0.381575 | 10.383192 | - | 12 | 0.384302 | 10.457386 | - | 13 | 0.385647 | 10.494001 | - | 14 | 0.389258 | 10.592244 | - | 15 | 0.409229 | 11.135699 | - | 16 | 0.410447 | 11.168833 | - | 17 | 0.411112 | 11.186928 | - | 18 | 0.414954 | 11.291470 | - | 19 | 0.425261 | 11.571928 | - | 20 | 0.425413 | 11.576068 | - | 21 | 0.426446 | 11.604196 | - | 22 | 0.436604 | 11.880608 | - | 23 | 0.446579 | 12.152026 | - | 24 | 0.450112 | 12.248178 | - | 25 | 0.456908 | 12.433097 | - | 26 | 0.459903 | 12.514594 | - | 27 | 0.473225 | 12.877106 | - | 28 | 0.475619 | 12.942265 | - | 29 | 0.477977 | 13.006404 | - | 30 | 0.477982 | 13.006542 | - | 31 | 0.479602 | 13.050630 | - | 32 | 0.485547 | 13.212417 | + | 1 | 0.181877 | 4.949137 | + | 2 | 0.274199 | 7.461342 | + | 3 | 0.302305 | 8.226150 | + | 4 | 0.303954 | 8.271008 | + | 5 | 0.313639 | 8.534545 | + | 6 | 0.325173 | 8.848416 | + | 7 | 0.342914 | 9.331166 | + | 8 | 0.344324 | 9.369535 | + | 9 | 0.354806 | 9.654763 | + | 10 | 0.355925 | 9.685226 | + | 11 | 0.373542 | 10.164595 | + | 12 | 0.375955 | 10.230246 | + | 13 | 0.376462 | 10.244065 | + | 14 | 0.382286 | 10.402529 | + | 15 | 0.382372 | 10.404881 | + | 16 | 0.399289 | 10.865197 | + | 17 | 0.401254 | 10.918677 | + | 18 | 0.402697 | 10.957949 | + | 19 | 0.412464 | 11.223724 | + | 20 | 0.414037 | 11.266508 | + | 21 | 0.421759 | 11.476645 | + | 22 | 0.432921 | 11.780382 | + | 23 | 0.434975 | 11.836260 | + | 24 | 0.438797 | 11.940267 | + | 25 | 0.443528 | 12.069002 | + | 26 | 0.453187 | 12.331845 | + | 27 | 0.455404 | 12.392182 | + | 28 | 0.465426 | 12.664875 | + | 29 | 0.465728 | 12.673097 | + | 30 | 0.465941 | 12.678914 | + | 31 | 0.467340 | 12.716969 | + | 32 | 0.479613 | 13.050928 | ------------------------------------------------------------- -------------------------------- - Excitation n. 1: 6.537824 eV + Excitation n. 1: 4.949137 eV -------------------------------- - 8 -> 13 = -0.492250 - 8 -> 21 = 0.502894 - 8 -> 35 = -0.071137 + 8 -> 13 = 0.429149 + 8 -> 21 = -0.550058 + 8 -> 35 = 0.134000 + 8 <- 21 = -0.078852 -------------------------------- - Excitation n. 2: 7.614426 eV + Excitation n. 2: 7.461342 eV -------------------------------- - 8 -> 9 = 0.633836 - 8 -> 15 = 0.100269 - 8 -> 17 = -0.277981 - 8 -> 22 = 0.076512 + 8 -> 9 = 0.612982 + 8 -> 15 = 0.117374 + 8 -> 17 = -0.303811 + 8 -> 22 = 0.091477 -------------------------------- - Excitation n. 3: 8.337225 eV + Excitation n. 3: 8.226150 eV -------------------------------- - 8 -> 10 = 0.641149 - 8 -> 16 = 0.238737 - 8 -> 19 = -0.161244 + 8 -> 11 = 0.620462 + 8 -> 18 = -0.312583 + 8 -> 24 = 0.087828 + 8 -> 34 = -0.074479 -------------------------------- - Excitation n. 4: 8.360535 eV + Excitation n. 4: 8.271008 eV -------------------------------- - 8 -> 11 = -0.644182 - 8 -> 18 = 0.279315 + 8 -> 10 = -0.628349 + 8 -> 16 = -0.249909 + 8 -> 19 = 0.179335 -------------------------------- - Excitation n. 5: 8.762931 eV + Excitation n. 5: 8.534545 eV -------------------------------- - 8 -> 14 = 0.698153 - 8 -> 29 = -0.087688 + 8 -> 14 = -0.691607 + 8 -> 29 = 0.109342 + 8 -> 45 = 0.093938 -------------------------------- - Excitation n. 6: 9.392899 eV + Excitation n. 6: 8.848416 eV -------------------------------- - 8 -> 12 = 0.671375 - 8 -> 20 = -0.217161 + 7 -> 13 = 0.456211 + 7 -> 21 = -0.526536 + 7 -> 35 = 0.093023 -------------------------------- - Excitation n. 7: 9.412477 eV + Excitation n. 7: 9.331166 eV -------------------------------- - 8 -> 9 = -0.168629 - 8 -> 15 = 0.651384 - 8 -> 17 = -0.097379 - 8 -> 22 = 0.098122 - 8 -> 27 = -0.162885 + 8 -> 9 = 0.213742 + 8 -> 15 = -0.627825 + 8 -> 17 = 0.121810 + 8 -> 22 = -0.085215 + 8 -> 27 = 0.185598 -------------------------------- - Excitation n. 8: 9.700645 eV + Excitation n. 8: 9.369535 eV -------------------------------- - 7 -> 13 = -0.498828 - 7 -> 21 = 0.494604 + 8 -> 12 = -0.665320 + 8 -> 20 = 0.231495 -------------------------------- - Excitation n. 9: 9.831596 eV + Excitation n. 9: 9.654763 eV -------------------------------- - 8 -> 13 = 0.506989 - 8 -> 21 = 0.481019 - 8 -> 35 = -0.098637 + 8 -> 13 = 0.563336 + 8 -> 21 = 0.406724 + 8 -> 35 = -0.114634 -------------------------------- - Excitation n. 10: 9.923160 eV + Excitation n. 10: 9.685226 eV -------------------------------- - 8 -> 9 = -0.110127 - 8 -> 17 = -0.383575 - 8 -> 22 = -0.556513 - 8 -> 31 = -0.139520 - 8 -> 40 = 0.088616 + 8 -> 17 = -0.292703 + 8 -> 22 = -0.604576 + 8 -> 31 = -0.151347 + 8 -> 40 = 0.117911 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies @@ -10241,27 +10287,27 @@ Computed ERIs in 250.365228 seconds --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- - 1 6.537824 5.848911 -0.688913 1.064616 - 2 7.614426 7.552265 -0.062161 1.007609 - 3 8.337225 8.309113 -0.028111 1.002988 - 4 8.360535 8.313532 -0.047003 1.006014 - 5 8.762931 8.682941 -0.079990 1.010756 - 6 9.392899 9.382908 -0.009991 1.001097 - 7 9.412477 9.372284 -0.040193 1.004163 - 8 9.700645 9.286339 -0.414306 1.041080 - 9 9.831596 9.727917 -0.103679 1.009773 - 10 9.923160 9.813590 -0.109570 1.011530 + 1 4.949137 4.489141 -0.459997 1.031772 + 2 7.461342 7.419935 -0.041407 1.004309 + 3 8.226150 8.188144 -0.038007 1.003877 + 4 8.271008 8.247902 -0.023106 1.002036 + 5 8.534545 8.484705 -0.049840 1.005457 + 6 8.848416 8.555211 -0.293205 1.022285 + 7 9.331166 9.304055 -0.027111 1.002481 + 8 9.369535 9.361248 -0.008287 1.000785 + 9 9.654763 9.617549 -0.037215 1.002537 + 10 9.685226 9.608077 -0.077149 1.007122 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.3681219982 - Tr@BSE@G0W0 correlation energy (triplet) = -0.0705848947 - Tr@BSE@G0W0 correlation energy = -0.4387068928 - Tr@BSE@G0W0 total energy = -78.5038256245 + Tr@BSE@G0W0 correlation energy (triplet) = -0.1059612146 + Tr@BSE@G0W0 correlation energy = -0.4740832128 + Tr@BSE@G0W0 total energy = -78.5392019445 ------------------------------------------------------------------------------- - Total CPU time for G0W0 = 7413.962 seconds + Total CPU time for G0W0 = 7680.159 seconds - Total CPU time for QuAcK = 9885.889 seconds + Total CPU time for QuAcK = 9991.022 seconds diff --git a/Data/CH2O_aVTZ.out b/Data/CH2O_aVTZ.out index 00a631d..905e6f6 100644 --- a/Data/CH2O_aVTZ.out +++ b/Data/CH2O_aVTZ.out @@ -423,7 +423,7 @@ Nuclear repulsion : ----------------------------------------------------------------------- -1081 significant shell pairs computed in 0.434494 seconds +1081 significant shell pairs computed in 0.439237 seconds 1 2 3 @@ -469,10 +469,10 @@ Nuclear repulsion : 145 148 154 -Computed ERIs in 110.693226 seconds +Computed ERIs in 86.501137 seconds Scaling integrals by 1.0000000000000000 - Total CPU time for reading integrals = 68.704 seconds + Total CPU time for reading integrals = 50.402 seconds ************************************************ @@ -498,7 +498,7 @@ Computed ERIs in 110.693226 seconds | 11 | -113.9147414274 | 0.000123 | 0.470032 | | 12 | -113.9143632172 | 0.000030 | 0.470023 | | 13 | -113.9143547115 | 0.000004 | 0.470020 | - | 14 | -113.9143786002 | 0.000002 | 0.470020 | + | 14 | -113.9143786001 | 0.000002 | 0.470020 | | 15 | -113.9143732240 | 0.000000 | 0.470020 | | 16 | -113.9143736624 | 0.000000 | 0.470020 | | 17 | -113.9143732466 | 0.000000 | 0.470020 | @@ -528,1366 +528,1366 @@ Computed ERIs in 110.693226 seconds MO coefficients --------------------------------------- 1 2 3 4 5 - 1 -0.00024542 0.99981744 -0.01476691 -0.00931344 0.00000000 - 2 -0.00100666 0.00208707 0.42295126 0.68020551 0.00000000 - 3 0.00025873 0.04911607 0.06677114 0.09659623 0.00000000 - 4 -0.02140544 -0.02406210 -0.05230496 0.14444110 0.00000000 - 5 -0.00362159 -0.00383555 -0.00449954 0.01690700 0.00000000 + 1 -0.00024542 -0.99981744 -0.01476691 -0.00931344 0.00000000 + 2 -0.00100666 -0.00208707 0.42295126 0.68020551 0.00000000 + 3 0.00025873 -0.04911607 0.06677114 0.09659623 0.00000000 + 4 -0.02140544 0.02406210 -0.05230496 0.14444110 0.00000000 + 5 -0.00362159 0.00383555 -0.00449954 0.01690700 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.63439087 - 8 -0.00027407 -0.00002712 0.28488040 -0.27943719 0.00000000 + 7 0.00000000 0.00000000 0.00000000 0.00000000 0.63439087 + 8 -0.00027407 0.00002712 0.28488040 -0.27943719 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 10 0.00000000 0.00000000 0.00000000 0.00000000 -0.27461264 - 11 -0.00799680 0.00191824 0.07738404 -0.14278127 0.00000000 + 10 0.00000000 0.00000000 0.00000000 0.00000000 0.27461264 + 11 -0.00799680 -0.00191824 0.07738404 -0.14278127 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.12975307 - 14 0.00300568 0.00339457 -0.00960010 -0.03838457 -0.00000000 + 13 0.00000000 0.00000000 0.00000000 0.00000000 0.12975307 + 14 0.00300568 -0.00339457 -0.00960010 -0.03838457 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00417353 - 17 -0.00045747 0.00021438 -0.00079276 0.00129090 0.00000000 - 18 0.00020465 0.00141263 -0.00694192 -0.00484945 0.00000000 + 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00417353 + 17 -0.00045747 -0.00021438 -0.00079276 0.00129090 0.00000000 + 18 0.00020465 -0.00141263 -0.00694192 -0.00484945 0.00000000 19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 21 0.00027759 0.00199486 -0.00437706 0.01450670 0.00000000 - 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00316248 - 23 -0.00068825 0.00237520 0.02252368 0.00103734 0.00000000 - 24 -0.00018837 0.00834793 -0.00257985 -0.01120441 0.00000000 + 21 0.00027759 -0.00199486 -0.00437706 0.01450670 0.00000000 + 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00316248 + 23 -0.00068825 -0.00237520 0.02252368 0.00103734 0.00000000 + 24 -0.00018837 -0.00834793 -0.00257985 -0.01120441 0.00000000 25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 27 0.00351074 0.01218977 0.02425119 0.04881674 0.00000000 - 28 0.00000000 0.00000000 0.00000000 0.00000000 0.03960247 - 29 0.00037723 0.01298621 0.04347898 0.00299021 0.00000000 - 30 -0.00040959 0.00161592 -0.01270457 -0.01063553 0.00000000 + 27 0.00351074 -0.01218977 0.02425119 0.04881674 0.00000000 + 28 0.00000000 0.00000000 0.00000000 0.00000000 -0.03960247 + 29 0.00037723 -0.01298621 0.04347898 0.00299021 0.00000000 + 30 -0.00040959 -0.00161592 -0.01270457 -0.01063553 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 33 -0.00335092 0.00011291 -0.01268672 -0.00907958 0.00000000 - 34 0.00000000 0.00000000 0.00000000 0.00000000 0.02278293 - 35 -0.00069439 0.00122836 -0.04169691 -0.02464857 0.00000000 + 33 -0.00335092 -0.00011291 -0.01268672 -0.00907958 0.00000000 + 34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02278293 + 35 -0.00069439 -0.00122836 -0.04169691 -0.02464857 0.00000000 36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00151621 - 38 0.00035459 -0.00019381 -0.00000554 -0.00059722 0.00000000 + 37 0.00000000 0.00000000 0.00000000 0.00000000 0.00151621 + 38 0.00035459 0.00019381 -0.00000554 -0.00059722 0.00000000 39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 42 0.00000000 0.00000000 0.00000000 0.00000000 -0.00798132 - 43 0.00006877 -0.00103817 -0.00639394 -0.00801505 0.00000000 - 44 0.00000000 0.00000000 0.00000000 0.00000000 -0.01274079 - 45 -0.00013772 0.00023913 0.01261908 -0.00237018 0.00000000 + 42 0.00000000 0.00000000 0.00000000 0.00000000 0.00798132 + 43 0.00006877 0.00103817 -0.00639394 -0.00801505 0.00000000 + 44 0.00000000 0.00000000 0.00000000 0.00000000 0.01274079 + 45 -0.00013772 -0.00023913 0.01261908 -0.00237018 0.00000000 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000659 - 48 -0.00127016 0.00028458 0.00419835 -0.00384794 0.00000000 + 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000659 + 48 -0.00127016 -0.00028458 0.00419835 -0.00384794 0.00000000 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00746429 - 53 -0.00331690 -0.00145103 -0.00604789 -0.02688436 0.00000000 - 54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00326304 - 55 -0.00152473 0.00125553 0.01304196 -0.00886138 0.00000000 - 56 -0.99531381 -0.00036188 -0.01250094 0.00035072 0.00000000 - 57 0.01601965 0.00025429 0.79194133 -0.37121932 0.00000000 - 58 -0.04948598 -0.00020458 0.12100479 -0.05999986 0.00000000 - 59 0.02660858 -0.00758804 0.22392548 -0.17226259 0.00000000 - 60 0.00843850 -0.00062146 0.06075699 -0.00706231 -0.00000000 + 52 0.00000000 0.00000000 0.00000000 0.00000000 0.00746429 + 53 -0.00331690 0.00145103 -0.00604789 -0.02688436 0.00000000 + 54 0.00000000 0.00000000 0.00000000 0.00000000 0.00326304 + 55 -0.00152473 -0.00125553 0.01304196 -0.00886138 0.00000000 + 56 -0.99531381 0.00036188 -0.01250094 0.00035072 0.00000000 + 57 0.01601965 -0.00025429 0.79194133 -0.37121932 0.00000000 + 58 -0.04948598 0.00020458 0.12100479 -0.05999986 0.00000000 + 59 0.02660858 0.00758804 0.22392548 -0.17226259 0.00000000 + 60 0.00843850 0.00062146 0.06075699 -0.00706231 0.00000000 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 62 0.00000000 0.00000000 0.00000000 0.00000000 -0.50067959 - 63 0.00778191 -0.00138167 -0.20222200 -0.22209776 0.00000000 + 62 0.00000000 0.00000000 0.00000000 0.00000000 0.50067959 + 63 0.00778191 0.00138167 -0.20222200 -0.22209776 0.00000000 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 65 0.00000000 0.00000000 0.00000000 0.00000000 -0.21992264 - 66 -0.00671103 0.00115115 -0.08232764 -0.09035504 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.21992264 + 66 -0.00671103 -0.00115115 -0.08232764 -0.09035504 0.00000000 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 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0.00000000 @@ -4781,29 +4781,29 @@ Computed ERIs in 110.693226 seconds 65 0.00000000 0.00000000 0.00000000 1.04922208 1.22454505 66 0.00000000 -2.40331748 -0.03815372 0.00000000 0.00000000 67 3.49929673 0.00000000 0.00000000 0.00000000 0.00000000 - 68 0.00000000 -0.00000000 0.00000000 0.77410952 6.41258326 - 69 0.00000000 -1.93083615 5.95584413 -0.00000000 0.00000000 + 68 0.00000000 0.00000000 0.00000000 0.77410952 6.41258326 + 69 0.00000000 -1.93083615 5.95584413 0.00000000 -0.00000000 70 -0.00753045 0.00000000 0.00000000 0.00000000 0.00000000 71 0.00000000 0.00000000 0.00000000 -0.47919905 1.13529958 - 72 0.00000000 0.95176987 -0.21356073 -0.00000000 0.00000000 + 72 0.00000000 0.95176987 -0.21356073 0.00000000 0.00000000 73 0.00000000 -0.23283609 0.54286688 0.00000000 0.00000000 74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 75 0.03396122 0.00000000 0.00000000 0.00000000 0.00000000 76 0.00000000 -0.28227212 0.40073286 0.00000000 0.00000000 77 0.00000000 0.00000000 0.00000000 0.11381699 0.05574542 78 0.00000000 -0.12107187 0.25864254 0.00000000 0.00000000 - 79 0.00000000 -3.41063479 5.15635900 0.00000000 0.00000000 + 79 0.00000000 -3.41063479 5.15635900 0.00000000 -0.00000000 80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 81 -0.43089257 0.00000000 0.00000000 0.00000000 0.00000000 - 82 0.00000000 -3.45581000 4.93396722 0.00000000 0.00000000 + 82 0.00000000 -3.45580999 4.93396722 0.00000000 -0.00000000 83 0.00000000 0.00000000 0.00000000 -0.67970469 -1.04546607 - 84 0.00000000 -1.31381609 4.11300281 0.00000000 0.00000000 - 85 0.00000000 -5.12885266 4.82388836 0.00000000 0.00000000 + 84 0.00000000 -1.31381609 4.11300281 0.00000000 -0.00000000 + 85 0.00000000 -5.12885266 4.82388836 0.00000000 -0.00000000 86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 87 -0.68005342 0.00000000 0.00000000 0.00000000 0.00000000 88 0.00000000 -4.76788265 3.37025060 0.00000000 -0.00000000 89 0.00000000 0.00000000 0.00000000 -0.15551335 -2.21779247 - 90 0.00000000 -1.95314504 0.65018906 0.00000000 -0.00000000 + 90 0.00000000 -1.95314504 0.65018906 0.00000000 0.00000000 91 -0.10505337 0.00000000 0.00000000 0.00000000 0.00000000 92 0.00000000 0.00000000 0.00000000 0.19939667 -0.02971138 93 0.00000000 0.16447487 0.08457462 0.00000000 0.00000000 @@ -4823,24 +4823,24 @@ Computed ERIs in 110.693226 seconds 107 0.00000000 0.00000000 0.00000000 -0.77875936 -1.33018657 108 0.00000000 -1.08468973 -0.56965957 0.00000000 0.00000000 109 0.00000000 0.00000000 0.00000000 0.47033121 0.40578128 - 110 0.00000000 -3.49396989 -0.21904261 0.00000000 -0.00000000 + 110 0.00000000 -3.49396989 -0.21904261 0.00000000 0.00000000 111 0.00000000 4.35009900 -1.21607823 5.94297509 -5.35823248 112 0.00000000 -8.31112691 7.47056155 -15.91384484 10.97536878 - 113 0.00000000 -5.65201760 2.11255006 6.12079441 -2.80609544 + 113 0.00000000 -5.65201760 2.11255006 6.12079440 -2.80609543 114 0.00000000 -0.07940234 -0.03181197 -0.51168444 0.76302060 115 -0.03460784 0.00000000 0.00000000 0.00000000 0.00000000 116 0.00000000 0.10216545 -0.04564987 -0.19712142 -0.06500359 117 0.00000000 -0.32104081 0.22041652 -0.15030787 -0.41897425 118 -0.02618471 0.00000000 0.00000000 0.00000000 0.00000000 119 0.00000000 3.96490176 -1.70042650 4.85829065 -3.30011098 - 120 0.00000000 -1.03260789 -0.00713872 -3.86082393 1.13425686 + 120 0.00000000 -1.03260789 -0.00713871 -3.86082393 1.13425686 121 -0.18243932 0.00000000 0.00000000 0.00000000 0.00000000 122 0.00000000 1.84372419 -1.55652243 -1.19650431 0.73608724 123 0.00000000 0.66162721 -1.60644267 0.49886869 0.59861243 124 0.00000000 1.00129092 -0.50095620 1.45843138 -1.33259135 125 -0.01549487 0.00000000 0.00000000 0.00000000 0.00000000 126 -0.11696479 0.00000000 0.00000000 0.00000000 0.00000000 - 127 0.00000000 -0.38558557 -0.82185941 0.79889787 -0.35745803 + 127 0.00000000 -0.38558557 -0.82185940 0.79889787 -0.35745803 128 0.00000000 0.67964218 0.06230062 1.01960543 -0.19126674 129 0.00000000 0.61629748 -0.85969059 0.70658901 -1.61292981 130 0.00000000 1.35992483 -1.37563251 1.58673653 -1.40234183 @@ -4851,21 +4851,21 @@ Computed ERIs in 110.693226 seconds 135 0.00000000 1.38482028 -1.95383836 0.98870002 -1.00817958 136 0.00000000 4.35009900 -1.21607823 -5.94297509 5.35823248 137 0.00000000 -8.31112691 7.47056155 15.91384484 -10.97536878 - 138 0.00000000 -5.65201760 2.11255006 -6.12079439 2.80609543 + 138 0.00000000 -5.65201760 2.11255006 -6.12079441 2.80609543 139 0.00000000 -0.07940234 -0.03181197 0.51168444 -0.76302060 140 -0.03460784 0.00000000 0.00000000 0.00000000 0.00000000 141 0.00000000 -0.10216545 0.04564987 -0.19712142 -0.06500359 142 0.00000000 -0.32104081 0.22041652 0.15030787 0.41897425 143 -0.02618471 0.00000000 0.00000000 0.00000000 0.00000000 144 0.00000000 -3.96490176 1.70042650 4.85829065 -3.30011098 - 145 0.00000000 -1.03260789 -0.00713872 3.86082393 -1.13425686 + 145 0.00000000 -1.03260789 -0.00713871 3.86082393 -1.13425686 146 -0.18243932 0.00000000 0.00000000 0.00000000 0.00000000 147 0.00000000 -1.84372419 1.55652243 -1.19650431 0.73608724 148 0.00000000 0.66162721 -1.60644267 -0.49886869 -0.59861243 149 0.00000000 1.00129092 -0.50095620 -1.45843138 1.33259135 150 0.01549487 0.00000000 0.00000000 0.00000000 0.00000000 151 -0.11696479 0.00000000 0.00000000 0.00000000 0.00000000 - 152 0.00000000 -0.38558557 -0.82185941 -0.79889787 0.35745803 + 152 0.00000000 -0.38558557 -0.82185940 -0.79889787 0.35745803 153 0.00000000 -0.67964218 -0.06230062 1.01960543 -0.19126674 154 0.00000000 0.61629748 -0.85969059 -0.70658901 1.61292981 155 0.00000000 1.35992483 -1.37563251 -1.58673653 1.40234183 @@ -4877,39 +4877,39 @@ Computed ERIs in 110.693226 seconds 136 137 138 139 140 1 0.00000000 0.00000000 0.11008143 0.03675831 0.00000000 2 0.00000000 0.00000000 0.75028017 0.20189893 0.00000000 - 3 0.00000000 0.00000000 -0.46973325 1.75296954 0.00000000 - 4 0.00000000 -0.00000000 -4.11069112 19.19194710 0.00000000 - 5 0.00000000 0.00000000 -1.10891824 -0.33830779 0.00000000 + 3 0.00000000 -0.00000000 -0.46973325 1.75296954 0.00000000 + 4 0.00000000 0.00000000 -4.11069112 19.19194710 0.00000000 + 5 0.00000000 -0.00000000 -1.10891824 -0.33830779 0.00000000 6 0.26793201 0.00000000 0.00000000 0.00000000 0.00000000 - 7 0.00000000 0.37788421 0.00000000 0.00000000 0.00000000 + 7 0.00000000 0.37788421 0.00000000 -0.00000000 0.00000000 8 0.00000000 0.00000000 0.34122315 -0.21497539 0.00000000 9 -0.21736713 0.00000000 0.00000000 0.00000000 0.00000000 - 10 0.00000000 4.28845999 0.00000000 -0.00000000 0.00000000 + 10 0.00000000 4.28845999 -0.00000000 0.00000000 0.00000000 11 0.00000000 -0.00000000 -8.66596218 -2.01196475 0.00000000 12 -0.07622084 0.00000000 0.00000000 0.00000000 0.00000000 - 13 0.00000000 -5.34022688 0.00000000 0.00000000 0.00000000 - 14 0.00000000 0.00000000 -4.69378831 -8.24065293 0.00000000 + 13 0.00000000 -5.34022688 0.00000000 -0.00000000 0.00000000 + 14 0.00000000 -0.00000000 -4.69378831 -8.24065293 0.00000000 15 0.03194998 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.12864702 0.00000000 0.00000000 0.00000000 17 0.00000000 0.00000000 0.23394414 0.14666110 0.00000000 - 18 0.00000000 0.00000000 -0.46357849 0.50120141 0.00000000 + 18 0.00000000 -0.00000000 -0.46357849 0.50120141 0.00000000 19 0.00000000 0.00000000 0.00000000 0.00000000 0.00602590 20 0.01768473 0.00000000 0.00000000 0.00000000 0.00000000 - 21 0.00000000 0.00000000 0.62243116 -0.01341220 0.00000000 + 21 0.00000000 0.00000000 0.62243116 -0.01341221 0.00000000 22 0.00000000 -0.05630982 0.00000000 0.00000000 0.00000000 - 23 0.00000000 0.00000000 -0.52386870 0.00063322 0.00000000 - 24 0.00000000 0.00000000 -0.78871010 1.42978067 0.00000000 + 23 0.00000000 -0.00000000 -0.52386870 0.00063322 0.00000000 + 24 0.00000000 -0.00000000 -0.78871010 1.42978067 0.00000000 25 0.00000000 0.00000000 0.00000000 0.00000000 0.47030534 26 -0.19872112 0.00000000 0.00000000 0.00000000 0.00000000 - 27 0.00000000 0.00000000 3.09576858 3.63090708 0.00000000 - 28 0.00000000 -2.15687100 0.00000000 0.00000000 0.00000000 - 29 0.00000000 0.00000000 -3.48964201 0.00424134 0.00000000 - 30 0.00000000 -0.00000000 1.27572996 4.30803293 0.00000000 + 27 0.00000000 0.00000000 3.09576857 3.63090708 0.00000000 + 28 0.00000000 -2.15687100 0.00000000 -0.00000000 0.00000000 + 29 0.00000000 -0.00000000 -3.48964201 0.00424134 0.00000000 + 30 0.00000000 0.00000000 1.27572996 4.30803293 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.37669339 32 0.02870947 0.00000000 0.00000000 0.00000000 0.00000000 - 33 0.00000000 -0.00000000 2.92282975 8.95077029 0.00000000 - 34 0.00000000 1.15302992 0.00000000 -0.00000000 0.00000000 - 35 0.00000000 -0.00000000 -0.75026755 4.03574156 0.00000000 + 33 0.00000000 0.00000000 2.92282975 8.95077029 0.00000000 + 34 0.00000000 1.15302992 -0.00000000 0.00000000 0.00000000 + 35 0.00000000 0.00000000 -0.75026755 4.03574156 0.00000000 36 0.29605956 0.00000000 0.00000000 0.00000000 0.00000000 37 0.00000000 0.23638961 0.00000000 0.00000000 0.00000000 38 0.00000000 0.00000000 0.33613157 -0.07199512 0.00000000 @@ -4917,37 +4917,37 @@ Computed ERIs in 110.693226 seconds 40 0.00000000 0.00000000 0.00000000 0.00000000 -0.31621148 41 0.12115731 0.00000000 0.00000000 0.00000000 0.00000000 42 0.00000000 0.44754824 0.00000000 0.00000000 0.00000000 - 43 0.00000000 0.00000000 -0.49364607 0.44568859 0.00000000 + 43 0.00000000 -0.00000000 -0.49364607 0.44568859 0.00000000 44 0.00000000 0.29851556 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 -0.43190868 -0.87387536 0.00000000 46 0.05394170 0.00000000 0.00000000 0.00000000 0.00000000 - 47 0.00000000 0.53138930 0.00000000 -0.00000000 0.00000000 - 48 0.00000000 -0.00000000 -0.68216765 0.08913766 0.00000000 + 47 0.00000000 0.53138930 -0.00000000 0.00000000 0.00000000 + 48 0.00000000 0.00000000 -0.68216765 0.08913766 0.00000000 49 0.65769271 0.00000000 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 0.83732967 51 0.06225440 0.00000000 0.00000000 0.00000000 0.00000000 - 52 0.00000000 3.87363848 0.00000000 -0.00000000 0.00000000 - 53 0.00000000 -0.00000000 -1.84770993 1.35086542 0.00000000 - 54 0.00000000 1.73427634 0.00000000 -0.00000000 0.00000000 - 55 0.00000000 -0.00000000 -2.44793414 -0.17463774 0.00000000 + 52 0.00000000 3.87363848 -0.00000000 0.00000000 0.00000000 + 53 0.00000000 0.00000000 -1.84770993 1.35086542 0.00000000 + 54 0.00000000 1.73427634 -0.00000000 0.00000000 0.00000000 + 55 0.00000000 0.00000000 -2.44793414 -0.17463774 0.00000000 56 0.00000000 0.00000000 0.22988389 0.32116699 0.00000000 57 0.00000000 0.00000000 0.98348487 1.31319141 0.00000000 58 0.00000000 0.00000000 2.49449729 2.76546983 0.00000000 - 59 0.00000000 0.00000000 5.27211765 -4.94593052 0.00000000 - 60 0.00000000 0.00000000 -0.01184145 -6.73606608 0.00000000 + 59 0.00000000 0.00000000 5.27211764 -4.94593052 0.00000000 + 60 0.00000000 -0.00000000 -0.01184145 -6.73606608 0.00000000 61 -0.01744138 0.00000000 0.00000000 0.00000000 0.00000000 62 0.00000000 0.02914972 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 1.69891715 0.64345308 0.00000000 64 0.08712907 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.14751991 0.00000000 0.00000000 0.00000000 - 66 0.00000000 0.00000000 -1.30056641 -0.99164205 0.00000000 + 66 0.00000000 -0.00000000 -1.30056641 -0.99164205 0.00000000 67 -0.18264132 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -1.37794353 0.00000000 0.00000000 0.00000000 - 69 0.00000000 -0.00000000 -11.53755547 -2.08121473 0.00000000 + 69 0.00000000 -0.00000000 -11.53755547 -2.08121472 0.00000000 70 -0.01094206 0.00000000 0.00000000 0.00000000 0.00000000 71 0.00000000 -0.27287329 0.00000000 0.00000000 0.00000000 - 72 0.00000000 -0.00000000 -0.20222381 1.20938587 0.00000000 - 73 0.00000000 0.00000000 0.43312858 0.57519880 0.00000000 + 72 0.00000000 0.00000000 -0.20222381 1.20938587 0.00000000 + 73 0.00000000 0.00000000 0.43312859 0.57519880 0.00000000 74 0.00000000 0.00000000 0.00000000 0.00000000 -0.11303553 75 -0.03712228 0.00000000 0.00000000 0.00000000 0.00000000 76 0.00000000 0.00000000 0.30322594 0.21125890 0.00000000 @@ -4963,20 +4963,20 @@ Computed ERIs in 110.693226 seconds 86 0.00000000 0.00000000 0.00000000 0.00000000 -0.71992435 87 0.05928224 0.00000000 0.00000000 0.00000000 0.00000000 88 0.00000000 0.00000000 3.19497019 1.99468051 0.00000000 - 89 0.00000000 0.53776995 0.00000000 0.00000000 0.00000000 + 89 0.00000000 0.53776995 -0.00000000 0.00000000 0.00000000 90 0.00000000 0.00000000 6.56397676 3.20219569 0.00000000 91 -0.96862298 0.00000000 0.00000000 0.00000000 0.00000000 92 0.00000000 -1.28508901 0.00000000 0.00000000 0.00000000 - 93 0.00000000 0.00000000 -0.97883856 0.37980404 0.00000000 + 93 0.00000000 -0.00000000 -0.97883856 0.37980404 0.00000000 94 1.28637092 0.00000000 0.00000000 0.00000000 0.00000000 95 0.00000000 0.00000000 0.00000000 0.00000000 -1.27507667 96 -0.00753920 0.00000000 0.00000000 0.00000000 0.00000000 - 97 0.00000000 0.95562593 0.00000000 0.00000000 0.00000000 + 97 0.00000000 0.95562593 -0.00000000 0.00000000 0.00000000 98 0.00000000 0.00000000 -0.02522028 -1.11322612 0.00000000 99 0.00000000 -0.03268634 0.00000000 0.00000000 0.00000000 100 0.00000000 0.00000000 0.24458673 0.17003162 0.00000000 101 0.61221979 0.00000000 0.00000000 0.00000000 0.00000000 - 102 0.00000000 0.84510255 0.00000000 0.00000000 0.00000000 + 102 0.00000000 0.84510255 -0.00000000 0.00000000 0.00000000 103 0.00000000 0.00000000 1.19877788 -0.24446796 0.00000000 104 -0.67634166 0.00000000 0.00000000 0.00000000 0.00000000 105 0.00000000 0.00000000 0.00000000 0.00000000 0.93600789 @@ -4987,7 +4987,7 @@ Computed ERIs in 110.693226 seconds 110 0.00000000 0.00000000 0.39075115 -0.33735340 0.00000000 111 0.00000000 1.51931504 -0.76155409 4.67505500 0.00000000 112 0.00000000 -6.21534893 -5.05049526 -3.55588905 0.00000000 - 113 0.00000000 4.34870305 -3.75467754 -19.77375697 0.00000000 + 113 0.00000000 4.34870305 -3.75467754 -19.77375696 0.00000000 114 0.00000000 -0.06999592 0.12425690 0.02528881 0.00000000 115 0.07858309 0.00000000 0.00000000 0.00000000 -0.12225289 116 0.00000000 0.05329827 0.37568687 -0.38685946 0.00000000 @@ -5045,10 +5045,10 @@ Computed ERIs in 110.693226 seconds 7 0.30634087 0.00000000 0.00000000 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.39419313 -0.41731113 9 0.00000000 3.46156063 0.00000000 0.00000000 0.00000000 - 10 8.54910006 0.00000000 0.00000000 0.00000000 -0.00000000 - 11 -0.00000000 0.00000000 0.00000000 -0.17911763 -1.36938048 + 10 8.54910006 0.00000000 0.00000000 -0.00000000 0.00000000 + 11 0.00000000 0.00000000 0.00000000 -0.17911763 -1.36938048 12 0.00000000 1.28229041 0.00000000 0.00000000 0.00000000 - 13 1.98444190 0.00000000 0.00000000 -0.00000000 0.00000000 + 13 1.98444190 0.00000000 0.00000000 0.00000000 -0.00000000 14 0.00000000 0.00000000 0.00000000 3.29418062 1.85006245 15 0.00000000 -0.10924376 0.00000000 0.00000000 0.00000000 16 -0.56857338 0.00000000 0.00000000 0.00000000 0.00000000 @@ -5062,14 +5062,14 @@ Computed ERIs in 110.693226 seconds 24 0.00000000 0.00000000 0.00000000 -1.51481613 2.69549224 25 0.00000000 0.00000000 0.09142516 0.00000000 0.00000000 26 0.00000000 -0.87664985 0.00000000 0.00000000 0.00000000 - 27 0.00000000 0.00000000 0.00000000 -1.84235753 3.47067847 - 28 -4.59685581 0.00000000 0.00000000 -0.00000000 0.00000000 + 27 -0.00000000 0.00000000 0.00000000 -1.84235753 3.47067847 + 28 -4.59685581 0.00000000 0.00000000 0.00000000 0.00000000 29 0.00000000 0.00000000 0.00000000 -5.22495974 3.31703974 30 -0.00000000 0.00000000 0.00000000 -2.47343601 2.61061112 31 0.00000000 0.00000000 -0.35885193 0.00000000 0.00000000 32 0.00000000 -0.43868008 0.00000000 0.00000000 0.00000000 33 -0.00000000 0.00000000 0.00000000 -3.90435388 1.54175050 - 34 -1.24418930 0.00000000 0.00000000 0.00000000 0.00000000 + 34 -1.24418930 0.00000000 0.00000000 -0.00000000 0.00000000 35 -0.00000000 0.00000000 0.00000000 -3.10829394 4.59185353 36 0.00000000 -2.20835897 0.00000000 0.00000000 0.00000000 37 -0.62629002 0.00000000 0.00000000 0.00000000 0.00000000 @@ -5083,14 +5083,14 @@ Computed ERIs in 110.693226 seconds 45 0.00000000 0.00000000 0.00000000 0.34897391 -0.51711378 46 0.00000000 -1.47660508 0.00000000 0.00000000 0.00000000 47 0.15969967 0.00000000 0.00000000 0.00000000 0.00000000 - 48 -0.00000000 0.00000000 0.00000000 -0.21578764 -0.01694797 + 48 0.00000000 0.00000000 0.00000000 -0.21578764 -0.01694797 49 0.00000000 -0.48481516 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 0.41973816 0.00000000 0.00000000 51 0.00000000 -1.14980068 0.00000000 0.00000000 0.00000000 - 52 1.33518921 0.00000000 0.00000000 0.00000000 0.00000000 - 53 -0.00000000 0.00000000 0.00000000 2.36730503 -0.47703291 + 52 1.33518921 0.00000000 0.00000000 -0.00000000 0.00000000 + 53 0.00000000 0.00000000 0.00000000 2.36730503 -0.47703291 54 0.45847297 0.00000000 0.00000000 0.00000000 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1.14322235 + 108 -1.45407844 0.00000000 2.59600362 -1.60158923 1.14322235 109 0.00000000 -2.21153482 0.00000000 0.00000000 0.00000000 - 110 2.17944069 0.00000000 5.25915800 -3.31767462 3.16847777 - 111 -2.15069476 -0.54890976 0.39999276 -0.23434793 1.50747586 - 112 -1.09092537 1.34199889 -4.59018894 1.71224742 -15.71232700 - 113 12.41725429 2.05147156 -1.83550174 5.62116062 4.44920080 - 114 0.02855024 -0.12502786 0.20530605 -0.07808009 -0.21632337 + 110 -2.17944069 0.00000000 5.25915800 -3.31767462 3.16847777 + 111 2.15069476 -0.54890976 0.39999276 -0.23434793 1.50747586 + 112 1.09092537 1.34199889 -4.59018894 1.71224742 -15.71232700 + 113 -12.41725429 2.05147156 -1.83550175 5.62116062 4.44920080 + 114 -0.02855024 -0.12502786 0.20530605 -0.07808009 -0.21632337 115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 116 0.23693212 -0.03014015 0.01436995 -0.01185849 0.04280903 - 117 -0.19782711 -0.04343687 0.01944751 -0.03863160 -0.00023638 + 116 -0.23693212 -0.03014015 0.01436995 -0.01185849 0.04280903 + 117 0.19782711 -0.04343687 0.01944751 -0.03863160 -0.00023638 118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 119 0.06888779 -0.53578715 1.44926182 -0.60928634 5.17726879 - 120 0.91955970 -0.06522543 -1.57946323 1.05526720 -3.22070607 + 119 -0.06888779 -0.53578715 1.44926182 -0.60928634 5.17726879 + 120 -0.91955970 -0.06522543 -1.57946323 1.05526720 -3.22070607 121 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 122 -1.24912073 -0.57659771 -0.33360608 -0.11356991 0.01590704 - 123 2.73963339 1.43105302 -1.45260062 1.88915760 0.38060640 - 124 -0.32313583 -0.10471391 0.08215478 -0.06175517 0.34169212 + 122 1.24912073 -0.57659771 -0.33360608 -0.11356991 0.01590704 + 123 -2.73963339 1.43105302 -1.45260062 1.88915760 0.38060640 + 124 0.32313583 -0.10471391 0.08215478 -0.06175517 0.34169212 125 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 126 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 127 -0.24894194 0.04711161 -0.05742237 0.02962146 -0.07077190 - 128 -0.00661564 -0.01118840 0.08847022 -0.05047925 0.28525090 - 129 0.00705145 -0.09462807 0.02370361 -0.02090815 0.17136186 - 130 -0.32340234 -0.13514201 0.10942915 -0.08251730 0.45594054 + 127 0.24894194 0.04711161 -0.05742237 0.02962146 -0.07077190 + 128 0.00661564 -0.01118840 0.08847022 -0.05047925 0.28525090 + 129 -0.00705145 -0.09462807 0.02370361 -0.02090815 0.17136186 + 130 0.32340234 -0.13514201 0.10942915 -0.08251730 0.45594054 131 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 133 -0.26076704 0.03083301 0.13836754 -0.15163428 -0.25685342 - 134 -0.26450667 0.02521312 0.47655020 -0.26918174 1.05378064 - 135 0.23829658 -0.08175611 -0.28837543 0.39721255 0.86268615 - 136 -2.15069476 0.54890976 0.39999276 -0.23434793 1.50747586 - 137 -1.09092537 -1.34199889 -4.59018894 1.71224742 -15.71232700 - 138 12.41725429 -2.05147156 -1.83550174 5.62116062 4.44920080 - 139 0.02855024 0.12502786 0.20530605 -0.07808009 -0.21632337 + 133 0.26076704 0.03083301 0.13836754 -0.15163428 -0.25685342 + 134 0.26450667 0.02521312 0.47655020 -0.26918174 1.05378064 + 135 -0.23829658 -0.08175611 -0.28837543 0.39721255 0.86268615 + 136 2.15069476 0.54890976 0.39999276 -0.23434793 1.50747586 + 137 1.09092537 -1.34199889 -4.59018894 1.71224742 -15.71232700 + 138 -12.41725429 -2.05147156 -1.83550174 5.62116062 4.44920080 + 139 -0.02855024 0.12502786 0.20530605 -0.07808009 -0.21632337 140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 141 -0.23693212 -0.03014015 -0.01436995 0.01185849 -0.04280903 - 142 -0.19782711 0.04343687 0.01944751 -0.03863160 -0.00023638 + 141 0.23693212 -0.03014015 -0.01436995 0.01185849 -0.04280903 + 142 0.19782711 0.04343687 0.01944751 -0.03863160 -0.00023638 143 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 144 -0.06888779 -0.53578715 -1.44926182 0.60928634 -5.17726879 - 145 0.91955970 0.06522543 -1.57946323 1.05526720 -3.22070607 + 144 0.06888779 -0.53578715 -1.44926182 0.60928634 -5.17726879 + 145 -0.91955970 0.06522543 -1.57946323 1.05526720 -3.22070607 146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 147 1.24912073 -0.57659771 0.33360608 0.11356991 -0.01590704 - 148 2.73963339 -1.43105302 -1.45260062 1.88915760 0.38060640 - 149 -0.32313583 0.10471391 0.08215478 -0.06175517 0.34169212 + 147 -1.24912073 -0.57659771 0.33360608 0.11356991 -0.01590704 + 148 -2.73963339 -1.43105302 -1.45260062 1.88915760 0.38060640 + 149 0.32313583 0.10471391 0.08215478 -0.06175517 0.34169212 150 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 151 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 152 -0.24894194 -0.04711161 -0.05742237 0.02962146 -0.07077190 - 153 0.00661564 -0.01118840 -0.08847022 0.05047925 -0.28525090 - 154 0.00705145 0.09462807 0.02370361 -0.02090815 0.17136186 - 155 -0.32340234 0.13514201 0.10942915 -0.08251730 0.45594054 + 152 0.24894194 -0.04711161 -0.05742237 0.02962146 -0.07077190 + 153 -0.00661564 -0.01118840 -0.08847022 0.05047925 -0.28525090 + 154 -0.00705145 0.09462807 0.02370361 -0.02090815 0.17136186 + 155 0.32340234 0.13514201 0.10942915 -0.08251730 0.45594054 156 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 157 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 158 -0.26076704 -0.03083301 0.13836754 -0.15163428 -0.25685342 - 159 0.26450667 0.02521312 -0.47655020 0.26918174 -1.05378064 - 160 0.23829658 0.08175611 -0.28837543 0.39721255 0.86268615 + 158 0.26076704 -0.03083301 0.13836754 -0.15163428 -0.25685342 + 159 -0.26450667 0.02521312 -0.47655020 0.26918174 -1.05378064 + 160 -0.23829658 0.08175611 -0.28837543 0.39721255 0.86268615 --------------------------------------- MO energies @@ -5845,12 +5845,12 @@ Computed ERIs in 110.693226 seconds 159 18.04750914 160 29.72158069 - Total CPU time for RHF = 18.791 seconds + Total CPU time for RHF = 13.260 seconds AO to MO transformation... Please be patient - Total CPU time for AO to MO transformation = 530.972 seconds + Total CPU time for AO to MO transformation = 363.939 seconds ************************************************ @@ -5859,8 +5859,50 @@ Computed ERIs in 110.693226 seconds + + *** Quasiparticle energies obtained by linearization *** + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.471044 | 12.817766 | + | 2 | 0.486512 | 13.238656 | + | 3 | 0.510201 | 13.883281 | + | 4 | 0.520896 | 14.174303 | + | 5 | 0.562439 | 15.304747 | + | 6 | 0.573588 | 15.608112 | + | 7 | 0.575612 | 15.663197 | + | 8 | 0.577669 | 15.719174 | + | 9 | 0.582734 | 15.857002 | + | 10 | 0.603856 | 16.431748 | + | 11 | 0.610747 | 16.619270 | + | 12 | 0.613102 | 16.683359 | + | 13 | 0.642389 | 17.480307 | + | 14 | 0.650879 | 17.711316 | + | 15 | 0.657792 | 17.899444 | + | 16 | 0.665701 | 18.114634 | + | 17 | 0.666399 | 18.133638 | + | 18 | 0.679184 | 18.481543 | + | 19 | 0.693567 | 18.872929 | + | 20 | 0.695610 | 18.928500 | + | 21 | 0.702657 | 19.120282 | + | 22 | 0.703081 | 19.131808 | + | 23 | 0.712990 | 19.401452 | + | 24 | 0.719047 | 19.566266 | + | 25 | 0.721942 | 19.645029 | + | 26 | 0.722168 | 19.651198 | + | 27 | 0.729417 | 19.848459 | + | 28 | 0.729940 | 19.862691 | + | 29 | 0.733592 | 19.962060 | + | 30 | 0.738243 | 20.088613 | + | 31 | 0.760211 | 20.686398 | + | 32 | 0.763442 | 20.774317 | + ------------------------------------------------------------- + ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- @@ -6084,25 +6126,25 @@ Computed ERIs in 110.693226 seconds -------------------------------- Excitation n. 1: 5.026334 eV -------------------------------- - 8 -> 11 = 0.420313 + 8 -> 11 = -0.420313 8 -> 13 = 0.543619 - 8 -> 19 = -0.117857 - 8 -> 24 = 0.102980 + 8 -> 19 = 0.117857 + 8 -> 24 = -0.102980 -------------------------------- Excitation n. 2: 7.865269 eV -------------------------------- 8 -> 9 = -0.619763 - 8 -> 14 = 0.305237 + 8 -> 14 = -0.305237 8 -> 17 = 0.094277 -------------------------------- Excitation n. 3: 8.761159 eV -------------------------------- - 8 -> 9 = -0.101251 + 8 -> 9 = 0.101251 8 -> 12 = 0.650976 - 8 -> 16 = 0.089685 - 8 -> 20 = 0.221989 + 8 -> 16 = -0.089685 + 8 -> 20 = -0.221989 -------------------------------- Excitation n. 4: 8.853460 eV @@ -6113,57 +6155,57 @@ Computed ERIs in 110.693226 seconds -------------------------------- Excitation n. 5: 8.866791 eV -------------------------------- - 8 -> 11 = -0.549903 + 8 -> 11 = 0.549903 8 -> 13 = 0.416500 - 8 -> 19 = 0.079819 - 8 -> 24 = 0.113131 + 8 -> 19 = -0.079819 + 8 -> 24 = -0.113131 -------------------------------- Excitation n. 6: 10.050809 eV -------------------------------- - 7 -> 11 = 0.447295 + 7 -> 11 = -0.447295 7 -> 13 = 0.478305 - 8 -> 15 = -0.139372 - 8 -> 18 = 0.153277 + 8 -> 15 = 0.139372 + 8 -> 18 = -0.153277 8 -> 34 = 0.080630 -------------------------------- Excitation n. 7: 10.182493 eV -------------------------------- 6 -> 11 = -0.412643 - 6 -> 13 = -0.545291 + 6 -> 13 = 0.545291 6 -> 19 = 0.118849 6 -> 24 = -0.110654 -------------------------------- Excitation n. 8: 10.499123 eV -------------------------------- - 8 -> 9 = 0.287183 + 8 -> 9 = -0.287183 8 -> 12 = 0.126780 8 -> 14 = 0.484965 - 8 -> 16 = -0.256237 - 8 -> 17 = 0.270853 - 8 -> 27 = 0.115321 + 8 -> 16 = 0.256237 + 8 -> 17 = -0.270853 + 8 -> 27 = -0.115321 -------------------------------- Excitation n. 9: 10.723706 eV -------------------------------- - 8 -> 9 = 0.090096 + 8 -> 9 = -0.090096 8 -> 14 = 0.348260 - 8 -> 16 = 0.178667 - 8 -> 17 = -0.556274 + 8 -> 16 = -0.178667 + 8 -> 17 = 0.556274 8 -> 26 = -0.119573 -------------------------------- Excitation n. 10: 10.839159 eV -------------------------------- 7 -> 11 = -0.125050 - 7 -> 13 = -0.122365 + 7 -> 13 = 0.122365 8 -> 10 = 0.308344 8 -> 15 = -0.587599 8 -> 18 = 0.081014 - 8 -> 22 = -0.074554 - 8 -> 25 = -0.088340 + 8 -> 22 = 0.074554 + 8 -> 25 = 0.088340 8 -> 28 = 0.082028 --------------------------------------------------------------------------------------------------- @@ -6191,122 +6233,124 @@ Computed ERIs in 110.693226 seconds ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- - | 1 | 0.203066 | 5.525694 | - | 2 | 0.275877 | 7.506992 | - | 3 | 0.299378 | 8.146478 | - | 4 | 0.316599 | 8.615107 | - | 5 | 0.321616 | 8.751614 | - | 6 | 0.324257 | 8.823485 | - | 7 | 0.364284 | 9.912681 | - | 8 | 0.385887 | 10.500518 | - | 9 | 0.391345 | 10.649030 | - | 10 | 0.395268 | 10.755781 | - | 11 | 0.401476 | 10.924716 | - | 12 | 0.410643 | 11.174177 | - | 13 | 0.419191 | 11.406758 | - | 14 | 0.430903 | 11.725454 | - | 15 | 0.433227 | 11.788694 | - | 16 | 0.437416 | 11.902697 | - | 17 | 0.439208 | 11.951449 | - | 18 | 0.440752 | 11.993461 | - | 19 | 0.456003 | 12.408486 | - | 20 | 0.459510 | 12.503904 | - | 21 | 0.473578 | 12.886724 | - | 22 | 0.490894 | 13.357910 | - | 23 | 0.491654 | 13.378593 | - | 24 | 0.501727 | 13.652684 | - | 25 | 0.502680 | 13.678614 | - | 26 | 0.510050 | 13.879161 | - | 27 | 0.515180 | 14.018755 | - | 28 | 0.515246 | 14.020553 | - | 29 | 0.515759 | 14.034527 | - | 30 | 0.524141 | 14.262590 | - | 31 | 0.528411 | 14.378788 | - | 32 | 0.533749 | 14.524039 | + | 1 | 0.157236 | 4.278600 | + | 2 | 0.231968 | 6.312157 | + | 3 | 0.279412 | 7.603187 | + | 4 | 0.314184 | 8.549380 | + | 5 | 0.317596 | 8.642239 | + | 6 | 0.324983 | 8.843246 | + | 7 | 0.332807 | 9.056126 | + | 8 | 0.365554 | 9.947233 | + | 9 | 0.387912 | 10.555624 | + | 10 | 0.389497 | 10.598764 | + | 11 | 0.390587 | 10.628408 | + | 12 | 0.401123 | 10.915106 | + | 13 | 0.404409 | 11.004530 | + | 14 | 0.409741 | 11.149627 | + | 15 | 0.431751 | 11.748539 | + | 16 | 0.432791 | 11.776835 | + | 17 | 0.433538 | 11.797168 | + | 18 | 0.435637 | 11.854296 | + | 19 | 0.442276 | 12.034930 | + | 20 | 0.448253 | 12.197596 | + | 21 | 0.477174 | 12.984564 | + | 22 | 0.482647 | 13.133491 | + | 23 | 0.496367 | 13.506824 | + | 24 | 0.501304 | 13.641167 | + | 25 | 0.505170 | 13.746388 | + | 26 | 0.505301 | 13.749944 | + | 27 | 0.507051 | 13.797571 | + | 28 | 0.511132 | 13.908621 | + | 29 | 0.516043 | 14.042241 | + | 30 | 0.521382 | 14.187520 | + | 31 | 0.521879 | 14.201061 | + | 32 | 0.526691 | 14.331985 | ------------------------------------------------------------- -------------------------------- - Excitation n. 1: 5.525694 eV + Excitation n. 1: 4.278600 eV -------------------------------- - 8 -> 11 = -0.426772 - 8 -> 13 = -0.548616 - 8 -> 19 = 0.085229 - 8 -> 24 = -0.073743 + 8 -> 11 = -0.411652 + 8 -> 13 = 0.544428 + 8 -> 19 = 0.132255 + 8 -> 24 = -0.108608 -------------------------------- - Excitation n. 2: 7.506992 eV + Excitation n. 2: 6.312157 eV -------------------------------- - 8 -> 9 = 0.592125 - 8 -> 14 = -0.320293 - 8 -> 17 = -0.166553 - 8 -> 27 = -0.076714 + 7 -> 11 = -0.389803 + 7 -> 13 = 0.551843 + 7 -> 19 = 0.145836 + 7 -> 24 = -0.143192 -------------------------------- - Excitation n. 3: 8.146478 eV + Excitation n. 3: 7.603187 eV -------------------------------- - 7 -> 11 = -0.409072 - 7 -> 13 = -0.559142 - 7 -> 19 = 0.096681 - 7 -> 24 = -0.103378 + 8 -> 9 = -0.587721 + 8 -> 14 = -0.324886 + 8 -> 17 = 0.163307 + 8 -> 27 = 0.079640 -------------------------------- - Excitation n. 4: 8.615107 eV + Excitation n. 4: 8.549380 eV -------------------------------- - 8 -> 10 = -0.604867 - 8 -> 15 = -0.305984 - 8 -> 18 = -0.138467 - 8 -> 22 = -0.100359 + 8 -> 12 = 0.636404 + 8 -> 16 = -0.086151 + 8 -> 20 = -0.258622 -------------------------------- - Excitation n. 5: 8.751614 eV + Excitation n. 5: 8.642239 eV -------------------------------- - 8 -> 12 = -0.641171 - 8 -> 14 = 0.083296 - 8 -> 16 = -0.147322 - 8 -> 20 = -0.234950 + 8 -> 10 = -0.593578 + 8 -> 15 = -0.326120 + 8 -> 18 = -0.113911 + 8 -> 22 = 0.105285 + 8 -> 25 = 0.071011 -------------------------------- - Excitation n. 6: 8.823485 eV + Excitation n. 6: 8.843246 eV -------------------------------- - 8 -> 11 = 0.550697 - 8 -> 13 = -0.415656 - 8 -> 24 = -0.125867 + 8 -> 11 = -0.552994 + 8 -> 13 = -0.410934 + 8 -> 19 = 0.082248 + 8 -> 24 = 0.116057 -------------------------------- - Excitation n. 7: 9.912681 eV + Excitation n. 7: 9.056126 eV -------------------------------- - 8 -> 9 = 0.265433 - 8 -> 14 = 0.125004 - 8 -> 16 = -0.136209 - 8 -> 17 = 0.585382 - 8 -> 27 = 0.130460 - 8 -> 31 = 0.152467 + 6 -> 11 = -0.394331 + 6 -> 13 = 0.547951 + 6 -> 19 = 0.131992 + 6 -> 24 = -0.128127 -------------------------------- - Excitation n. 8: 10.500518 eV + Excitation n. 8: 9.947233 eV -------------------------------- - 8 -> 9 = -0.272255 - 8 -> 14 = -0.579670 - 8 -> 17 = 0.240123 - 8 -> 26 = 0.134841 + 8 -> 9 = -0.278056 + 8 -> 14 = 0.145514 + 8 -> 16 = 0.176819 + 8 -> 17 = -0.555682 + 8 -> 27 = -0.142515 + 8 -> 31 = -0.136576 -------------------------------- - Excitation n. 9: 10.649030 eV + Excitation n. 9: 10.555624 eV -------------------------------- - 6 -> 11 = -0.405786 - 6 -> 13 = -0.547047 - 6 -> 19 = 0.076470 - 6 -> 24 = -0.084971 - 8 -> 21 = 0.120689 + 8 -> 9 = -0.249940 + 8 -> 12 = 0.109486 + 8 -> 14 = 0.562578 + 8 -> 17 = 0.274248 + 8 -> 26 = -0.144428 -------------------------------- - Excitation n. 10: 10.755781 eV + Excitation n. 10: 10.598764 eV -------------------------------- - 8 -> 10 = 0.324877 - 8 -> 15 = -0.602636 - 8 -> 25 = -0.113305 - 8 -> 28 = 0.090778 + 5 -> 11 = -0.396816 + 5 -> 13 = 0.538035 + 5 -> 19 = 0.127469 + 5 -> 24 = -0.104915 + 8 -> 19 = 0.088337 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies @@ -6315,27 +6359,27 @@ Computed ERIs in 110.693226 seconds --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- - 1 5.525694 5.052626 -0.473068 1.048863 - 2 7.506992 7.541133 0.034140 0.993588 - 3 8.146478 7.320816 -0.825662 1.066954 - 4 8.615107 8.611447 -0.003660 0.997946 - 5 8.751614 8.694848 -0.056766 1.006645 - 6 8.823485 8.817730 -0.005755 0.999669 - 7 9.912681 9.908517 -0.004165 0.997693 - 8 10.500518 10.515819 0.015301 0.996805 - 9 10.649030 10.031533 -0.617496 1.059668 - 10 10.755781 10.723549 -0.032232 1.002391 + 1 4.278600 3.873934 -0.404666 1.026995 + 2 6.312157 5.749593 -0.562565 1.032848 + 3 7.603187 7.556726 -0.046461 1.002015 + 4 8.549380 8.479530 -0.069850 1.005155 + 5 8.642239 8.609200 -0.033039 1.001650 + 6 8.843246 8.820503 -0.022743 1.001708 + 7 9.056126 8.538993 -0.517133 1.032384 + 8 9.947233 9.861166 -0.086068 1.004087 + 9 10.555624 10.538508 -0.017116 1.000807 + 10 10.598764 10.147862 -0.450901 1.030467 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.4122717401 - Tr@BSE@G0W0 correlation energy (triplet) = -0.0853927565 - Tr@BSE@G0W0 correlation energy = -0.4976644965 - Tr@BSE@G0W0 total energy = -114.4120377432 + Tr@BSE@G0W0 correlation energy (triplet) = -0.1061029677 + Tr@BSE@G0W0 correlation energy = -0.5183747078 + Tr@BSE@G0W0 total energy = -114.4327479544 ------------------------------------------------------------------------------- - Total CPU time for G0W0 = 5438.418 seconds + Total CPU time for G0W0 = 2353.762 seconds - Total CPU time for QuAcK = 6071.045 seconds + Total CPU time for QuAcK = 2786.911 seconds diff --git a/Data/CN3_aVDZ.out b/Data/CN3_aVDZ.out deleted file mode 100644 index feb5b00..0000000 --- a/Data/CN3_aVDZ.out +++ /dev/null @@ -1,4139 +0,0 @@ - - ****************************************************************************************** - * QuAcK QuAcK QuAcK * - * __ __ __ __ __ __ __ __ __ * - * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * - * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * - *|--------------------------------------------------------------------------------------|* - ****************************************************************************************** - - ---------------------- - Number of atoms 8 - ---------------------- - - ---------------------- -Number of spin-up electron 12 -Number of spin-down electron 12 - Total number of electron 24 - ---------------------- - - ---------------------- -Number of core electron 0 -Number of Rydberg electron 0 - ---------------------- - - ------------------ - Molecular geometry - ------------------ - Atom n. 1 - Z = 6.0000000000 - Atom coordinates: 0.0000000000 0.0000000000 0.8048883300 - Atom n. 2 - Z = 7.0000000000 - Atom coordinates: 0.0000000000 2.1942346300 -0.3358056100 - Atom n. 3 - Z = 7.0000000000 - Atom coordinates: 0.0000000000 -2.1942346300 -0.3358056100 - Atom n. 4 - Z = 1.0000000000 - Atom coordinates: 0.0000000000 0.0000000000 2.8443695900 - Atom n. 5 - Z = 1.0000000000 - Atom coordinates: 0.0000000000 2.3697831500 -2.2337197600 - Atom n. 6 - Z = 1.0000000000 - Atom coordinates: 0.0000000000 -2.3697831500 -2.2337197600 - Atom n. 7 - Z = 1.0000000000 - Atom coordinates: 0.0000000000 3.7941264800 0.6939920600 - Atom n. 8 - Z = 1.0000000000 - Atom coordinates: 0.0000000000 -3.7941264800 0.6939920600 - - ------------------ - Nuclear repulsion energy = 79.8783578289 - ------------------ - - Gaussian basis set - ------------------ - Atom n. 1 - number of shells 9 - ------------------ - s-type shell with K = 8 - Exponents Contraction - 6665.0000000000 0.0006920000 - 1000.0000000000 0.0053290000 - 228.0000000000 0.0270770000 - 64.7100000000 0.1017180000 - 21.0600000000 0.2747400000 - 7.4950000000 0.4485640000 - 2.7970000000 0.2850740000 - 0.5215000000 0.0152040000 - s-type shell with K = 8 - Exponents Contraction - 6665.0000000000 -0.0001460000 - 1000.0000000000 -0.0011540000 - 228.0000000000 -0.0057250000 - 64.7100000000 -0.0233120000 - 21.0600000000 -0.0639550000 - 7.4950000000 -0.1499810000 - 2.7970000000 -0.1272620000 - 0.5215000000 0.5445290000 - s-type shell with K = 1 - Exponents Contraction - 0.1596000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0469000000 1.0000000000 - p-type shell with K = 3 - Exponents Contraction - 9.4390000000 0.0381090000 - 2.0020000000 0.2094800000 - 0.5456000000 0.5085570000 - p-type shell with K = 1 - Exponents Contraction - 0.1517000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.0404100000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.5500000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.1510000000 1.0000000000 - ------------------ - Atom n. 2 - number of shells 9 - ------------------ - s-type shell with K = 8 - Exponents Contraction - 9046.0000000000 0.0007000000 - 1357.0000000000 0.0053890000 - 309.3000000000 0.0274060000 - 87.7300000000 0.1032070000 - 28.5600000000 0.2787230000 - 10.2100000000 0.4485400000 - 3.8380000000 0.2782380000 - 0.7466000000 0.0154400000 - s-type shell with K = 8 - Exponents Contraction - 9046.0000000000 -0.0001530000 - 1357.0000000000 -0.0012080000 - 309.3000000000 -0.0059920000 - 87.7300000000 -0.0245440000 - 28.5600000000 -0.0674590000 - 10.2100000000 -0.1580780000 - 3.8380000000 -0.1218310000 - 0.7466000000 0.5490030000 - s-type shell with K = 1 - Exponents Contraction - 0.2248000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0612400000 1.0000000000 - p-type shell with K = 3 - Exponents Contraction - 13.5500000000 0.0399190000 - 2.9170000000 0.2171690000 - 0.7973000000 0.5103190000 - p-type shell with K = 1 - Exponents Contraction - 0.2185000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.0561100000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.8170000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.2300000000 1.0000000000 - ------------------ - Atom n. 3 - number of shells 9 - ------------------ - s-type shell with K = 8 - Exponents Contraction - 9046.0000000000 0.0007000000 - 1357.0000000000 0.0053890000 - 309.3000000000 0.0274060000 - 87.7300000000 0.1032070000 - 28.5600000000 0.2787230000 - 10.2100000000 0.4485400000 - 3.8380000000 0.2782380000 - 0.7466000000 0.0154400000 - s-type shell with K = 8 - Exponents Contraction - 9046.0000000000 -0.0001530000 - 1357.0000000000 -0.0012080000 - 309.3000000000 -0.0059920000 - 87.7300000000 -0.0245440000 - 28.5600000000 -0.0674590000 - 10.2100000000 -0.1580780000 - 3.8380000000 -0.1218310000 - 0.7466000000 0.5490030000 - s-type shell with K = 1 - Exponents Contraction - 0.2248000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0612400000 1.0000000000 - p-type shell with K = 3 - Exponents Contraction - 13.5500000000 0.0399190000 - 2.9170000000 0.2171690000 - 0.7973000000 0.5103190000 - p-type shell with K = 1 - Exponents Contraction - 0.2185000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.0561100000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.8170000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.2300000000 1.0000000000 - ------------------ - Atom n. 4 - number of shells 5 - ------------------ - s-type shell with K = 3 - Exponents Contraction - 13.0100000000 0.0196850000 - 1.9620000000 0.1379770000 - 0.4446000000 0.4781480000 - s-type shell with K = 1 - Exponents Contraction - 0.1220000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0297400000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.7270000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.1410000000 1.0000000000 - ------------------ - Atom n. 5 - number of shells 5 - ------------------ - s-type shell with K = 3 - Exponents Contraction - 13.0100000000 0.0196850000 - 1.9620000000 0.1379770000 - 0.4446000000 0.4781480000 - s-type shell with K = 1 - Exponents Contraction - 0.1220000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0297400000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.7270000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.1410000000 1.0000000000 - ------------------ - Atom n. 6 - number of shells 5 - ------------------ - s-type shell with K = 3 - Exponents Contraction - 13.0100000000 0.0196850000 - 1.9620000000 0.1379770000 - 0.4446000000 0.4781480000 - s-type shell with K = 1 - Exponents Contraction - 0.1220000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0297400000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.7270000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.1410000000 1.0000000000 - ------------------ - Atom n. 7 - number of shells 5 - ------------------ - s-type shell with K = 3 - Exponents Contraction - 13.0100000000 0.0196850000 - 1.9620000000 0.1379770000 - 0.4446000000 0.4781480000 - s-type shell with K = 1 - Exponents Contraction - 0.1220000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0297400000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.7270000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.1410000000 1.0000000000 - ------------------ - Atom n. 8 - number of shells 5 - ------------------ - s-type shell with K = 3 - Exponents Contraction - 13.0100000000 0.0196850000 - 1.9620000000 0.1379770000 - 0.4446000000 0.4781480000 - s-type shell with K = 1 - Exponents Contraction - 0.1220000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0297400000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.7270000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.1410000000 1.0000000000 - ------------------ - Number of shells 52 - ------------------ - - ------------------ - Number of basis functions 120 - ------------------ - -Fatal error: exception Invalid_argument("Utils/Electrons.ml: make") - - Nuclear Coordinates (Angstrom) - ------------------------------ - ------------------------------------------------------------------------ - Center Atomic Element Coordinates (Angstroms) - Number X Y Z ------------------------------------------------------------------------ - 1 6 C 0.000000 0.000000 0.425929 - 2 7 N 0.000000 1.161139 -0.177701 - 3 7 N 0.000000 -1.161139 -0.177701 - 4 1 H 0.000000 0.000000 1.505176 - 5 1 H 0.000000 1.254035 -1.182034 - 6 1 H 0.000000 -1.254035 -1.182034 - 7 1 H 0.000000 2.007765 0.367245 - 8 1 H 0.000000 -2.007765 0.367245 ------------------------------------------------------------------------ - - -Nuclear repulsion : -79.8783520431 - - Atomic Basis set - ---------------- - ------------------------------------------------------------------------ - # Angular Coordinates (Bohr) Exponents Coefficients - Momentum X Y Z ------------------------------------------------------------------------ - 1-4 S 0.0000 0.0000 0.8049 6.66500000e+03 6.92000000e-04 - 1.00000000e+03 5.32900000e-03 - 2.28000000e+02 2.70770000e-02 - 6.47100000e+01 1.01718000e-01 - 2.10600000e+01 2.74740000e-01 - 7.49500000e+00 4.48564000e-01 - 2.79700000e+00 2.85074000e-01 - 5.21500000e-01 1.52040000e-02 - - 6.66500000e+03 -1.46000000e-04 - 1.00000000e+03 -1.15400000e-03 - 2.28000000e+02 -5.72500000e-03 - 6.47100000e+01 -2.33120000e-02 - 2.10600000e+01 -6.39550000e-02 - 7.49500000e+00 -1.49981000e-01 - 2.79700000e+00 -1.27262000e-01 - 5.21500000e-01 5.44529000e-01 - - 1.59600000e-01 1.00000000e+00 - - 4.69000000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 5-13 P 0.0000 0.0000 0.8049 9.43900000e+00 3.81090000e-02 - 2.00200000e+00 2.09480000e-01 - 5.45600000e-01 5.08557000e-01 - - 1.51700000e-01 1.00000000e+00 - - 4.04100000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 14-25 D 0.0000 0.0000 0.8049 5.50000000e-01 1.00000000e+00 - - 1.51000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ - 26-29 S 0.0000 2.1942 -0.3358 9.04600000e+03 7.00000000e-04 - 1.35700000e+03 5.38900000e-03 - 3.09300000e+02 2.74060000e-02 - 8.77300000e+01 1.03207000e-01 - 2.85600000e+01 2.78723000e-01 - 1.02100000e+01 4.48540000e-01 - 3.83800000e+00 2.78238000e-01 - 7.46600000e-01 1.54400000e-02 - - 9.04600000e+03 -1.53000000e-04 - 1.35700000e+03 -1.20800000e-03 - 3.09300000e+02 -5.99200000e-03 - 8.77300000e+01 -2.45440000e-02 - 2.85600000e+01 -6.74590000e-02 - 1.02100000e+01 -1.58078000e-01 - 3.83800000e+00 -1.21831000e-01 - 7.46600000e-01 5.49003000e-01 - - 2.24800000e-01 1.00000000e+00 - - 6.12400000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 30-38 P 0.0000 2.1942 -0.3358 1.35500000e+01 3.99190000e-02 - 2.91700000e+00 2.17169000e-01 - 7.97300000e-01 5.10319000e-01 - - 2.18500000e-01 1.00000000e+00 - - 5.61100000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 39-50 D 0.0000 2.1942 -0.3358 8.17000000e-01 1.00000000e+00 - - 2.30000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ - 51-54 S 0.0000 -2.1942 -0.3358 9.04600000e+03 7.00000000e-04 - 1.35700000e+03 5.38900000e-03 - 3.09300000e+02 2.74060000e-02 - 8.77300000e+01 1.03207000e-01 - 2.85600000e+01 2.78723000e-01 - 1.02100000e+01 4.48540000e-01 - 3.83800000e+00 2.78238000e-01 - 7.46600000e-01 1.54400000e-02 - - 9.04600000e+03 -1.53000000e-04 - 1.35700000e+03 -1.20800000e-03 - 3.09300000e+02 -5.99200000e-03 - 8.77300000e+01 -2.45440000e-02 - 2.85600000e+01 -6.74590000e-02 - 1.02100000e+01 -1.58078000e-01 - 3.83800000e+00 -1.21831000e-01 - 7.46600000e-01 5.49003000e-01 - - 2.24800000e-01 1.00000000e+00 - - 6.12400000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 55-63 P 0.0000 -2.1942 -0.3358 1.35500000e+01 3.99190000e-02 - 2.91700000e+00 2.17169000e-01 - 7.97300000e-01 5.10319000e-01 - - 2.18500000e-01 1.00000000e+00 - - 5.61100000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 64-75 D 0.0000 -2.1942 -0.3358 8.17000000e-01 1.00000000e+00 - - 2.30000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ - 76-78 S 0.0000 0.0000 2.8444 1.30100000e+01 1.96850000e-02 - 1.96200000e+00 1.37977000e-01 - 4.44600000e-01 4.78148000e-01 - - 1.22000000e-01 1.00000000e+00 - - 2.97400000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 79-84 P 0.0000 0.0000 2.8444 7.27000000e-01 1.00000000e+00 - - 1.41000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ - 85-87 S 0.0000 2.3698 -2.2337 1.30100000e+01 1.96850000e-02 - 1.96200000e+00 1.37977000e-01 - 4.44600000e-01 4.78148000e-01 - - 1.22000000e-01 1.00000000e+00 - - 2.97400000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 88-93 P 0.0000 2.3698 -2.2337 7.27000000e-01 1.00000000e+00 - - 1.41000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ - 94-96 S 0.0000 -2.3698 -2.2337 1.30100000e+01 1.96850000e-02 - 1.96200000e+00 1.37977000e-01 - 4.44600000e-01 4.78148000e-01 - - 1.22000000e-01 1.00000000e+00 - - 2.97400000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 97-102P 0.0000 -2.3698 -2.2337 7.27000000e-01 1.00000000e+00 - - 1.41000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ -103-105S 0.0000 3.7941 0.6940 1.30100000e+01 1.96850000e-02 - 1.96200000e+00 1.37977000e-01 - 4.44600000e-01 4.78148000e-01 - - 1.22000000e-01 1.00000000e+00 - - 2.97400000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ -106-111P 0.0000 3.7941 0.6940 7.27000000e-01 1.00000000e+00 - - 1.41000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ -112-114S 0.0000 -3.7941 0.6940 1.30100000e+01 1.96850000e-02 - 1.96200000e+00 1.37977000e-01 - 4.44600000e-01 4.78148000e-01 - - 1.22000000e-01 1.00000000e+00 - - 2.97400000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ -115-120P 0.0000 -3.7941 0.6940 7.27000000e-01 1.00000000e+00 - - 1.41000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ - -1378 significant shell pairs computed in 0.101271 seconds -1 -2 -3 -4 -7 -10 -13 -19 -25 -26 -27 -28 -29 -32 -35 -38 -44 -50 -51 -52 -53 -54 -57 -60 -63 -69 -75 -76 -77 -78 -81 -84 -85 -86 -87 -90 -93 -94 -95 -96 -99 -102 -103 -104 -105 -108 -111 -112 -113 -114 -117 -Computed ERIs in 32.628482 seconds - Scaling integrals by 1.0000000000000000 - - Total CPU time for reading integrals = 20.792 seconds - - - ************************************************ - | Restricted Hartree-Fock calculation | - ************************************************ - - - ---------------------------------------------------- - | RHF calculation | - ---------------------------------------------------- - | # | HF energy | Conv | HL Gap | - ---------------------------------------------------- - | 1 | -88.6949912177 | 0.828294 | 0.014174 | - | 2 | -170.1303521834 | 1.391629 | 0.038815 | - | 3 | -152.5647041930 | 0.697850 | 0.213923 | - | 4 | -153.5264538397 | 0.349233 | 0.445303 | - | 5 | -150.8865961930 | 0.104056 | 0.534709 | - | 6 | -149.7070018377 | 0.035187 | 0.538797 | - | 7 | -149.5245706805 | 0.003186 | 0.540645 | - | 8 | -149.4895648575 | 0.000934 | 0.539914 | - | 9 | -149.4947843061 | 0.000246 | 0.539843 | - | 10 | -149.4940919219 | 0.000083 | 0.539799 | - | 11 | -149.4940939038 | 0.000022 | 0.539767 | - | 12 | -149.4942322543 | 0.000006 | 0.539769 | - | 13 | -149.4941851361 | 0.000001 | 0.539767 | - | 14 | -149.4941973539 | 0.000000 | 0.539767 | - | 15 | -149.4941940575 | 0.000000 | 0.539767 | - | 16 | -149.4941942336 | 0.000000 | 0.539767 | - ---------------------------------------------------- - - ----------------------------------------- - Summary - ----------------------------------------- - One-electron energy = -353.6447118219 - Kinetic energy = 149.2189789043 - Potential energy = -502.8636907261 - ----------------------------------------- - Two-electron energy = 124.2721597594 - Coulomb energy = 144.2397702466 - Exchange energy = -19.9676104872 - ----------------------------------------- - Electronic energy = -229.3725520624 - Nuclear repulsion = 79.8783578289 - Hartree-Fock energy = -149.4941942336 - ----------------------------------------- - HF HOMO energy (eV) = -17.591920 - HF LUMO energy (eV) = -2.904117 - HF HOMO-LUMO gap (eV) = 14.687804 - ----------------------------------------- - - --------------------------------------- - MO coefficients - --------------------------------------- - 1 2 3 4 5 - 1 0.00000000 -0.00010067 1.00197669 0.01986839 0.00000000 - 2 0.00000000 -0.00027286 0.01160980 -0.51265448 0.00000000 - 3 0.00000000 0.00786277 0.00378062 -0.02571217 0.00000000 - 4 0.00000000 0.00056733 0.00597375 -0.09832272 0.00000000 - 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 6 -0.00041605 0.00000000 0.00000000 0.00000000 0.32755783 - 7 0.00000000 0.00021412 -0.00146494 0.13346187 0.00000000 - 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 9 0.00726201 0.00000000 0.00000000 0.00000000 -0.14106779 - 10 0.00000000 0.00020553 -0.00057396 -0.03909230 0.00000000 - 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 12 -0.00012561 0.00000000 0.00000000 0.00000000 0.01017876 - 13 0.00000000 -0.00007315 -0.00157627 0.01662261 0.00000000 - 14 0.00000000 0.00005168 -0.00205825 0.02010574 0.00000000 - 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 17 0.00000000 0.00028204 -0.00083707 -0.02833286 0.00000000 - 18 -0.00013017 0.00000000 0.00000000 0.00000000 -0.03314101 - 19 0.00000000 0.00007185 -0.00152697 0.00802615 0.00000000 - 20 0.00000000 0.00075208 0.00213475 -0.00189248 0.00000000 - 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 23 0.00000000 0.00143056 0.00309980 -0.01649001 0.00000000 - 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41 0.31642665 - 42 0.32030572 - 43 0.32786091 - 44 0.34744441 - 45 0.35030343 - 46 0.38088062 - 47 0.41430348 - 48 0.42837900 - 49 0.43472258 - 50 0.43924700 - 51 0.44079737 - 52 0.44405165 - 53 0.46686738 - 54 0.47200187 - 55 0.48534467 - 56 0.48995560 - 57 0.56234465 - 58 0.57565233 - 59 0.60123363 - 60 0.66405045 - 61 0.68872328 - 62 0.73772744 - 63 0.74294093 - 64 0.74979891 - 65 0.77572228 - 66 0.78426048 - 67 0.79361934 - 68 0.83160501 - 69 0.85396579 - 70 0.88977066 - 71 1.07550170 - 72 1.08627860 - 73 1.12011907 - 74 1.19599672 - 75 1.23214747 - 76 1.25479638 - 77 1.30935800 - 78 1.32584635 - 79 1.36985193 - 80 1.42795652 - 81 1.50153490 - 82 1.55999189 - 83 1.67405509 - 84 1.71800103 - 85 1.76204505 - 86 1.77644197 - 87 1.79046270 - 88 1.86926503 - 89 1.87307195 - 90 1.91797373 - 91 1.96781074 - 92 2.05680876 - 93 2.06165074 - 94 2.07573260 - 95 2.10651407 - 96 2.12942142 - 97 2.15914285 - 98 2.16626222 - 99 2.25547399 - 100 2.30637542 - 101 2.36830343 - 102 2.38619968 - 103 2.47870486 - 104 2.49476086 - 105 2.59171858 - 106 2.62522974 - 107 2.65912142 - 108 2.70595017 - 109 2.88906262 - 110 2.93052325 - 111 2.96744686 - 112 3.15204339 - 113 3.17768016 - 114 3.35338350 - 115 3.69846230 - 116 3.88308866 - 117 4.07199621 - 118 5.06618852 - 119 8.59226451 - 120 9.19475557 - - Total CPU time for RHF = 4.578 seconds - - - AO to MO transformation... Please be patient - - Total CPU time for AO to MO transformation = 85.265 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 | -431.018467 | 13.998010 | 0.813085 | -419.636901 | - | 2 | -431.017625 | 13.997579 | 0.813043 | -419.636993 | - | 3 | -315.693900 | 10.404585 | 0.851571 | -306.833656 | - | 4 | -41.991033 | 4.422543 | 0.523457 | -39.676024 | - | 5 | -39.014758 | 3.547009 | 0.397683 | -37.604173 | - | 6 | -30.531335 | 1.699902 | 0.909817 | -28.984736 | - | 7 | -27.591879 | 1.178825 | 0.922849 | -26.504001 | - | 8 | -26.627986 | 1.114260 | 0.926971 | -25.595099 | - | 9 | -24.448990 | 0.853608 | 0.933649 | -23.652020 | - | 10 | -22.716801 | 0.564037 | 0.940864 | -22.186118 | - | 11 | -21.718981 | 0.953464 | 0.918016 | -20.843686 | - | 12 | -17.591920 | 0.648444 | 0.931332 | -16.988004 | - | 13 | -2.904117 | -0.301010 | 0.990552 | -3.202282 | - | 14 | -2.376399 | -0.244206 | 0.992348 | -2.618737 | - | 15 | -2.263709 | -0.242091 | 0.992096 | -2.503886 | - | 16 | -2.175838 | -1.135966 | 0.957192 | -3.263175 | - | 17 | -1.305283 | -0.160399 | 0.994846 | -1.464855 | - | 18 | -1.267577 | -0.151429 | 0.995162 | -1.418273 | - | 19 | -1.184476 | -0.376473 | 0.988947 | -1.556789 | - | 20 | -0.506464 | -0.226956 | 0.993428 | -0.731929 | - | 21 | -0.028695 | -0.272620 | 0.991827 | -0.299087 | - | 22 | 0.396393 | -0.383253 | 0.988192 | 0.017665 | - | 23 | 0.648802 | -0.262112 | 0.990755 | 0.389114 | - | 24 | 0.758202 | -0.413960 | 0.986961 | 0.349640 | - | 25 | 1.196044 | -0.287151 | 0.990529 | 0.911613 | - | 26 | 1.456274 | -0.426501 | 0.987510 | 1.035100 | - | 27 | 1.506147 | -0.483472 | 0.982212 | 1.031275 | - | 28 | 1.986397 | -0.422880 | 0.986406 | 1.569266 | - | 29 | 2.017255 | -0.449725 | 0.985768 | 1.573930 | - | 30 | 3.277982 | -0.650772 | 0.979997 | 2.640228 | - | 31 | 3.661709 | -0.638474 | 0.981202 | 3.035236 | - | 32 | 4.045776 | -0.525377 | 0.984170 | 3.528716 | - | 33 | 4.264877 | -0.342025 | 0.989427 | 3.926468 | - | 34 | 4.281541 | -0.563201 | 0.983747 | 3.727494 | - | 35 | 5.493784 | -0.807633 | 0.975256 | 4.706134 | - | 36 | 5.622553 | -0.539584 | 0.982478 | 5.092423 | - | 37 | 5.780882 | -0.845424 | 0.975068 | 4.956535 | - | 38 | 6.409942 | -0.558443 | 0.982767 | 5.861123 | - | 39 | 7.421420 | -0.771032 | 0.976523 | 6.668490 | - | 40 | 8.170288 | -0.653811 | 0.979411 | 7.529938 | - | 41 | 8.610408 | -0.617989 | 0.980151 | 8.004685 | - | 42 | 8.715963 | -0.798194 | 0.974233 | 7.938336 | - | 43 | 8.921550 | -0.589340 | 0.979029 | 8.344569 | - | 44 | 9.454444 | -0.918338 | 0.968467 | 8.565064 | - | 45 | 9.532242 | -0.737694 | 0.976871 | 8.811610 | - | 46 | 10.364289 | -0.756427 | 0.976337 | 9.625762 | - | 47 | 11.273772 | -0.850088 | 0.973956 | 10.445824 | - | 48 | 11.656786 | -0.859920 | 0.970914 | 10.821878 | - | 49 | 11.829404 | -0.607401 | 0.978949 | 11.234790 | - | 50 | 11.952520 | -0.966162 | 0.954814 | 11.030015 | - | 51 | 11.994707 | -1.020126 | 0.968295 | 11.006924 | - | 52 | 12.083261 | -0.994279 | 0.966848 | 11.121944 | - | 53 | 12.704108 | -1.725932 | 0.948258 | 11.067480 | - | 54 | 12.843825 | -0.890782 | 0.936635 | 12.009487 | - | 55 | 13.206901 | -0.845531 | 0.942400 | 12.410073 | - | 56 | 13.332371 | -0.788902 | 0.967806 | 12.568867 | - | 57 | 15.302177 | -1.186775 | 0.954309 | 14.169627 | - | 58 | 15.664298 | -1.091421 | 0.913138 | 14.667680 | - | 59 | 16.360400 | -1.234848 | 0.930227 | 15.211712 | - | 60 | 18.069733 | -1.060397 | 0.809044 | 17.211825 | - | 61 | 18.741115 | -1.046621 | 0.750669 | 17.955449 | - | 62 | 20.074586 | -1.726729 | 0.607317 | 19.025914 | - | 63 | 20.216452 | -1.145540 | 0.735104 | 19.374362 | - | 64 | 20.403068 | -1.133606 | 0.805083 | 19.490421 | - | 65 | 21.108478 | -2.370363 | 0.465116 | 20.005984 | - | 66 | 21.340815 | -1.299627 | 0.741013 | 20.377775 | - | 67 | 21.595482 | -0.956309 | 0.628053 | 20.994869 | - | 68 | 22.629125 | -1.477635 | 0.739809 | 21.535957 | - | 69 | 23.237593 | -2.051639 | 0.469737 | 22.273861 | - | 70 | 24.211893 | -1.406605 | 0.674005 | 23.263835 | - | 71 | 29.265892 | -1.591707 | 0.494424 | 28.478914 | - | 72 | 29.559146 | -2.105034 | 0.378933 | 28.761479 | - | 73 | 30.479992 | -2.253314 | 0.443086 | 29.481580 | - | 74 | 32.544728 | -2.607771 | 0.362235 | 31.600102 | - | 75 | 33.528440 | -2.915506 | 0.292681 | 32.675127 | - | 76 | 34.144749 | -2.557200 | 0.244632 | 33.519175 | - | 77 | 35.629446 | -3.214036 | 0.279226 | 34.732005 | - | 78 | 36.078117 | -2.810369 | 0.317273 | 35.186462 | - | 79 | 37.275570 | -1.826525 | 0.180908 | 36.945137 | - | 80 | 38.856676 | -2.420593 | 0.228486 | 38.303604 | - | 81 | 40.858846 | -2.580952 | 0.234162 | 40.254484 | - | 82 | 42.449542 | -2.304523 | 0.149997 | 42.103869 | - | 83 | 45.553359 | -2.471725 | 0.182643 | 45.101915 | - | 84 | 46.749189 | -2.866560 | 0.187737 | 46.211031 | - | 85 | 47.947688 | -2.544834 | 0.173137 | 47.507084 | - | 86 | 48.339448 | -2.170572 | 0.197068 | 47.911697 | - | 87 | 48.720972 | -1.901648 | 0.158131 | 48.420263 | - | 88 | 50.865292 | -2.814422 | 0.177613 | 50.365414 | - | 89 | 50.968884 | -2.256002 | 0.142902 | 50.646498 | - | 90 | 52.190723 | -2.409929 | 0.143994 | 51.843708 | - | 91 | 53.546858 | -2.108314 | 0.186846 | 53.152927 | - | 92 | 55.968617 | -2.699169 | 0.118121 | 55.649790 | - | 93 | 56.100374 | -2.056403 | 0.206299 | 55.676140 | - | 94 | 56.483561 | -2.711606 | 0.117026 | 56.166234 | - | 95 | 57.321167 | -2.475971 | 0.117012 | 57.031448 | - | 96 | 57.944508 | -2.649893 | 0.142248 | 57.567566 | - | 97 | 58.753270 | -1.711973 | 0.116068 | 58.554565 | - | 98 | 58.946997 | -2.739160 | 0.126009 | 58.601837 | - | 99 | 61.374573 | -3.004898 | 0.093280 | 61.094277 | - | 100 | 62.759672 | -2.131541 | 0.167839 | 62.401917 | - | 101 | 64.444819 | -2.359944 | 0.108758 | 64.188156 | - | 102 | 64.931801 | -2.021842 | 0.136287 | 64.656250 | - | 103 | 67.448995 | -2.406181 | 0.131162 | 67.133395 | - | 104 | 67.885901 | -2.356822 | 0.158602 | 67.512105 | - | 105 | 70.524255 | -3.278946 | 0.092831 | 70.219868 | - | 106 | 71.436140 | -2.482776 | 0.125692 | 71.124074 | - | 107 | 72.358380 | -2.987644 | 0.107027 | 72.038621 | - | 108 | 73.632655 | -2.617750 | 0.097662 | 73.376999 | - | 109 | 78.615398 | -3.166433 | 0.102355 | 78.291298 | - | 110 | 79.743599 | -2.969659 | 0.121452 | 79.382929 | - | 111 | 80.748342 | -2.043571 | 0.095496 | 80.553189 | - | 112 | 85.771470 | -2.973105 | 0.093854 | 85.492433 | - | 113 | 86.469081 | -3.301827 | 0.082427 | 86.196923 | - | 114 | 91.250213 | -3.447319 | 0.068762 | 91.013168 | - | 115 | 100.640285 | -3.381455 | 0.053244 | 100.460244 | - | 116 | 105.664225 | -2.827473 | 0.061225 | 105.491111 | - | 117 | 110.804661 | -1.196510 | 0.052498 | 110.741847 | - | 118 | 137.858011 | -0.378441 | 0.136276 | 137.806439 | - | 119 | 233.807426 | -0.722017 | 0.404495 | 233.515374 | - | 120 | 250.202043 | -5.812537 | 0.134499 | 249.420263 | - ------------------------------------------------------------------------------- - G0W0 HOMO energy (eV): -16.988004 - G0W0 LUMO energy (eV): -3.202282 - G0W0 HOMO-LUMO gap (eV): 13.785721 - ------------------------------------------------------------------------------- - - - ------------------------------------------------------------------------------- - Tr@RPA@G0W0 correlation energy (singlet) = -0.6041168514 - Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 - Tr@RPA@G0W0 correlation energy = -0.6041168514 - Tr@RPA@G0W0 total energy = -150.0983110850 - ------------------------------------------------------------------------------- - - - ------------------------------------------------------------- - | BSE calculation: singlet manifold | - ------------------------------------------------------------- - | State | Excitation energy (au) | Excitation energy (eV) | - ------------------------------------------------------------- - | 1 | 0.281503 | 7.660084 | - | 2 | 0.323710 | 8.808602 | - | 3 | 0.355194 | 9.665315 | - | 4 | 0.362497 | 9.864058 | - | 5 | 0.394339 | 10.730521 | - | 6 | 0.412467 | 11.223807 | - | 7 | 0.412856 | 11.234384 | - | 8 | 0.416557 | 11.335080 | - | 9 | 0.418695 | 11.393282 | - | 10 | 0.420362 | 11.438621 | - | 11 | 0.448023 | 12.191317 | - | 12 | 0.453909 | 12.351497 | - | 13 | 0.470266 | 12.796593 | - | 14 | 0.471329 | 12.825503 | - | 15 | 0.475340 | 12.934665 | - | 16 | 0.480855 | 13.084740 | - | 17 | 0.482126 | 13.119330 | - | 18 | 0.494617 | 13.459208 | - | 19 | 0.497389 | 13.534634 | - | 20 | 0.506077 | 13.771055 | - | 21 | 0.509400 | 13.861469 | - | 22 | 0.516981 | 14.067764 | - | 23 | 0.519862 | 14.146161 | - | 24 | 0.525794 | 14.307586 | - | 25 | 0.534097 | 14.533516 | - | 26 | 0.539274 | 14.674396 | - | 27 | 0.539287 | 14.674743 | - | 28 | 0.543375 | 14.785983 | - | 29 | 0.545058 | 14.831783 | - | 30 | 0.546362 | 14.867271 | - | 31 | 0.553988 | 15.074790 | - | 32 | 0.561629 | 15.282710 | - ------------------------------------------------------------- - - - -------------------------------- - Excitation n. 1: 7.660084 eV - -------------------------------- - 12 -> 16 = 0.683869 - 12 -> 19 = -0.163203 - - -------------------------------- - Excitation n. 2: 8.808602 eV - -------------------------------- - 12 -> 13 = -0.646644 - 12 -> 20 = 0.123568 - 12 -> 22 = 0.185889 - 12 -> 24 = -0.106030 - 12 -> 26 = -0.072079 - - -------------------------------- - Excitation n. 3: 9.665315 eV - -------------------------------- - 12 -> 14 = 0.633270 - 12 -> 17 = -0.072002 - 12 -> 22 = -0.147239 - 12 -> 24 = -0.203812 - 12 -> 29 = 0.095612 - 12 -> 31 = -0.072850 - - -------------------------------- - Excitation n. 4: 9.864058 eV - -------------------------------- - 11 -> 13 = -0.116072 - 12 -> 15 = 0.627460 - 12 -> 21 = 0.230745 - 12 -> 25 = -0.143756 - 12 -> 30 = -0.086020 - - -------------------------------- - Excitation n. 5: 10.730521 eV - -------------------------------- - 12 -> 16 = -0.157464 - 12 -> 19 = -0.676560 - 12 -> 27 = -0.092485 - - -------------------------------- - Excitation n. 6: 11.223807 eV - -------------------------------- - 10 -> 16 = 0.452362 - 10 -> 19 = -0.087439 - 10 -> 27 = 0.078091 - 11 -> 14 = 0.114084 - 12 -> 18 = -0.439166 - 12 -> 28 = 0.229342 - - -------------------------------- - Excitation n. 7: 11.234384 eV - -------------------------------- - 11 -> 15 = -0.082485 - 12 -> 14 = -0.098272 - 12 -> 17 = -0.595353 - 12 -> 26 = -0.283984 - 12 -> 29 = 0.158159 - 12 -> 37 = 0.082716 - - -------------------------------- - Excitation n. 8: 11.335080 eV - -------------------------------- - 10 -> 16 = 0.503815 - 10 -> 19 = -0.094782 - 10 -> 27 = 0.085352 - 11 -> 14 = -0.075640 - 12 -> 18 = 0.418994 - 12 -> 28 = -0.191729 - - -------------------------------- - Excitation n. 9: 11.393282 eV - -------------------------------- - 12 -> 20 = -0.556636 - 12 -> 22 = 0.190467 - 12 -> 24 = -0.249182 - 12 -> 26 = -0.177930 - 12 -> 29 = -0.084412 - 12 -> 31 = 0.142454 - 12 -> 34 = 0.151878 - - -------------------------------- - Excitation n. 10: 11.438621 eV - -------------------------------- - 11 -> 16 = 0.684442 - 11 -> 19 = -0.104980 - 11 -> 27 = 0.071227 - 12 -> 23 = 0.076372 - - --------------------------------------------------------------------------------------------------- - First-order dynamical correction to static Bethe-Salpeter excitation energies - --------------------------------------------------------------------------------------------------- - BSE neutral excitation must be lower than the GW gap = 13.785721 eV - --------------------------------------------------------------------------------------------------- - # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) - --------------------------------------------------------------------------------------------------- - 1 7.660084 7.506608 -0.153476 1.018682 - 2 8.808602 8.729373 -0.079229 1.008103 - 3 9.665315 9.596317 -0.068997 1.006319 - 4 9.864058 9.780629 -0.083430 1.008655 - 5 10.730521 10.700977 -0.029544 1.003574 - 6 11.223807 11.028543 -0.195264 1.017690 - 7 11.234384 11.168794 -0.065590 1.006314 - 8 11.335080 11.136446 -0.198634 1.018347 - 9 11.393282 11.327125 -0.066157 1.006511 - 10 11.438621 11.223662 -0.214959 1.026135 - --------------------------------------------------------------------------------------------------- - - - ------------------------------------------------------------- - | BSE calculation: triplet manifold | - ------------------------------------------------------------- - | State | Excitation energy (au) | Excitation energy (eV) | - ------------------------------------------------------------- - | 1 | 0.239636 | 6.520840 | - | 2 | 0.329238 | 8.959011 | - | 3 | 0.361577 | 9.839017 | - | 4 | 0.366793 | 9.980935 | - | 5 | 0.376246 | 10.238184 | - | 6 | 0.393369 | 10.704121 | - | 7 | 0.416129 | 11.323445 | - | 8 | 0.420436 | 11.440658 | - | 9 | 0.423516 | 11.524457 | - | 10 | 0.427871 | 11.642971 | - | 11 | 0.452796 | 12.321209 | - | 12 | 0.459327 | 12.498929 | - | 13 | 0.465519 | 12.667406 | - | 14 | 0.470627 | 12.806403 | - | 15 | 0.473605 | 12.887449 | - | 16 | 0.485971 | 13.223955 | - | 17 | 0.495262 | 13.476772 | - | 18 | 0.501188 | 13.638013 | - | 19 | 0.502421 | 13.671573 | - | 20 | 0.507146 | 13.800133 | - | 21 | 0.509581 | 13.866395 | - | 22 | 0.510478 | 13.890820 | - | 23 | 0.523933 | 14.256937 | - | 24 | 0.526451 | 14.325449 | - | 25 | 0.529146 | 14.398794 | - | 26 | 0.534491 | 14.544242 | - | 27 | 0.535420 | 14.569525 | - | 28 | 0.544526 | 14.817297 | - | 29 | 0.544580 | 14.818764 | - | 30 | 0.552575 | 15.036331 | - | 31 | 0.559110 | 15.214162 | - | 32 | 0.562620 | 15.309657 | - ------------------------------------------------------------- - - - -------------------------------- - Excitation n. 1: 6.520840 eV - -------------------------------- - 12 -> 16 = 0.685373 - 12 -> 19 = -0.136295 - 12 -> 27 = 0.101380 - - -------------------------------- - Excitation n. 2: 8.959011 eV - -------------------------------- - 12 -> 13 = -0.659392 - 12 -> 20 = 0.122142 - 12 -> 22 = 0.183849 - 12 -> 24 = -0.078650 - - -------------------------------- - Excitation n. 3: 9.839017 eV - -------------------------------- - 12 -> 14 = -0.653436 - 12 -> 20 = -0.073382 - 12 -> 22 = 0.132437 - 12 -> 24 = 0.194269 - - -------------------------------- - Excitation n. 4: 9.980935 eV - -------------------------------- - 12 -> 15 = 0.641053 - 12 -> 21 = 0.235982 - 12 -> 25 = -0.130759 - 12 -> 30 = -0.085859 - - -------------------------------- - Excitation n. 5: 10.238184 eV - -------------------------------- - 11 -> 16 = 0.683105 - 11 -> 19 = -0.132588 - 11 -> 27 = 0.105341 - - -------------------------------- - Excitation n. 6: 10.704121 eV - -------------------------------- - 12 -> 16 = -0.122405 - 12 -> 19 = -0.682578 - 12 -> 27 = -0.104502 - - -------------------------------- - Excitation n. 7: 11.323445 eV - -------------------------------- - 12 -> 17 = -0.490434 - 12 -> 20 = 0.376823 - 12 -> 22 = -0.101343 - 12 -> 24 = 0.179114 - 12 -> 26 = -0.101412 - 12 -> 29 = 0.187004 - 12 -> 31 = -0.086618 - 12 -> 34 = -0.095576 - - -------------------------------- - Excitation n. 8: 11.440658 eV - -------------------------------- - 12 -> 17 = 0.387558 - 12 -> 20 = 0.419268 - 12 -> 22 = -0.156334 - 12 -> 24 = 0.175857 - 12 -> 26 = 0.285540 - 12 -> 31 = -0.126887 - 12 -> 34 = -0.115488 - - -------------------------------- - Excitation n. 9: 11.524457 eV - -------------------------------- - 12 -> 18 = 0.649123 - 12 -> 28 = -0.253542 - - -------------------------------- - Excitation n. 10: 11.642971 eV - -------------------------------- - 10 -> 16 = -0.688456 - 10 -> 19 = 0.109997 - 10 -> 27 = -0.093663 - - --------------------------------------------------------------------------------------------------- - First-order dynamical correction to static Bethe-Salpeter excitation energies - --------------------------------------------------------------------------------------------------- - BSE neutral excitation must be lower than the GW gap = 13.785721 eV - --------------------------------------------------------------------------------------------------- - # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) - --------------------------------------------------------------------------------------------------- - 1 6.520840 6.111833 -0.409008 1.041789 - 2 8.959011 8.836567 -0.122443 1.014371 - 3 9.839017 9.764119 -0.074898 1.009103 - 4 9.980935 9.862755 -0.118180 1.013844 - 5 10.238184 9.596496 -0.641688 1.062402 - 6 10.704121 10.640926 -0.063195 1.007694 - 7 11.323445 11.220572 -0.102873 1.011091 - 8 11.440658 11.338274 -0.102384 1.011030 - 9 11.524457 11.433445 -0.091012 1.011614 - 10 11.642971 11.070416 -0.572555 1.055512 - --------------------------------------------------------------------------------------------------- - - - ------------------------------------------------------------------------------- - Tr@BSE@G0W0 correlation energy (singlet) = -0.4798683718 - Tr@BSE@G0W0 correlation energy (triplet) = -0.0627008059 - Tr@BSE@G0W0 correlation energy = -0.5425691777 - Tr@BSE@G0W0 total energy = -150.0367634112 - ------------------------------------------------------------------------------- - - Total CPU time for G0W0 = 2035.601 seconds - - Total CPU time for QuAcK = 2148.166 seconds - diff --git a/Data/CO_aVTZ.out b/Data/CO_aVTZ.out index 900e6d0..1f3f17d 100644 --- a/Data/CO_aVTZ.out +++ b/Data/CO_aVTZ.out @@ -297,7 +297,7 @@ Nuclear repulsion : ----------------------------------------------------------------------- -406 significant shell pairs computed in 0.184545 seconds +406 significant shell pairs computed in 0.171775 seconds 1 2 3 @@ -325,10 +325,10 @@ Nuclear repulsion : 84 90 100 -Computed ERIs in 19.540755 seconds +Computed ERIs in 17.346220 seconds Scaling integrals by 1.0000000000000000 - Total CPU time for reading integrals = 8.446 seconds + Total CPU time for reading integrals = 6.403 seconds ************************************************ @@ -382,226 +382,226 @@ Computed ERIs in 19.540755 seconds MO coefficients --------------------------------------- 1 2 3 4 5 - 1 -0.00050769 0.99899118 -0.01631367 0.00618769 0.00000000 - 2 -0.00191403 -0.00228644 0.42506625 -0.55850176 0.00000000 - 3 -0.00039288 0.04781624 0.07618326 -0.09401358 0.00000000 - 4 -0.00304224 -0.00551354 0.02786203 -0.07559707 0.00000000 - 5 -0.00192227 -0.00201238 -0.00147939 -0.01200815 0.00000000 - 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.45330663 - 7 0.00000000 0.00000000 0.00000000 0.00000000 0.00339220 - 8 -0.00105774 0.01383591 0.34004313 -0.19412246 0.00000000 - 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.17108700 - 10 0.00000000 0.00000000 0.00000000 0.00000000 0.00128028 - 11 0.00036556 -0.00647289 0.15066909 -0.08726649 0.00000000 - 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.07028933 - 13 0.00000000 0.00000000 0.00000000 0.00000000 0.00052599 - 14 -0.00143149 -0.00451303 -0.05169300 0.05655704 0.00000000 - 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00282492 - 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002114 - 17 -0.00054498 -0.00021450 -0.00351442 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0.00000000 - 87 0.04880560 0.00000000 0.00000000 0.00000000 0.00000000 - 88 0.00000000 0.98928491 3.85588817 3.66177337 1.57693230 - 89 -0.65858921 0.00000000 0.00000000 0.00000000 0.00000000 - 90 0.00000000 -3.13654003 3.96476412 2.93938721 -4.66108269 - 91 0.61888035 0.00000000 0.00000000 0.00000000 0.00000000 - 92 -3.73479383 0.00000000 0.00000000 0.00000000 0.00000000 - 93 0.00000000 -1.06676452 3.80477888 1.02621187 -0.43479646 - 94 0.27677171 0.00000000 0.00000000 0.00000000 0.00000000 + 87 -0.49097982 0.00000000 0.00000000 0.00000000 0.00000000 + 88 0.00000000 0.98928491 -3.85588817 -3.66177337 1.57693230 + 89 0.44165659 0.00000000 0.00000000 0.00000000 0.00000000 + 90 0.00000000 -3.13654003 -3.96476412 -2.93938721 -4.66108269 + 91 -6.22587893 0.00000000 0.00000000 0.00000000 0.00000000 + 92 2.50459056 0.00000000 0.00000000 0.00000000 0.00000000 + 93 0.00000000 -1.06676452 -3.80477888 -1.02621187 -0.43479646 + 94 -2.78429770 0.00000000 0.00000000 0.00000000 0.00000000 95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 96 0.27060145 0.00000000 0.00000000 0.00000000 0.00000000 - 97 -8.35125289 0.00000000 0.00000000 0.00000000 0.00000000 - 98 0.00000000 -1.06676452 3.80477888 1.02621187 -0.43479646 - 99 -3.65153154 0.00000000 0.00000000 0.00000000 0.00000000 - 100 0.00000000 -3.38563515 8.18867369 2.17794130 -0.04417801 - 101 0.37494882 0.00000000 0.00000000 0.00000000 0.00000000 - 102 -2.26272580 0.00000000 0.00000000 0.00000000 0.00000000 - 103 0.00000000 -1.41725098 3.23288330 0.74195763 1.62542165 - 104 0.16768221 0.00000000 0.00000000 0.00000000 0.00000000 + 96 -2.72222547 0.00000000 0.00000000 0.00000000 0.00000000 + 97 5.60043474 0.00000000 0.00000000 0.00000000 0.00000000 + 98 0.00000000 -1.06676452 -3.80477888 -1.02621187 -0.43479646 + 99 2.44875402 0.00000000 0.00000000 0.00000000 0.00000000 + 100 0.00000000 -3.38563515 -8.18867369 -2.17794130 -0.04417802 + 101 -3.77195034 0.00000000 0.00000000 0.00000000 0.00000000 + 102 1.51740683 0.00000000 0.00000000 0.00000000 0.00000000 + 103 0.00000000 -1.41725098 -3.23288330 -0.74195763 1.62542165 + 104 -1.68686747 0.00000000 0.00000000 0.00000000 0.00000000 105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 106 0.14766949 0.00000000 0.00000000 0.00000000 0.00000000 - 107 -5.05960870 0.00000000 0.00000000 0.00000000 0.00000000 - 108 0.00000000 -1.41725098 3.23288330 0.74195763 1.62542165 - 109 -1.99267156 0.00000000 0.00000000 0.00000000 0.00000000 - 110 0.00000000 -0.64135301 7.18800240 1.98692338 4.20024237 + 106 -1.48554140 0.00000000 0.00000000 0.00000000 0.00000000 + 107 3.39302482 0.00000000 0.00000000 0.00000000 0.00000000 + 108 0.00000000 -1.41725098 -3.23288330 -0.74195763 1.62542165 + 109 1.33630572 0.00000000 0.00000000 0.00000000 0.00000000 + 110 0.00000000 -0.64135301 -7.18800240 -1.98692338 4.20024237 --------------------------------------- MO energies @@ -2939,12 +2939,12 @@ Computed ERIs in 19.540755 seconds 109 17.72343070 110 27.34969943 - Total CPU time for RHF = 3.708 seconds + Total CPU time for RHF = 2.573 seconds AO to MO transformation... Please be patient - Total CPU time for AO to MO transformation = 63.165 seconds + Total CPU time for AO to MO transformation = 51.373 seconds ************************************************ @@ -2953,8 +2953,50 @@ Computed ERIs in 19.540755 seconds + + *** Quasiparticle energies obtained by linearization *** + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.627846 | 17.084546 | + | 2 | 0.631138 | 17.174128 | + | 3 | 0.631138 | 17.174128 | + | 4 | 0.635062 | 17.280917 | + | 5 | 0.705819 | 19.206327 | + | 6 | 0.705819 | 19.206327 | + | 7 | 0.706652 | 19.228972 | + | 8 | 0.710700 | 19.339143 | + | 9 | 0.710700 | 19.339143 | + | 10 | 0.713486 | 19.414950 | + | 11 | 0.713486 | 19.414950 | + | 12 | 0.715478 | 19.469149 | + | 13 | 0.719865 | 19.588520 | + | 14 | 0.739208 | 20.114870 | + | 15 | 0.739208 | 20.114870 | + | 16 | 0.784023 | 21.334364 | + | 17 | 0.784023 | 21.334364 | + | 18 | 0.785634 | 21.378184 | + | 19 | 0.797525 | 21.701774 | + | 20 | 0.797525 | 21.701774 | + | 21 | 0.802919 | 21.848540 | + | 22 | 0.802919 | 21.848540 | + | 23 | 0.825101 | 22.452151 | + | 24 | 0.831557 | 22.627831 | + | 25 | 0.834173 | 22.698998 | + | 26 | 0.843680 | 22.957692 | + | 27 | 0.843680 | 22.957692 | + | 28 | 0.859660 | 23.392527 | + | 29 | 0.859660 | 23.392527 | + | 30 | 0.871145 | 23.705071 | + | 31 | 0.876944 | 23.862873 | + | 32 | 0.877262 | 23.871523 | + ------------------------------------------------------------- + ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- @@ -3128,98 +3170,92 @@ Computed ERIs in 19.540755 seconds -------------------------------- Excitation n. 1: 9.537447 eV -------------------------------- - 4 -> 13 = 0.080438 - 7 -> 9 = -0.336192 - 7 -> 10 = 0.194207 - 7 -> 12 = 0.275681 - 7 -> 13 = 0.477000 - 7 -> 15 = 0.139895 - 7 -> 16 = 0.082109 + 4 -> 13 = 0.072792 + 7 -> 9 = -0.303926 + 7 -> 10 = -0.241599 + 7 -> 12 = 0.342343 + 7 -> 13 = 0.431660 + 7 -> 15 = 0.126086 + 7 -> 16 = 0.102054 -------------------------------- Excitation n. 2: 9.537447 eV -------------------------------- - 4 -> 12 = 0.080438 - 7 -> 9 = 0.194207 - 7 -> 10 = 0.336192 - 7 -> 12 = 0.477000 - 7 -> 13 = -0.275681 - 7 -> 15 = -0.082109 - 7 -> 16 = 0.139895 + 4 -> 12 = 0.072792 + 7 -> 9 = 0.241599 + 7 -> 10 = -0.303926 + 7 -> 12 = 0.431660 + 7 -> 13 = -0.342343 + 7 -> 15 = -0.102054 + 7 -> 16 = 0.126086 -------------------------------- Excitation n. 3: 10.249550 eV -------------------------------- - 5 -> 10 = -0.238143 - 5 -> 12 = -0.407011 - 5 -> 16 = -0.131022 - 5 -> 23 = -0.086643 - 6 -> 9 = -0.238143 - 6 -> 13 = 0.407011 - 6 -> 15 = 0.131022 - 6 -> 22 = 0.086643 + 5 -> 9 = 0.238180 + 5 -> 13 = -0.407070 + 5 -> 15 = -0.131031 + 5 -> 22 = 0.086655 + 6 -> 10 = -0.238180 + 6 -> 12 = 0.407070 + 6 -> 16 = 0.131031 + 6 -> 23 = 0.086655 -------------------------------- Excitation n. 4: 10.713997 eV -------------------------------- - 5 -> 9 = -0.077012 - 5 -> 10 = 0.230599 - 5 -> 12 = 0.387883 - 5 -> 13 = 0.129449 - 5 -> 16 = 0.116304 - 5 -> 23 = 0.074316 - 6 -> 9 = -0.230599 - 6 -> 10 = -0.077012 - 6 -> 12 = -0.129449 - 6 -> 13 = 0.387883 - 6 -> 15 = 0.116304 - 6 -> 22 = 0.074316 + 5 -> 9 = -0.125744 + 5 -> 10 = 0.208074 + 5 -> 12 = -0.350210 + 5 -> 13 = 0.211100 + 5 -> 16 = -0.104143 + 6 -> 9 = -0.208074 + 6 -> 10 = -0.125744 + 6 -> 12 = 0.211100 + 6 -> 13 = 0.350210 + 6 -> 15 = 0.104143 -------------------------------- Excitation n. 5: 10.713997 eV -------------------------------- - 5 -> 9 = -0.230599 - 5 -> 10 = -0.077012 - 5 -> 12 = -0.129449 - 5 -> 13 = 0.387883 - 5 -> 15 = 0.116304 - 5 -> 22 = 0.074316 - 6 -> 9 = 0.077012 - 6 -> 10 = -0.230599 - 6 -> 12 = -0.387883 - 6 -> 13 = -0.129449 - 6 -> 16 = -0.116304 - 6 -> 23 = -0.074316 + 5 -> 9 = -0.208074 + 5 -> 10 = -0.125744 + 5 -> 12 = 0.211100 + 5 -> 13 = 0.350210 + 5 -> 15 = 0.104143 + 6 -> 9 = 0.125744 + 6 -> 10 = -0.208074 + 6 -> 12 = 0.350210 + 6 -> 13 = -0.211100 + 6 -> 16 = 0.104143 -------------------------------- Excitation n. 6: 11.883097 eV -------------------------------- - 5 -> 13 = -0.078543 - 6 -> 12 = -0.078543 - 7 -> 8 = -0.665492 - 7 -> 11 = -0.143495 - 7 -> 17 = 0.071903 + 5 -> 12 = -0.078555 + 6 -> 13 = -0.078555 + 7 -> 8 = 0.665492 + 7 -> 11 = 0.143495 + 7 -> 17 = -0.071903 7 -> 18 = 0.110045 -------------------------------- Excitation n. 7: 12.366358 eV -------------------------------- - 7 -> 9 = 0.474674 - 7 -> 10 = -0.321527 - 7 -> 12 = 0.216209 - 7 -> 13 = 0.319046 - 7 -> 22 = 0.072625 - 7 -> 25 = 0.074956 + 7 -> 9 = -0.564356 + 7 -> 10 = -0.100979 + 7 -> 13 = -0.379456 + 7 -> 22 = 0.086313 + 7 -> 25 = 0.090988 -------------------------------- Excitation n. 8: 12.366358 eV -------------------------------- - 7 -> 9 = 0.321527 - 7 -> 10 = 0.474674 - 7 -> 12 = -0.319046 - 7 -> 13 = 0.216209 - 7 -> 23 = -0.072625 - 7 -> 24 = 0.074956 + 7 -> 9 = 0.100979 + 7 -> 10 = -0.564356 + 7 -> 12 = -0.379456 + 7 -> 23 = -0.086313 + 7 -> 24 = -0.090988 -------------------------------- Excitation n. 9: 12.389555 eV @@ -3232,11 +3268,11 @@ Computed ERIs in 19.540755 seconds -------------------------------- Excitation n. 10: 13.723665 eV -------------------------------- - 5 -> 8 = 0.649437 - 5 -> 11 = -0.148708 - 5 -> 17 = -0.176443 - 5 -> 18 = -0.091048 - 6 -> 8 = -0.097962 + 5 -> 8 = -0.641775 + 5 -> 11 = 0.146954 + 5 -> 17 = 0.174361 + 5 -> 18 = -0.089974 + 6 -> 8 = -0.139605 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies @@ -3263,145 +3299,159 @@ Computed ERIs in 19.540755 seconds ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- - | 1 | 0.297809 | 8.103801 | - | 2 | 0.297809 | 8.103801 | - | 3 | 0.353176 | 9.610407 | - | 4 | 0.374772 | 10.198052 | - | 5 | 0.374772 | 10.198052 | - | 6 | 0.396570 | 10.791217 | - | 7 | 0.421781 | 11.477247 | - | 8 | 0.450023 | 12.245738 | - | 9 | 0.454389 | 12.364551 | - | 10 | 0.454389 | 12.364551 | - | 11 | 0.495916 | 13.494564 | - | 12 | 0.495916 | 13.494564 | - | 13 | 0.503317 | 13.695952 | - | 14 | 0.503317 | 13.695952 | - | 15 | 0.523774 | 14.252612 | - | 16 | 0.528040 | 14.368702 | - | 17 | 0.532152 | 14.480580 | - | 18 | 0.532152 | 14.480580 | - | 19 | 0.536597 | 14.601559 | - | 20 | 0.541981 | 14.748066 | - | 21 | 0.541981 | 14.748066 | - | 22 | 0.549161 | 14.943423 | - | 23 | 0.549161 | 14.943423 | - | 24 | 0.590394 | 16.065449 | - | 25 | 0.591045 | 16.083151 | - | 26 | 0.591045 | 16.083151 | - | 27 | 0.608243 | 16.551131 | - | 28 | 0.608243 | 16.551131 | - | 29 | 0.617111 | 16.792432 | - | 30 | 0.621573 | 16.913853 | - | 31 | 0.631206 | 17.175979 | - | 32 | 0.634615 | 17.268763 | + | 1 | 0.249779 | 6.796827 | + | 2 | 0.249779 | 6.796827 | + | 3 | 0.314524 | 8.558627 | + | 4 | 0.345053 | 9.389382 | + | 5 | 0.345053 | 9.389382 | + | 6 | 0.376664 | 10.249550 | + | 7 | 0.410412 | 11.167867 | + | 8 | 0.445867 | 12.132666 | + | 9 | 0.448051 | 12.192088 | + | 10 | 0.448051 | 12.192088 | + | 11 | 0.471521 | 12.830736 | + | 12 | 0.471521 | 12.830736 | + | 13 | 0.496634 | 13.514102 | + | 14 | 0.496634 | 13.514102 | + | 15 | 0.524970 | 14.285155 | + | 16 | 0.526063 | 14.314895 | + | 17 | 0.530657 | 14.439904 | + | 18 | 0.530657 | 14.439904 | + | 19 | 0.536172 | 14.589976 | + | 20 | 0.544961 | 14.829151 | + | 21 | 0.544961 | 14.829151 | + | 22 | 0.553874 | 15.071681 | + | 23 | 0.553874 | 15.071681 | + | 24 | 0.581497 | 15.823333 | + | 25 | 0.581497 | 15.823333 | + | 26 | 0.586257 | 15.952879 | + | 27 | 0.598247 | 16.279123 | + | 28 | 0.599775 | 16.320714 | + | 29 | 0.599775 | 16.320714 | + | 30 | 0.607640 | 16.534727 | + | 31 | 0.620067 | 16.872896 | + | 32 | 0.620067 | 16.872896 | ------------------------------------------------------------- -------------------------------- - Excitation n. 1: 8.103801 eV + Excitation n. 1: 6.796827 eV -------------------------------- - 7 -> 9 = 0.121758 - 7 -> 10 = 0.345020 - 7 -> 12 = 0.534073 - 7 -> 13 = -0.188602 - 7 -> 16 = 0.178446 - 7 -> 23 = 0.073172 + 7 -> 9 = 0.127004 + 7 -> 10 = 0.295674 + 7 -> 12 = -0.538310 + 7 -> 13 = -0.231946 + 7 -> 15 = -0.071347 + 7 -> 16 = -0.170220 + 7 -> 23 = -0.089374 + 7 -> 24 = -0.086794 -------------------------------- - Excitation n. 2: 8.103801 eV + Excitation n. 2: 6.796827 eV -------------------------------- - 7 -> 9 = -0.345020 - 7 -> 10 = 0.121758 - 7 -> 12 = 0.188602 - 7 -> 13 = 0.534073 - 7 -> 15 = 0.178446 - 7 -> 22 = 0.073172 + 7 -> 9 = 0.295674 + 7 -> 10 = -0.127004 + 7 -> 12 = 0.231946 + 7 -> 13 = -0.538310 + 7 -> 15 = -0.170220 + 7 -> 16 = 0.071347 + 7 -> 22 = 0.089374 + 7 -> 25 = 0.086794 -------------------------------- - Excitation n. 3: 9.610407 eV + Excitation n. 3: 8.558627 eV -------------------------------- - 5 -> 9 = 0.219780 - 5 -> 13 = -0.419615 - 5 -> 15 = -0.117368 - 5 -> 22 = -0.084179 - 6 -> 10 = -0.219780 - 6 -> 12 = -0.419615 - 6 -> 16 = -0.117368 - 6 -> 23 = -0.084179 + 5 -> 10 = 0.225427 + 5 -> 12 = -0.403733 + 5 -> 16 = -0.147315 + 5 -> 23 = -0.107714 + 6 -> 9 = 0.225427 + 6 -> 13 = -0.403733 + 6 -> 15 = -0.147315 + 6 -> 22 = 0.107714 -------------------------------- - Excitation n. 4: 10.198052 eV + Excitation n. 4: 9.389382 eV -------------------------------- - 5 -> 9 = -0.132408 - 5 -> 10 = 0.182398 - 5 -> 12 = 0.340904 - 5 -> 13 = 0.247361 - 5 -> 16 = 0.090820 - 6 -> 9 = -0.182398 - 6 -> 10 = -0.132408 - 6 -> 12 = -0.247361 - 6 -> 13 = 0.340904 - 6 -> 15 = 0.090820 + 5 -> 9 = 0.154864 + 5 -> 10 = 0.171336 + 5 -> 12 = -0.300595 + 5 -> 13 = -0.272314 + 5 -> 15 = -0.092604 + 5 -> 16 = -0.104286 + 5 -> 23 = -0.071842 + 6 -> 9 = -0.171336 + 6 -> 10 = 0.154864 + 6 -> 12 = -0.272314 + 6 -> 13 = 0.300595 + 6 -> 15 = 0.104286 + 6 -> 16 = -0.092604 + 6 -> 22 = -0.071842 -------------------------------- - Excitation n. 5: 10.198052 eV + Excitation n. 5: 9.389382 eV -------------------------------- - 5 -> 9 = 0.182398 - 5 -> 10 = 0.132408 - 5 -> 12 = 0.247361 - 5 -> 13 = -0.340904 - 5 -> 15 = -0.090820 - 6 -> 9 = -0.132408 - 6 -> 10 = 0.182398 - 6 -> 12 = 0.340904 - 6 -> 13 = 0.247361 - 6 -> 16 = 0.090820 + 5 -> 9 = -0.171336 + 5 -> 10 = 0.154864 + 5 -> 12 = -0.272314 + 5 -> 13 = 0.300595 + 5 -> 15 = 0.104286 + 5 -> 16 = -0.092604 + 5 -> 22 = -0.071842 + 6 -> 9 = -0.154864 + 6 -> 10 = -0.171336 + 6 -> 12 = 0.300595 + 6 -> 13 = 0.272314 + 6 -> 15 = 0.092604 + 6 -> 16 = 0.104286 + 6 -> 23 = 0.071842 -------------------------------- - Excitation n. 6: 10.791217 eV + Excitation n. 6: 10.249550 eV -------------------------------- - 5 -> 10 = 0.231804 - 5 -> 12 = 0.422236 - 5 -> 16 = 0.105177 - 6 -> 9 = 0.231804 - 6 -> 13 = -0.422236 - 6 -> 15 = -0.105177 + 5 -> 9 = -0.238180 + 5 -> 13 = 0.407070 + 5 -> 15 = 0.131031 + 5 -> 22 = -0.086655 + 6 -> 10 = 0.238180 + 6 -> 12 = -0.407070 + 6 -> 16 = -0.131031 + 6 -> 23 = -0.086655 -------------------------------- - Excitation n. 7: 11.477247 eV + Excitation n. 7: 11.167867 eV -------------------------------- - 7 -> 8 = -0.672365 - 7 -> 17 = 0.123433 - 7 -> 18 = 0.149686 + 7 -> 8 = 0.626798 + 7 -> 11 = 0.215320 + 7 -> 17 = -0.075401 + 7 -> 18 = 0.213438 -------------------------------- - Excitation n. 8: 12.245738 eV + Excitation n. 8: 12.132666 eV -------------------------------- - 7 -> 11 = -0.664098 - 7 -> 14 = 0.072890 - 7 -> 17 = -0.190496 - 7 -> 18 = 0.106352 + 7 -> 8 = 0.199404 + 7 -> 11 = -0.610807 + 7 -> 14 = 0.140305 + 7 -> 17 = -0.223511 + 7 -> 18 = -0.079240 -------------------------------- - Excitation n. 9: 12.364551 eV + Excitation n. 9: 12.192088 eV -------------------------------- - 4 -> 13 = -0.073240 - 7 -> 9 = -0.497358 - 7 -> 10 = -0.278207 - 7 -> 12 = 0.185115 - 7 -> 13 = -0.331099 - 7 -> 25 = -0.081357 + 7 -> 9 = -0.130778 + 7 -> 10 = -0.592416 + 7 -> 12 = -0.308069 + 7 -> 23 = -0.092379 + 7 -> 24 = -0.104424 -------------------------------- - Excitation n. 10: 12.364551 eV + Excitation n. 10: 12.192088 eV -------------------------------- - 4 -> 12 = -0.073240 - 7 -> 9 = -0.278207 - 7 -> 10 = 0.497358 - 7 -> 12 = -0.331099 - 7 -> 13 = -0.185115 - 7 -> 24 = 0.081357 + 7 -> 9 = -0.592416 + 7 -> 10 = 0.130778 + 7 -> 13 = -0.308069 + 7 -> 22 = 0.092379 + 7 -> 25 = 0.104424 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies @@ -3410,27 +3460,27 @@ Computed ERIs in 19.540755 seconds --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- - 1 8.103801 7.333115 -0.770686 1.054684 - 2 8.103801 7.333115 -0.770686 1.054684 - 3 9.610407 9.036588 -0.573819 1.037135 - 4 10.198052 9.694186 -0.503866 1.035727 - 5 10.198052 9.694186 -0.503866 1.035727 - 6 10.791217 10.375305 -0.415912 1.033803 - 7 11.477247 11.379580 -0.097667 1.009699 - 8 12.245738 12.185886 -0.059852 1.006412 - 9 12.364551 12.295696 -0.068855 1.006950 - 10 12.364551 12.295696 -0.068855 1.006950 + 1 6.796827 6.245647 -0.551180 1.031145 + 2 6.796827 6.245647 -0.551180 1.031145 + 3 8.558627 8.059896 -0.498731 1.025460 + 4 9.389382 8.957075 -0.432307 1.024277 + 5 9.389382 8.957075 -0.432307 1.024277 + 6 10.249550 9.903298 -0.346252 1.022734 + 7 11.167867 11.067747 -0.100120 1.008306 + 8 12.132666 12.088838 -0.043828 1.003271 + 9 12.192088 12.136105 -0.055983 1.004217 + 10 12.192088 12.136105 -0.055983 1.004217 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.3721195974 - Tr@BSE@G0W0 correlation energy (triplet) = -0.0837606807 - Tr@BSE@G0W0 correlation energy = -0.4558802781 - Tr@BSE@G0W0 total energy = -113.2375815129 + Tr@BSE@G0W0 correlation energy (triplet) = -0.0913075237 + Tr@BSE@G0W0 correlation energy = -0.4634271211 + Tr@BSE@G0W0 total energy = -113.2451283559 ------------------------------------------------------------------------------- - Total CPU time for G0W0 = 342.391 seconds + Total CPU time for G0W0 = 202.827 seconds - Total CPU time for QuAcK = 419.953 seconds + Total CPU time for QuAcK = 264.311 seconds diff --git a/Data/H2O_aVTZ.out b/Data/H2O_aVTZ.out index edb00bc..501283e 100644 --- a/Data/H2O_aVTZ.out +++ b/Data/H2O_aVTZ.out @@ -1,4 +1,3 @@ -cp: examples/basis.butadiene.aug-cc-pvdz: No such file or directory ****************************************************************************************** * QuAcK QuAcK QuAcK * @@ -306,7 +305,7 @@ Nuclear repulsion : ----------------------------------------------------------------------- -528 significant shell pairs computed in 0.168028 seconds +528 significant shell pairs computed in 0.178980 seconds 1 2 3 @@ -338,10 +337,10 @@ Nuclear repulsion : 90 93 99 -Computed ERIs in 15.273889 seconds +Computed ERIs in 18.007437 seconds Scaling integrals by 1.0000000000000000 - Total CPU time for reading integrals = 9.572 seconds + Total CPU time for reading integrals = 12.437 seconds ************************************************ @@ -2729,12 +2728,12 @@ Computed ERIs in 15.273889 seconds 104 16.81463908 105 17.63154348 - Total CPU time for RHF = 1.926 seconds + Total CPU time for RHF = 2.910 seconds AO to MO transformation... Please be patient - Total CPU time for AO to MO transformation = 41.821 seconds + Total CPU time for AO to MO transformation = 50.267 seconds ************************************************ @@ -2743,8 +2742,50 @@ Computed ERIs in 15.273889 seconds + + *** Quasiparticle energies obtained by linearization *** + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.541906 | 14.746013 | + | 2 | 0.558252 | 15.190821 | + | 3 | 0.616909 | 16.786951 | + | 4 | 0.632934 | 17.223013 | + | 5 | 0.640375 | 17.425488 | + | 6 | 0.678819 | 18.471605 | + | 7 | 0.687420 | 18.705638 | + | 8 | 0.693328 | 18.866412 | + | 9 | 0.723625 | 19.690826 | + | 10 | 0.726146 | 19.759443 | + | 11 | 0.741929 | 20.188921 | + | 12 | 0.748081 | 20.356330 | + | 13 | 0.753398 | 20.501004 | + | 14 | 0.763582 | 20.778132 | + | 15 | 0.766180 | 20.848816 | + | 16 | 0.768144 | 20.902268 | + | 17 | 0.780247 | 21.231607 | + | 18 | 0.799323 | 21.750675 | + | 19 | 0.807564 | 21.974932 | + | 20 | 0.815823 | 22.199682 | + | 21 | 0.830663 | 22.603489 | + | 22 | 0.846682 | 23.039388 | + | 23 | 0.851119 | 23.160120 | + | 24 | 0.872608 | 23.744877 | + | 25 | 0.875982 | 23.836675 | + | 26 | 0.877779 | 23.885579 | + | 27 | 0.884218 | 24.060795 | + | 28 | 0.898436 | 24.447699 | + | 29 | 0.908290 | 24.715823 | + | 30 | 0.932975 | 25.387545 | + | 31 | 0.944680 | 25.706054 | + | 32 | 0.951208 | 25.883679 | + ------------------------------------------------------------- + ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- @@ -3019,119 +3060,127 @@ Computed ERIs in 15.273889 seconds ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- - | 1 | 0.299071 | 8.138130 | - | 2 | 0.366277 | 9.966900 | - | 3 | 0.377858 | 10.282043 | - | 4 | 0.413434 | 11.250121 | - | 5 | 0.415644 | 11.310252 | - | 6 | 0.431702 | 11.747217 | - | 7 | 0.445611 | 12.125695 | - | 8 | 0.452284 | 12.307266 | - | 9 | 0.477887 | 13.003963 | - | 10 | 0.483377 | 13.153367 | - | 11 | 0.487486 | 13.265173 | - | 12 | 0.497618 | 13.540878 | - | 13 | 0.505685 | 13.760377 | - | 14 | 0.510808 | 13.899802 | - | 15 | 0.512920 | 13.957266 | - | 16 | 0.522407 | 14.215407 | - | 17 | 0.524054 | 14.260224 | - | 18 | 0.531002 | 14.449314 | - | 19 | 0.557631 | 15.173911 | - | 20 | 0.560172 | 15.243065 | - | 21 | 0.583427 | 15.875847 | - | 22 | 0.587364 | 15.982997 | - | 23 | 0.606926 | 16.515299 | - | 24 | 0.607832 | 16.539948 | - | 25 | 0.632482 | 17.210719 | - | 26 | 0.639474 | 17.400986 | - | 27 | 0.647127 | 17.609210 | - | 28 | 0.648638 | 17.650342 | - | 29 | 0.651308 | 17.722986 | - | 30 | 0.663894 | 18.065482 | - | 31 | 0.682266 | 18.565411 | - | 32 | 0.700678 | 19.066420 | + | 1 | 0.280054 | 7.620645 | + | 2 | 0.353057 | 9.607174 | + | 3 | 0.360193 | 9.801363 | + | 4 | 0.393340 | 10.703319 | + | 5 | 0.398384 | 10.840576 | + | 6 | 0.419957 | 11.427614 | + | 7 | 0.430498 | 11.714440 | + | 8 | 0.435263 | 11.844114 | + | 9 | 0.468671 | 12.753182 | + | 10 | 0.469975 | 12.788660 | + | 11 | 0.478002 | 13.007093 | + | 12 | 0.487415 | 13.263238 | + | 13 | 0.488866 | 13.302713 | + | 14 | 0.500061 | 13.607341 | + | 15 | 0.501287 | 13.640710 | + | 16 | 0.513303 | 13.967673 | + | 17 | 0.515688 | 14.032596 | + | 18 | 0.518456 | 14.107907 | + | 19 | 0.547997 | 14.911751 | + | 20 | 0.554628 | 15.092205 | + | 21 | 0.566278 | 15.409220 | + | 22 | 0.586850 | 15.969008 | + | 23 | 0.596825 | 16.240423 | + | 24 | 0.603734 | 16.428427 | + | 25 | 0.622504 | 16.939207 | + | 26 | 0.629033 | 17.116852 | + | 27 | 0.633524 | 17.239056 | + | 28 | 0.635961 | 17.305392 | + | 29 | 0.638365 | 17.370787 | + | 30 | 0.646478 | 17.591559 | + | 31 | 0.647447 | 17.617937 | + | 32 | 0.693545 | 18.872307 | ------------------------------------------------------------- -------------------------------- - Excitation n. 1: 8.138130 eV + Excitation n. 1: 7.620645 eV -------------------------------- - 5 -> 6 = -0.610815 - 5 -> 8 = -0.216373 - 5 -> 10 = 0.268499 - 5 -> 18 = -0.082583 + 5 -> 6 = 0.563478 + 5 -> 8 = 0.229893 + 5 -> 10 = -0.324143 + 5 -> 18 = 0.138290 -------------------------------- - Excitation n. 2: 9.966900 eV + Excitation n. 2: 9.607174 eV -------------------------------- - 5 -> 7 = 0.633827 - 5 -> 11 = 0.254716 - 5 -> 12 = 0.172019 + 5 -> 7 = 0.569916 + 5 -> 11 = 0.313468 + 5 -> 12 = 0.230914 + 5 -> 19 = -0.130298 + 5 -> 20 = 0.071466 -------------------------------- - Excitation n. 3: 10.282043 eV + Excitation n. 3: 9.801363 eV -------------------------------- - 4 -> 6 = -0.600557 - 4 -> 8 = -0.223761 - 4 -> 10 = 0.278468 - 4 -> 18 = -0.087602 + 4 -> 6 = 0.554684 + 4 -> 8 = 0.235838 + 4 -> 10 = -0.326773 + 4 -> 18 = 0.139560 -------------------------------- - Excitation n. 4: 11.250121 eV + Excitation n. 4: 10.703319 eV -------------------------------- - 5 -> 6 = 0.163207 - 5 -> 8 = -0.641363 - 5 -> 10 = -0.166785 - 5 -> 13 = 0.086254 - 5 -> 15 = -0.138527 + 5 -> 9 = -0.670127 + 5 -> 16 = -0.184901 + 5 -> 28 = 0.088102 -------------------------------- - Excitation n. 5: 11.310252 eV + Excitation n. 5: 10.840576 eV -------------------------------- - 5 -> 9 = -0.684548 - 5 -> 16 = -0.160686 + 5 -> 6 = 0.190057 + 5 -> 8 = -0.623709 + 5 -> 10 = -0.156606 + 5 -> 15 = -0.178564 + 5 -> 18 = -0.111661 -------------------------------- - Excitation n. 6: 11.747217 eV + Excitation n. 6: 11.427614 eV -------------------------------- - 5 -> 6 = -0.307429 - 5 -> 8 = 0.086155 - 5 -> 10 = -0.597559 - 5 -> 13 = 0.139284 - 5 -> 18 = 0.108502 - 5 -> 21 = -0.095394 + 5 -> 6 = 0.371880 + 5 -> 10 = 0.560932 + 5 -> 13 = -0.119083 + 5 -> 18 = -0.127598 + 5 -> 21 = 0.119343 -------------------------------- - Excitation n. 7: 12.125695 eV + Excitation n. 7: 11.714440 eV -------------------------------- - 4 -> 7 = -0.617488 - 4 -> 11 = -0.258764 - 4 -> 12 = -0.200359 + 3 -> 6 = -0.084859 + 4 -> 7 = -0.534270 + 4 -> 11 = -0.307125 + 4 -> 12 = -0.267065 + 4 -> 19 = 0.138451 + 4 -> 20 = -0.099913 -------------------------------- - Excitation n. 8: 12.307266 eV + Excitation n. 8: 11.844114 eV -------------------------------- - 5 -> 7 = -0.219097 - 5 -> 11 = 0.082056 - 5 -> 12 = 0.643805 - 5 -> 19 = -0.076065 - 5 -> 20 = 0.147469 + 5 -> 7 = 0.344390 + 5 -> 11 = -0.111055 + 5 -> 12 = -0.559187 + 5 -> 19 = 0.137294 + 5 -> 20 = -0.185704 -------------------------------- - Excitation n. 9: 13.003963 eV + Excitation n. 9: 12.753182 eV -------------------------------- - 5 -> 7 = 0.223587 - 5 -> 11 = -0.640260 - 5 -> 12 = 0.155191 - 5 -> 19 = 0.102806 + 5 -> 7 = -0.237462 + 5 -> 11 = 0.589542 + 5 -> 12 = -0.269419 + 5 -> 19 = -0.119687 -------------------------------- - Excitation n. 10: 13.153367 eV + Excitation n. 10: 12.788660 eV -------------------------------- - 5 -> 10 = 0.142099 - 5 -> 13 = 0.672485 - 5 -> 21 = -0.080639 + 4 -> 6 = 0.188229 + 4 -> 8 = -0.603791 + 4 -> 10 = -0.189179 + 4 -> 15 = -0.191529 + 4 -> 18 = -0.118349 + 4 -> 27 = -0.071089 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies @@ -3140,27 +3189,27 @@ Computed ERIs in 15.273889 seconds --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- - 1 8.138130 7.984911 -0.153219 1.013578 - 2 9.966900 9.894329 -0.072571 1.007500 - 3 10.282043 10.133154 -0.148889 1.012298 - 4 11.250121 11.152950 -0.097171 1.013017 - 5 11.310252 11.141657 -0.168595 1.018470 - 6 11.747217 11.609918 -0.137298 1.010807 - 7 12.125695 12.036245 -0.089450 1.008129 - 8 12.307266 12.151053 -0.156213 1.013590 - 9 13.003963 12.919401 -0.084562 1.010013 - 10 13.153367 13.088749 -0.064619 1.006382 + 1 7.620645 7.476898 -0.143747 1.008999 + 2 9.607174 9.498907 -0.108266 1.007015 + 3 9.801363 9.663960 -0.137403 1.008128 + 4 10.703319 10.584638 -0.118680 1.008510 + 5 10.840576 10.764459 -0.076117 1.006565 + 6 11.427614 11.350351 -0.077263 1.004305 + 7 11.714440 11.578566 -0.135874 1.007981 + 8 11.844114 11.718511 -0.125603 1.007577 + 9 12.753182 12.712782 -0.040400 1.003576 + 10 12.788660 12.688868 -0.099792 1.007620 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.2663604418 - Tr@BSE@G0W0 correlation energy (triplet) = -0.0444152746 - Tr@BSE@G0W0 correlation energy = -0.3107757163 - Tr@BSE@G0W0 total energy = -76.3717771232 + Tr@BSE@G0W0 correlation energy (triplet) = -0.0664307498 + Tr@BSE@G0W0 correlation energy = -0.3327911915 + Tr@BSE@G0W0 total energy = -76.3937925984 ------------------------------------------------------------------------------- - Total CPU time for G0W0 = 46.891 seconds + Total CPU time for G0W0 = 91.856 seconds - Total CPU time for QuAcK = 101.153 seconds + Total CPU time for QuAcK = 159.595 seconds diff --git a/Data/HCl_aVTZ.out b/Data/HCl_aVTZ.out new file mode 100644 index 0000000..f4817f0 --- /dev/null +++ b/Data/HCl_aVTZ.out @@ -0,0 +1,2387 @@ + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 2 + ---------------------- + + ---------------------- +Number of spin-up electron 9 +Number of spin-down electron 9 + Total number of electron 18 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 1.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 -0.0248978300 + Atom n. 2 + Z = 17.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 2.3848314000 + + ------------------ + Nuclear repulsion energy = 7.0547345272 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 9 + ------------------ + s-type shell with K = 3 + Exponents Contraction + 33.8700000000 0.0060680000 + 5.0950000000 0.0453080000 + 1.1590000000 0.2028220000 + s-type shell with K = 1 + Exponents Contraction + 0.3258000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1027000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0252600000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 1.4070000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.3880000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1020000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0570000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.2470000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 16 + ------------------ + s-type shell with K = 13 + Exponents Contraction + **************** 0.0000492970 + 68330.0000000000 0.0003830290 + 15550.0000000000 0.0020085400 + 4405.0000000000 0.0083855800 + 1439.0000000000 0.0294703000 + 520.4000000000 0.0878325000 + 203.1000000000 0.2114730000 + 83.9600000000 0.3653640000 + 36.2000000000 0.3408840000 + 15.8300000000 0.1021330000 + 6.3340000000 0.0031167500 + 2.6940000000 0.0010575100 + 0.4313000000 0.0001561360 + s-type shell with K = 13 + Exponents Contraction + **************** -0.0000138304 + 68330.0000000000 -0.0001072790 + 15550.0000000000 -0.0005650830 + 4405.0000000000 -0.0023613500 + 1439.0000000000 -0.0084588600 + 520.4000000000 -0.0259638000 + 203.1000000000 -0.0686362000 + 83.9600000000 -0.1418740000 + 36.2000000000 -0.1993190000 + 15.8300000000 -0.0195662000 + 6.3340000000 0.4997410000 + 2.6940000000 0.5637360000 + 0.4313000000 -0.0083509100 + s-type shell with K = 13 + Exponents Contraction + **************** 0.0000041855 + 68330.0000000000 0.0000324395 + 15550.0000000000 0.0001711050 + 4405.0000000000 0.0007141760 + 1439.0000000000 0.0025670500 + 520.4000000000 0.0078855200 + 203.1000000000 0.0210867000 + 83.9600000000 0.0442264000 + 36.2000000000 0.0651670000 + 15.8300000000 0.0060301200 + 6.3340000000 -0.2064950000 + 2.6940000000 -0.4058710000 + 0.4313000000 0.7256610000 + s-type shell with K = 1 + Exponents Contraction + 0.9768000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1625000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0591000000 1.0000000000 + p-type shell with K = 7 + Exponents Contraction + 663.3000000000 0.0024044800 + 156.8000000000 0.0192148000 + 49.9800000000 0.0885097000 + 18.4200000000 0.2560200000 + 7.2400000000 0.4369270000 + 2.9220000000 0.3503340000 + 0.3818000000 -0.0045842300 + p-type shell with K = 7 + Exponents Contraction + 663.3000000000 -0.0006521450 + 156.8000000000 -0.0051944500 + 49.9800000000 -0.0246938000 + 18.4200000000 -0.0728167000 + 7.2400000000 -0.1340300000 + 2.9220000000 -0.0947742000 + 0.3818000000 0.5646670000 + p-type shell with K = 1 + Exponents Contraction + 1.0220000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1301000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0419000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0460000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3440000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1350000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.7060000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.3120000000 1.0000000000 + ------------------ + Number of shells 25 + ------------------ + + ------------------ + Number of basis functions 84 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 1 H 0.000000 0.000000 -0.013175 + 2 17 Cl 0.000000 0.000000 1.261999 +----------------------------------------------------------------------- + + +Nuclear repulsion : +7.05473401598 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-4 S 0.0000 0.0000 -0.0249 3.38700000e+01 6.06800000e-03 + 5.09500000e+00 4.53080000e-02 + 1.15900000e+00 2.02822000e-01 + + 3.25800000e-01 1.00000000e+00 + + 1.02700000e-01 1.00000000e+00 + + 2.52600000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 5-13 P 0.0000 0.0000 -0.0249 1.40700000e+00 1.00000000e+00 + + 3.88000000e-01 1.00000000e+00 + + 1.02000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 14-25 D 0.0000 0.0000 -0.0249 1.05700000e+00 1.00000000e+00 + + 2.47000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 26-31 S 0.0000 0.0000 2.3848 4.56100000e+05 4.92970000e-05 + 6.83300000e+04 3.83029000e-04 + 1.55500000e+04 2.00854000e-03 + 4.40500000e+03 8.38558000e-03 + 1.43900000e+03 2.94703000e-02 + 5.20400000e+02 8.78325000e-02 + 2.03100000e+02 2.11473000e-01 + 8.39600000e+01 3.65364000e-01 + 3.62000000e+01 3.40884000e-01 + 1.58300000e+01 1.02133000e-01 + 6.33400000e+00 3.11675000e-03 + 2.69400000e+00 1.05751000e-03 + 4.31300000e-01 1.56136000e-04 + + 4.56100000e+05 -1.38304000e-05 + 6.83300000e+04 -1.07279000e-04 + 1.55500000e+04 -5.65083000e-04 + 4.40500000e+03 -2.36135000e-03 + 1.43900000e+03 -8.45886000e-03 + 5.20400000e+02 -2.59638000e-02 + 2.03100000e+02 -6.86362000e-02 + 8.39600000e+01 -1.41874000e-01 + 3.62000000e+01 -1.99319000e-01 + 1.58300000e+01 -1.95662000e-02 + 6.33400000e+00 4.99741000e-01 + 2.69400000e+00 5.63736000e-01 + 4.31300000e-01 -8.35091000e-03 + + 4.56100000e+05 4.18546000e-06 + 6.83300000e+04 3.24395000e-05 + 1.55500000e+04 1.71105000e-04 + 4.40500000e+03 7.14176000e-04 + 1.43900000e+03 2.56705000e-03 + 5.20400000e+02 7.88552000e-03 + 2.03100000e+02 2.10867000e-02 + 8.39600000e+01 4.42264000e-02 + 3.62000000e+01 6.51670000e-02 + 1.58300000e+01 6.03012000e-03 + 6.33400000e+00 -2.06495000e-01 + 2.69400000e+00 -4.05871000e-01 + 4.31300000e-01 7.25661000e-01 + + 9.76800000e-01 1.00000000e+00 + + 1.62500000e-01 1.00000000e+00 + + 5.91000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 32-46 P 0.0000 0.0000 2.3848 6.63300000e+02 2.40448000e-03 + 1.56800000e+02 1.92148000e-02 + 4.99800000e+01 8.85097000e-02 + 1.84200000e+01 2.56020000e-01 + 7.24000000e+00 4.36927000e-01 + 2.92200000e+00 3.50334000e-01 + 3.81800000e-01 -4.58423000e-03 + + 6.63300000e+02 -6.52145000e-04 + 1.56800000e+02 -5.19445000e-03 + 4.99800000e+01 -2.46938000e-02 + 1.84200000e+01 -7.28167000e-02 + 7.24000000e+00 -1.34030000e-01 + 2.92200000e+00 -9.47742000e-02 + 3.81800000e-01 5.64667000e-01 + + 1.02200000e+00 1.00000000e+00 + + 1.30100000e-01 1.00000000e+00 + + 4.19000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 47-64 D 0.0000 0.0000 2.3848 1.04600000e+00 1.00000000e+00 + + 3.44000000e-01 1.00000000e+00 + + 1.35000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 65-84 F 0.0000 0.0000 2.3848 7.06000000e-01 1.00000000e+00 + + 3.12000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + +325 significant shell pairs computed in 0.241929 seconds +1 +2 +3 +4 +7 +10 +13 +19 +25 +26 +27 +28 +29 +30 +31 +34 +37 +40 +43 +46 +52 +58 +64 +74 +Computed ERIs in 8.729932 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 2.184 seconds + + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 1 | -399.6443108764 | 1.784834 | 0.017376 | + | 2 | -477.8451360449 | 2.424661 | 0.140157 | + | 3 | -462.9890740125 | 0.862634 | 0.252750 | + | 4 | -464.1573093232 | 0.370736 | 0.458484 | + | 5 | -461.3719190822 | 0.103077 | 0.505098 | + | 6 | -460.1886261414 | 0.008824 | 0.505563 | + | 7 | -460.1135845444 | 0.000705 | 0.506115 | + | 8 | -460.1078718032 | 0.000045 | 0.506163 | + | 9 | -460.1079566268 | 0.000013 | 0.506166 | + | 10 | -460.1079610423 | 0.000005 | 0.506167 | + | 11 | -460.1079617634 | 0.000001 | 0.506167 | + | 12 | -460.1079576115 | 0.000000 | 0.506167 | + | 13 | -460.1079580408 | 0.000000 | 0.506167 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -649.8254047789 + Kinetic energy = 460.0663243049 + Potential energy = -1109.8917290838 + ----------------------------------------- + Two-electron energy = 182.6627122109 + Coulomb energy = 210.5540564848 + Exchange energy = -27.8913442738 + ----------------------------------------- + Electronic energy = -467.1626925680 + Nuclear repulsion = 7.0547345272 + Hartree-Fock energy = -460.1079580408 + ----------------------------------------- + HF HOMO energy (eV) = -12.981275 + HF LUMO energy (eV) = 0.792223 + HF HOMO-LUMO gap (eV) = 13.773498 + ----------------------------------------- + + --------------------------------------- + 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0.10780255 + 14 0.14279534 + 15 0.17320454 + 16 0.23903092 + 17 0.23903092 + 18 0.32346360 + 19 0.34987333 + 20 0.34987333 + 21 0.37140576 + 22 0.43131863 + 23 0.43131863 + 24 0.49237409 + 25 0.49424093 + 26 0.49424093 + 27 0.50382255 + 28 0.73924574 + 29 0.84354141 + 30 0.84354141 + 31 0.84427430 + 32 0.86116409 + 33 0.86116409 + 34 0.93546938 + 35 0.93546938 + 36 0.95204609 + 37 0.95204609 + 38 1.04795050 + 39 1.14663921 + 40 1.18885740 + 41 1.18885740 + 42 1.29278516 + 43 1.29278516 + 44 1.34178008 + 45 1.34178008 + 46 1.37529809 + 47 1.37529809 + 48 1.44597768 + 49 1.63555562 + 50 1.78453485 + 51 1.81268912 + 52 1.81268912 + 53 2.09044659 + 54 2.51509337 + 55 2.51509337 + 56 2.63379510 + 57 2.63379510 + 58 2.81456728 + 59 3.01836658 + 60 3.01836658 + 61 3.05677302 + 62 3.05677302 + 63 3.06198033 + 64 3.06198033 + 65 3.15969416 + 66 3.15969416 + 67 3.26187014 + 68 3.35524894 + 69 3.46782109 + 70 3.90940992 + 71 3.90940992 + 72 4.27497470 + 73 4.40045864 + 74 4.40045864 + 75 4.52668510 + 76 4.52668510 + 77 4.85371646 + 78 5.23438281 + 79 5.77935588 + 80 5.95035885 + 81 5.95035885 + 82 6.71488869 + 83 8.79706853 + 84 9.57429700 + + Total CPU time for RHF = 0.830 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 12.227 seconds + + + ************************************************ + | One-shot G0W0 calculation | + ************************************************ + + + + + + *** Quasiparticle energies obtained by linearization *** + + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.508316 | 13.831985 | + | 2 | 0.508316 | 13.831985 | + | 3 | 0.575509 | 15.660391 | + | 4 | 0.575509 | 15.660391 | + | 5 | 0.584856 | 15.914732 | + | 6 | 0.587774 | 15.994148 | + | 7 | 0.587774 | 15.994148 | + | 8 | 0.600947 | 16.352601 | + | 9 | 0.629596 | 17.132180 | + | 10 | 0.629596 | 17.132180 | + | 11 | 0.657783 | 17.899180 | + | 12 | 0.659675 | 17.950667 | + | 13 | 0.659675 | 17.950667 | + | 14 | 0.716084 | 19.485638 | + | 15 | 0.721998 | 19.646560 | + | 16 | 0.721998 | 19.646560 | + | 17 | 0.728100 | 19.812609 | + | 18 | 0.734348 | 19.982634 | + | 19 | 0.734348 | 19.982634 | + | 20 | 0.736707 | 20.046809 | + | 21 | 0.791084 | 21.526496 | + | 22 | 0.810587 | 22.057209 | + | 23 | 0.810587 | 22.057209 | + | 24 | 0.827802 | 22.525641 | + | 25 | 0.849178 | 23.107306 | + | 26 | 0.849178 | 23.107306 | + | 27 | 0.851572 | 23.172444 | + | 28 | 0.851572 | 23.172444 | + | 29 | 0.865900 | 23.562326 | + | 30 | 0.865900 | 23.562326 | + | 31 | 0.905517 | 24.640370 | + | 32 | 0.905517 | 24.640370 | + ------------------------------------------------------------- + + ------------------------------------------------------------------------------- + One-shot G0W0 calculation + ------------------------------------------------------------------------------- + | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | + ------------------------------------------------------------------------------- + | 1 | -2853.161612 | 21.768753 | 0.819591 | -2835.320139 | + | 2 | -287.791002 | 2.151495 | 0.091996 | -287.593073 | + | 3 | -218.868085 | 9.307387 | 0.844496 | -211.008030 | + | 4 | -218.809026 | 9.490014 | 0.861319 | -210.635093 | + | 5 | -218.809026 | 9.490014 | 0.861319 | -210.635093 | + | 6 | -30.403540 | 3.196793 | 0.289756 | -29.477251 | + | 7 | -17.014553 | 0.149213 | 0.938310 | -16.874546 | + | 8 | -12.981275 | 0.211831 | 0.938582 | -12.782454 | + | 9 | -12.981275 | 0.211831 | 0.938582 | -12.782454 | + | 10 | 0.792223 | -0.149222 | 0.995051 | 0.643739 | + | 11 | 2.638340 | -0.148942 | 0.995092 | 2.490130 | + | 12 | 2.933457 | -0.132323 | 0.995181 | 2.801772 | + | 13 | 2.933457 | -0.132323 | 0.995181 | 2.801772 | + | 14 | 3.885659 | -0.570999 | 0.980487 | 3.325802 | + | 15 | 4.713136 | -0.364272 | 0.987354 | 4.353470 | + | 16 | 6.504363 | -0.418808 | 0.986278 | 6.091301 | + | 17 | 6.504363 | -0.418808 | 0.986278 | 6.091301 | + | 18 | 8.801893 | -0.674051 | 0.976816 | 8.143469 | + | 19 | 9.520538 | -0.592691 | 0.979874 | 8.939776 | + | 20 | 9.520538 | -0.592691 | 0.979874 | 8.939776 | + | 21 | 10.106465 | -0.442265 | 0.985092 | 9.670793 | + | 22 | 11.736778 | -0.667064 | 0.978328 | 11.084170 | + | 23 | 11.736778 | -0.667064 | 0.978328 | 11.084170 | + | 24 | 13.398181 | -0.814780 | 0.970677 | 12.607294 | + | 25 | 13.448981 | -0.718984 | 0.973731 | 12.748883 | + | 26 | 13.448981 | -0.718984 | 0.973731 | 12.748883 | + | 27 | 13.709710 | -0.785303 | 0.975625 | 12.943549 | + | 28 | 20.115901 | -0.922989 | 0.690653 | 19.478435 | + | 29 | 22.953931 | -1.042116 | 0.385222 | 22.552484 | + | 30 | 22.953931 | -1.042116 | 0.385222 | 22.552484 | + | 31 | 22.973874 | -1.334292 | 0.787670 | 21.922892 | + | 32 | 23.433468 | -1.200345 | 0.662137 | 22.638676 | + | 33 | 23.433468 | -1.200345 | 0.662137 | 22.638676 | + | 34 | 25.455418 | -2.507294 | 0.446891 | 24.334930 | + | 35 | 25.455418 | -2.507294 | 0.446891 | 24.334930 | + | 36 | 25.906494 | -1.744734 | 0.737970 | 24.618932 | + | 37 | 25.906494 | -1.744734 | 0.737970 | 24.618932 | + | 38 | 28.516186 | -1.508881 | 0.708383 | 27.447320 | + | 39 | 31.201642 | -3.444119 | 0.100798 | 30.854481 | + | 40 | 32.350458 | -2.651180 | 0.391296 | 31.313061 | + | 41 | 32.350458 | -2.651180 | 0.391296 | 31.313061 | + | 42 | 35.178476 | -1.927497 | 0.136075 | 34.916193 | + | 43 | 35.178476 | -1.927497 | 0.136075 | 34.916193 | + | 44 | 36.511696 | -2.361298 | 0.293384 | 35.818929 | + | 45 | 36.511696 | -2.361298 | 0.293384 | 35.818929 | + | 46 | 37.423767 | -1.514777 | 0.311702 | 36.951608 | + | 47 | 37.423767 | -1.514777 | 0.311702 | 36.951608 | + | 48 | 39.347057 | -2.249930 | 0.443413 | 38.349408 | + | 49 | 44.505735 | -1.680967 | 0.477980 | 43.702267 | + | 50 | 48.559667 | -3.379771 | 0.199610 | 47.885030 | + | 51 | 49.325783 | -2.770433 | 0.287454 | 48.529413 | + | 52 | 49.325783 | -2.770433 | 0.287454 | 48.529413 | + | 53 | 56.883949 | -2.486583 | 0.077649 | 56.690868 | + | 54 | 68.439177 | -2.805931 | 0.218826 | 67.825165 | + | 55 | 68.439177 | -2.805931 | 0.218826 | 67.825165 | + | 56 | 71.669215 | -4.184361 | 0.068696 | 71.381765 | + | 57 | 71.669215 | -4.184361 | 0.068696 | 71.381765 | + | 58 | 76.588277 | -3.201577 | 0.075779 | 76.345664 | + | 59 | 82.133938 | -1.253510 | 0.189754 | 81.896079 | + | 60 | 82.133938 | -1.253510 | 0.189754 | 81.896079 | + | 61 | 83.179030 | -0.941487 | 0.181978 | 83.007701 | + | 62 | 83.179030 | -0.941487 | 0.181978 | 83.007701 | + | 63 | 83.320729 | -2.015771 | 0.108855 | 83.101302 | + | 64 | 83.320729 | -2.015771 | 0.108855 | 83.101302 | + | 65 | 85.979657 | -8.888985 | 0.050254 | 85.532953 | + | 66 | 85.979657 | -8.888985 | 0.050254 | 85.532953 | + | 67 | 88.760008 | -2.207776 | 0.234404 | 88.242496 | + | 68 | 91.300974 | -1.914174 | 0.098788 | 91.111877 | + | 69 | 94.364218 | -1.753711 | 0.275737 | 93.880656 | + | 70 | 106.380462 | -1.739380 | 0.176228 | 106.073935 | + | 71 | 106.380462 | -1.739380 | 0.176228 | 106.073935 | + | 72 | 116.327987 | -2.121950 | 0.200666 | 115.902184 | + | 73 | 119.742579 | -1.801196 | 0.379531 | 119.058969 | + | 74 | 119.742579 | -1.801196 | 0.379531 | 119.058969 | + | 75 | 123.177376 | -3.404619 | 0.134495 | 122.719470 | + | 76 | 123.177376 | -3.404619 | 0.134495 | 122.719470 | + | 77 | 132.076352 | -3.669294 | 0.080005 | 131.782790 | + | 78 | 142.434811 | -2.206505 | 0.233130 | 141.920409 | + | 79 | 157.264284 | -0.462233 | 0.243193 | 157.151872 | + | 80 | 161.917512 | -2.767534 | 0.083189 | 161.687283 | + | 81 | 161.917512 | -2.767534 | 0.083189 | 161.687283 | + | 82 | 182.721428 | -1.476179 | 0.109428 | 182.559893 | + | 83 | 239.380428 | 0.074698 | 0.671127 | 239.430559 | + | 84 | 260.529892 | -2.452041 | 0.471638 | 259.373416 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -12.782454 + G0W0 LUMO energy (eV): 0.643739 + G0W0 HOMO-LUMO gap (eV): 13.426194 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.3156856341 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.3156856341 + Tr@RPA@G0W0 total energy = -460.4236436749 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.304889 | 8.296449 | + | 2 | 0.304889 | 8.296449 | + | 3 | 0.369394 | 10.051722 | + | 4 | 0.369394 | 10.051722 | + | 5 | 0.390114 | 10.615534 | + | 6 | 0.390114 | 10.615534 | + | 7 | 0.398192 | 10.835350 | + | 8 | 0.398192 | 10.835350 | + | 9 | 0.399723 | 10.877022 | + | 10 | 0.412636 | 11.228404 | + | 11 | 0.444228 | 12.088056 | + | 12 | 0.444228 | 12.088056 | + | 13 | 0.457987 | 12.462457 | + | 14 | 0.458532 | 12.477282 | + | 15 | 0.458532 | 12.477282 | + | 16 | 0.459395 | 12.500779 | + | 17 | 0.484046 | 13.171563 | + | 18 | 0.523786 | 14.252938 | + | 19 | 0.523786 | 14.252938 | + | 20 | 0.544304 | 14.811269 | + | 21 | 0.544304 | 14.811269 | + | 22 | 0.544999 | 14.830182 | + | 23 | 0.552070 | 15.022585 | + | 24 | 0.552070 | 15.022585 | + | 25 | 0.560130 | 15.241914 | + | 26 | 0.572687 | 15.583609 | + | 27 | 0.572687 | 15.583609 | + | 28 | 0.592926 | 16.134326 | + | 29 | 0.620924 | 16.896213 | + | 30 | 0.620924 | 16.896213 | + | 31 | 0.632019 | 17.198126 | + | 32 | 0.632019 | 17.198126 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 8.296449 eV + -------------------------------- + 8 -> 10 = 0.522990 + 8 -> 14 = -0.448719 + 8 -> 18 = 0.126351 + + -------------------------------- + Excitation n. 2: 8.296449 eV + -------------------------------- + 9 -> 10 = 0.522990 + 9 -> 14 = -0.448719 + 9 -> 18 = 0.126351 + + -------------------------------- + Excitation n. 3: 10.051722 eV + -------------------------------- + 8 -> 10 = 0.390680 + 8 -> 14 = 0.342445 + 8 -> 15 = -0.433261 + 8 -> 18 = -0.183250 + + -------------------------------- + Excitation n. 4: 10.051722 eV + -------------------------------- + 9 -> 10 = -0.390680 + 9 -> 14 = -0.342445 + 9 -> 15 = 0.433261 + 9 -> 18 = 0.183250 + + -------------------------------- + Excitation n. 5: 10.615534 eV + -------------------------------- + 8 -> 11 = -0.691862 + 8 -> 21 = 0.105242 + + -------------------------------- + Excitation n. 6: 10.615534 eV + -------------------------------- + 9 -> 11 = 0.691862 + 9 -> 21 = -0.105242 + + -------------------------------- + Excitation n. 7: 10.835350 eV + -------------------------------- + 8 -> 12 = -0.487550 + 9 -> 13 = 0.487550 + + -------------------------------- + Excitation n. 8: 10.835350 eV + -------------------------------- + 8 -> 13 = 0.487550 + 9 -> 12 = 0.487550 + + -------------------------------- + Excitation n. 9: 10.877022 eV + -------------------------------- + 8 -> 13 = 0.488665 + 9 -> 12 = -0.488665 + + -------------------------------- + Excitation n. 10: 11.228404 eV + -------------------------------- + 7 -> 10 = -0.099470 + 7 -> 14 = 0.104713 + 8 -> 12 = 0.483106 + 9 -> 13 = 0.483106 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 13.426194 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 8.296449 8.190324 -0.106125 1.009230 + 2 8.296449 8.190324 -0.106125 1.009230 + 3 10.051722 9.950185 -0.101537 1.008357 + 4 10.051722 9.950185 -0.101537 1.008357 + 5 10.615534 10.586069 -0.029465 1.003459 + 6 10.615534 10.586069 -0.029465 1.003459 + 7 10.835350 10.804371 -0.030979 1.003552 + 8 10.835350 10.804371 -0.030979 1.003552 + 9 10.877022 10.848637 -0.028386 1.003106 + 10 11.228404 11.200323 -0.028081 1.003854 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.281927 | 7.671633 | + | 2 | 0.281927 | 7.671633 | + | 3 | 0.348975 | 9.496088 | + | 4 | 0.348975 | 9.496088 | + | 5 | 0.381050 | 10.368897 | + | 6 | 0.386176 | 10.508386 | + | 7 | 0.386176 | 10.508386 | + | 8 | 0.390562 | 10.627739 | + | 9 | 0.390941 | 10.638057 | + | 10 | 0.390941 | 10.638057 | + | 11 | 0.399723 | 10.877022 | + | 12 | 0.429004 | 11.673799 | + | 13 | 0.434315 | 11.818311 | + | 14 | 0.434315 | 11.818311 | + | 15 | 0.442050 | 12.028781 | + | 16 | 0.442050 | 12.028781 | + | 17 | 0.457987 | 12.462457 | + | 18 | 0.489007 | 13.306557 | + | 19 | 0.489007 | 13.306557 | + | 20 | 0.491483 | 13.373943 | + | 21 | 0.491483 | 13.373943 | + | 22 | 0.491848 | 13.383878 | + | 23 | 0.530902 | 14.446566 | + | 24 | 0.543964 | 14.802026 | + | 25 | 0.543964 | 14.802026 | + | 26 | 0.547550 | 14.899588 | + | 27 | 0.547550 | 14.899588 | + | 28 | 0.582832 | 15.859653 | + | 29 | 0.582832 | 15.859653 | + | 30 | 0.585130 | 15.922212 | + | 31 | 0.604813 | 16.457790 | + | 32 | 0.616850 | 16.785356 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 7.671633 eV + -------------------------------- + 8 -> 10 = -0.111255 + 8 -> 14 = 0.126063 + 9 -> 10 = 0.424857 + 9 -> 14 = -0.481406 + 9 -> 15 = 0.110581 + 9 -> 18 = 0.184729 + + -------------------------------- + Excitation n. 2: 7.671633 eV + -------------------------------- + 8 -> 10 = -0.424857 + 8 -> 14 = 0.481406 + 8 -> 15 = -0.110581 + 8 -> 18 = -0.184729 + 9 -> 10 = -0.111255 + 9 -> 14 = 0.126063 + + -------------------------------- + Excitation n. 3: 9.496088 eV + -------------------------------- + 9 -> 10 = -0.436933 + 9 -> 14 = -0.206616 + 9 -> 15 = 0.456281 + 9 -> 18 = 0.189276 + 9 -> 27 = -0.086120 + + -------------------------------- + Excitation n. 4: 9.496088 eV + -------------------------------- + 8 -> 10 = 0.436933 + 8 -> 14 = 0.206616 + 8 -> 15 = -0.456281 + 8 -> 18 = -0.189276 + 8 -> 27 = 0.086120 + + -------------------------------- + Excitation n. 5: 10.368897 eV + -------------------------------- + 7 -> 14 = -0.103179 + 8 -> 12 = 0.466746 + 8 -> 17 = -0.103062 + 8 -> 26 = -0.095698 + 9 -> 13 = 0.466746 + 9 -> 16 = -0.103062 + 9 -> 25 = 0.095698 + + -------------------------------- + Excitation n. 6: 10.508386 eV + -------------------------------- + 8 -> 10 = 0.074608 + 8 -> 11 = -0.632998 + 8 -> 21 = 0.108273 + 9 -> 11 = -0.262078 + + -------------------------------- + Excitation n. 7: 10.508386 eV + -------------------------------- + 8 -> 11 = 0.262078 + 9 -> 10 = 0.074608 + 9 -> 11 = -0.632998 + 9 -> 21 = 0.108273 + + -------------------------------- + Excitation n. 8: 10.627739 eV + -------------------------------- + 7 -> 10 = 0.329365 + 7 -> 14 = -0.503998 + 7 -> 15 = 0.180892 + 7 -> 18 = 0.223869 + 7 -> 24 = 0.089642 + 8 -> 12 = -0.111751 + 8 -> 17 = -0.078521 + 9 -> 13 = -0.111751 + 9 -> 16 = -0.078521 + + -------------------------------- + Excitation n. 9: 10.638057 eV + -------------------------------- + 8 -> 12 = 0.400109 + 8 -> 13 = -0.275210 + 9 -> 12 = -0.275210 + 9 -> 13 = -0.400109 + + -------------------------------- + Excitation n. 10: 10.638057 eV + -------------------------------- + 8 -> 12 = -0.275210 + 8 -> 13 = -0.400109 + 9 -> 12 = -0.400109 + 9 -> 13 = 0.275210 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 13.426194 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 7.671633 7.477314 -0.194319 1.012851 + 2 7.671633 7.477314 -0.194319 1.012851 + 3 9.496088 9.375682 -0.120406 1.007998 + 4 9.496088 9.375682 -0.120406 1.007998 + 5 10.368897 10.287939 -0.080958 1.006169 + 6 10.508386 10.470978 -0.037408 1.003654 + 7 10.508386 10.470978 -0.037408 1.003654 + 8 10.627739 10.302286 -0.325454 1.018946 + 9 10.638057 10.590716 -0.047341 1.004114 + 10 10.638057 10.590716 -0.047341 1.004114 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@G0W0 correlation energy (singlet) = -0.2469452106 + Tr@BSE@G0W0 correlation energy (triplet) = -0.0632082249 + Tr@BSE@G0W0 correlation energy = -0.3101534354 + Tr@BSE@G0W0 total energy = -460.4181114763 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 108.967 seconds + + Total CPU time for QuAcK = 124.604 seconds + diff --git a/Data/HNO_aVTZ.out b/Data/HNO_aVTZ.out index 7b480de..66b2894 100644 --- a/Data/HNO_aVTZ.out +++ b/Data/HNO_aVTZ.out @@ -360,7 +360,7 @@ Nuclear repulsion : ----------------------------------------------------------------------- -703 significant shell pairs computed in 0.369821 seconds +703 significant shell pairs computed in 0.331046 seconds 1 2 3 @@ -397,10 +397,10 @@ Nuclear repulsion : 109 115 125 -Computed ERIs in 52.812388 seconds +Computed ERIs in 43.881210 seconds Scaling integrals by 1.0000000000000000 - Total CPU time for reading integrals = 35.307 seconds + Total CPU time for reading integrals = 31.243 seconds ************************************************ @@ -416,9 +416,9 @@ Computed ERIs in 52.812388 seconds | 1 | -87.8094118130 | 1.924078 | 0.042513 | | 2 | -153.3593830788 | 1.835648 | 0.137903 | | 3 | -130.4224193502 | 0.399140 | 0.412960 | - | 4 | -129.7549092230 | 0.193621 | 0.443771 | + | 4 | -129.7549092231 | 0.193621 | 0.443771 | | 5 | -129.8070615119 | 0.036883 | 0.456776 | - | 6 | -129.8107548817 | 0.015327 | 0.458085 | + | 6 | -129.8107548818 | 0.015327 | 0.458085 | | 7 | -129.8439180690 | 0.005692 | 0.460267 | | 8 | -129.8336387034 | 0.002152 | 0.459395 | | 9 | -129.8416996226 | 0.000625 | 0.459847 | @@ -457,166 +457,166 @@ Computed ERIs in 52.812388 seconds MO coefficients --------------------------------------- 1 2 3 4 5 - 1 0.00035462 -0.00146073 0.13193165 -0.48119383 0.43073681 - 2 0.00008883 -0.00012711 0.01819327 -0.12306718 0.13030738 - 3 -0.00037045 -0.00634592 0.00472391 -0.01383558 0.04214270 - 4 -0.00010464 -0.00075011 -0.00188152 0.00317482 0.00035302 - 5 -0.00001459 0.00008676 -0.00230814 0.01214841 -0.00860674 + 1 -0.00035462 -0.00146073 -0.13193165 0.48119383 0.43073681 + 2 -0.00008883 -0.00012711 -0.01819327 0.12306718 0.13030738 + 3 0.00037045 -0.00634592 -0.00472391 0.01383558 0.04214270 + 4 0.00010464 -0.00075011 0.00188152 -0.00317482 0.00035302 + 5 0.00001459 0.00008676 0.00230814 -0.01214841 -0.00860674 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 7 0.00002247 -0.00011966 0.00347383 -0.00754800 0.00620729 - 8 -0.00042598 -0.00129357 0.00778754 0.01095835 -0.01156872 + 7 -0.00002247 -0.00011966 -0.00347383 0.00754800 0.00620729 + 8 0.00042598 -0.00129357 -0.00778754 -0.01095835 -0.01156872 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 10 0.00022640 0.00083027 -0.00079132 -0.00498203 -0.00137792 - 11 0.00002437 0.00099376 0.00095362 -0.00139025 -0.00026378 + 10 -0.00022640 0.00083027 0.00079132 0.00498203 -0.00137792 + 11 -0.00002437 0.00099376 -0.00095362 0.00139025 -0.00026378 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 13 0.00028654 -0.00127685 -0.00261344 0.00245833 -0.00282920 - 14 0.00006834 0.00030216 -0.00082420 -0.00366841 0.00329483 + 13 -0.00028654 -0.00127685 0.00261344 -0.00245833 -0.00282920 + 14 -0.00006834 0.00030216 0.00082420 0.00366841 0.00329483 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 16 -0.00001468 -0.00022498 0.00012552 0.00320001 -0.00286395 - 17 0.00004521 -0.00004140 0.00103770 0.00032322 -0.00080571 + 16 0.00001468 -0.00022498 -0.00012552 -0.00320001 -0.00286395 + 17 -0.00004521 -0.00004140 -0.00103770 -0.00032322 -0.00080571 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 19 -0.00005370 -0.00007075 0.00163975 -0.00128285 0.00028474 - 20 0.00001628 -0.00014869 -0.00044185 -0.00034632 0.00075533 + 19 0.00005370 -0.00007075 -0.00163975 0.00128285 0.00028474 + 20 -0.00001628 -0.00014869 0.00044185 0.00034632 0.00075533 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 22 -0.00017768 -0.00050502 0.00272313 -0.00115875 0.00306832 - 23 -0.00022231 -0.00081534 0.00587972 -0.00204660 -0.00031419 + 22 0.00017768 -0.00050502 -0.00272313 0.00115875 0.00306832 + 23 0.00022231 -0.00081534 -0.00587972 0.00204660 -0.00031419 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 25 0.00012672 -0.00038525 0.00157074 -0.00044598 -0.00357002 - 26 0.00094999 -0.99601841 -0.01455143 0.00429845 0.00153889 - 27 0.00315065 0.01410705 0.50044277 -0.66229591 -0.15752651 - 28 -0.00042729 -0.04718871 0.07238537 -0.10080680 -0.02594587 - 29 0.01872212 0.02061337 0.01913575 -0.24679501 0.02854197 - 30 0.00656245 0.00606760 0.00601285 -0.04244463 -0.02951239 - 31 0.00008722 -0.01051179 0.10320589 -0.12208656 0.38750212 + 25 -0.00012672 -0.00038525 -0.00157074 0.00044598 -0.00357002 + 26 -0.00094999 -0.99601841 0.01455143 -0.00429845 0.00153889 + 27 -0.00315065 0.01410705 -0.50044277 0.66229591 -0.15752651 + 28 0.00042729 -0.04718871 -0.07238537 0.10080680 -0.02594587 + 29 -0.01872212 0.02061337 -0.01913575 0.24679501 0.02854197 + 30 -0.00656245 0.00606760 -0.00601285 0.04244463 -0.02951239 + 31 -0.00008722 -0.01051179 -0.10320589 0.12208656 0.38750212 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 33 -0.00024455 -0.00613994 0.23430682 0.26049788 -0.42771808 - 34 0.00046116 0.00699381 0.05101980 -0.05873186 0.16625769 + 33 0.00024455 -0.00613994 -0.23430682 -0.26049788 -0.42771808 + 34 -0.00046116 0.00699381 -0.05101980 0.05873186 0.16625769 35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 36 0.00340896 0.00644520 0.08090947 0.10726804 -0.16789947 - 37 0.00353573 0.01125532 -0.03061814 -0.01343009 0.07932827 + 36 -0.00340896 0.00644520 -0.08090947 -0.10726804 -0.16789947 + 37 -0.00353573 0.01125532 0.03061814 0.01343009 0.07932827 38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 39 0.00783172 0.00113597 -0.03571818 0.02455143 -0.00929577 - 40 0.00062400 0.00060417 -0.00177524 -0.00182371 -0.00124282 + 39 -0.00783172 0.00113597 0.03571818 -0.02455143 -0.00929577 + 40 -0.00062400 0.00060417 0.00177524 0.00182371 -0.00124282 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 42 0.00136762 0.00011946 -0.00141346 -0.00422500 -0.00437515 - 43 -0.00027978 -0.00269789 -0.00149784 -0.00798343 0.01082760 + 42 -0.00136762 0.00011946 0.00141346 0.00422500 -0.00437515 + 43 0.00027978 -0.00269789 0.00149784 0.00798343 0.01082760 44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 45 0.00016836 -0.00008224 0.00683463 0.00656080 -0.00476546 - 46 -0.00030134 -0.00220047 -0.00600233 0.00105654 -0.00094965 + 45 -0.00016836 -0.00008224 -0.00683463 -0.00656080 -0.00476546 + 46 0.00030134 -0.00220047 0.00600233 -0.00105654 -0.00094965 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 48 0.00016727 -0.00283228 0.01469898 0.00189426 -0.01283048 - 49 -0.00083665 -0.00783823 -0.00667824 -0.01264364 0.02614384 + 48 -0.00016727 -0.00283228 -0.01469898 -0.00189426 -0.01283048 + 49 0.00083665 -0.00783823 0.00667824 0.01264364 0.02614384 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 51 0.00089395 0.00140440 0.00934639 0.01583004 -0.00846989 - 52 -0.00084885 -0.00769815 -0.01414591 0.00602401 -0.00321596 + 51 -0.00089395 0.00140440 -0.00934639 -0.01583004 -0.00846989 + 52 0.00084885 -0.00769815 0.01414591 -0.00602401 -0.00321596 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 54 0.00086116 -0.00646343 0.02049098 0.00952724 -0.01618121 - 55 -0.00023164 0.00008602 -0.01532201 0.00557113 0.00558908 + 54 -0.00086116 -0.00646343 -0.02049098 -0.00952724 -0.01618121 + 55 0.00023164 0.00008602 0.01532201 -0.00557113 0.00558908 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 57 0.00071224 0.00007613 -0.00133549 0.00147777 -0.00165358 - 58 -0.00080218 -0.00192211 -0.00594110 0.00973901 -0.00188023 + 57 -0.00071224 0.00007613 0.00133549 -0.00147777 -0.00165358 + 58 0.00080218 -0.00192211 0.00594110 -0.00973901 -0.00188023 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 60 0.00163073 -0.00037175 -0.02537922 0.01054013 0.01145600 - 61 -0.00009308 -0.00356977 0.00157659 -0.00202164 0.00866848 + 60 -0.00163073 -0.00037175 0.02537922 -0.01054013 0.01145600 + 61 0.00009308 -0.00356977 -0.00157659 0.00202164 0.00866848 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 63 -0.00016867 -0.00068729 -0.00070501 0.00326171 -0.00019562 - 64 -0.00002813 -0.00153244 0.00001225 0.00002220 0.00380726 + 63 0.00016867 -0.00068729 0.00070501 -0.00326171 -0.00019562 + 64 0.00002813 -0.00153244 -0.00001225 -0.00002220 0.00380726 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 66 0.00017772 -0.00164569 0.00747333 -0.00304636 0.00511246 + 66 -0.00017772 -0.00164569 -0.00747333 0.00304636 0.00511246 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 68 -0.00027484 -0.00099306 0.00087979 0.00233674 -0.00188378 + 68 0.00027484 -0.00099306 -0.00087979 -0.00233674 -0.00188378 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 70 -0.00005476 -0.00212822 0.01352605 0.00530633 -0.01446842 - 71 -0.00012679 -0.00493578 0.00595905 -0.00362965 0.01955039 + 70 0.00005476 -0.00212822 -0.01352605 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-3.69703463 90 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 91 1.37757247 -6.01639949 12.42616085 6.16489125 14.07558203 - 92 5.48896654 5.02783670 4.49072484 2.17592669 1.72767196 + 91 -1.37757247 6.01639949 12.42616085 6.16489125 -14.07558203 + 92 -5.48896654 -5.02783670 4.49072484 2.17592669 -1.72767196 93 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 94 5.74673268 -5.75053458 18.08749350 9.07829308 4.23956972 - 95 -0.06545478 -0.45556510 -0.10419733 -0.22243733 0.13792829 + 94 -5.74673268 5.75053458 18.08749351 9.07829308 -4.23956972 + 95 0.06545478 0.45556510 -0.10419733 -0.22243733 -0.13792829 96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 97 0.71758920 0.03564481 0.00641014 -0.70125179 0.31184491 - 98 -1.66352140 0.90615710 2.13043697 -2.89183152 0.13588609 + 97 -0.71758920 -0.03564481 0.00641014 -0.70125179 -0.31184491 + 98 1.66352140 -0.90615710 2.13043697 -2.89183152 -0.13588609 99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 100 0.08870259 0.00007902 -0.04678410 -0.02724399 0.15569140 - 101 -1.73607289 0.95379710 2.15234243 -2.87328782 0.12724217 + 100 -0.08870259 -0.00007902 -0.04678410 -0.02724399 -0.15569140 + 101 1.73607289 -0.95379710 2.15234243 -2.87328782 -0.12724217 102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 103 -1.43010065 0.74759450 2.00124042 -2.95989864 0.59448754 - 104 -2.21547145 1.15338987 1.16370345 -5.13004945 -0.51134729 + 103 1.43010065 -0.74759450 2.00124042 -2.95989864 -0.59448754 + 104 2.21547145 -1.15338987 1.16370345 -5.13004945 0.51134729 105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 106 0.12698450 -0.51616899 0.28677708 0.23936068 -2.17178586 - 107 -2.03611551 1.15989192 1.00293925 -5.25467533 0.00232254 + 106 -0.12698450 0.51616899 0.28677708 0.23936068 2.17178586 + 107 2.03611551 -1.15989192 1.00293925 -5.25467533 -0.00232254 108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 109 -1.44311766 0.90746057 1.73834693 -4.62586361 -6.31299784 - 110 -0.53749871 -0.14530854 -4.04254810 -4.94503642 0.15226697 + 109 1.44311766 -0.90746057 1.73834693 -4.62586361 6.31299784 + 110 0.53749871 0.14530854 -4.04254810 -4.94503642 -0.15226697 111 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 112 -1.38315548 -0.50889811 -0.54575188 -0.14002466 -0.85696461 - 113 0.11443856 0.10423937 -3.87658190 -4.92005639 0.19527086 + 112 1.38315548 0.50889811 -0.54575188 -0.14002466 0.85696461 + 113 -0.11443856 -0.10423937 -3.87658190 -4.92005639 -0.19527086 114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 115 -1.97551853 2.02273396 -6.65371432 -5.98519181 -1.81719590 - 116 -4.59242288 -6.68660407 -2.05196958 -1.00086974 -1.08940637 + 115 1.97551853 -2.02273396 -6.65371432 -5.98519181 1.81719590 + 116 4.59242288 6.68660407 -2.05196958 -1.00086974 1.08940637 117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 118 -0.83695594 1.68008255 -2.96801909 -1.48238198 -1.80240791 - 119 -2.04272637 -3.01583210 -0.91595299 -0.44778499 -0.51248573 + 118 0.83695594 -1.68008255 -2.96801909 -1.48238198 1.80240791 + 119 2.04272637 3.01583210 -0.91595299 -0.44778499 0.51248573 120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 121 -2.22701492 -2.86348898 -0.93767251 -0.49528067 -0.06746311 + 121 2.22701492 2.86348898 -0.93767251 -0.49528067 0.06746311 122 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 123 -0.78633074 1.64327054 -2.94642879 -1.46358493 -1.97977011 + 123 0.78633074 -1.64327054 -2.94642879 -1.46358493 1.97977011 124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 125 -2.23626708 3.96928909 -6.66372505 -3.40912404 -3.28156681 - 126 -3.25939343 -4.02261740 -1.82158997 -0.93528161 -0.16158160 + 125 2.23626708 -3.96928909 -6.66372505 -3.40912404 3.28156681 + 126 3.25939343 4.02261740 -1.82158997 -0.93528161 0.16158160 127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 128 -0.88360216 1.58147559 -2.94049529 -1.55276136 0.11618168 - 129 -1.53762479 -1.73584476 -0.78513552 -0.39212002 -0.08957543 + 128 0.88360216 -1.58147559 -2.94049529 -1.55276136 -0.11618168 + 129 1.53762480 1.73584476 -0.78513552 -0.39212002 0.08957543 130 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 131 -0.91775134 -1.61494024 -1.04541194 -0.60969916 1.01507654 + 131 0.91775134 1.61494024 -1.04541194 -0.60969916 -1.01507654 132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 133 -1.30049282 1.57421193 -2.82346393 -1.45022430 -0.10227697 + 133 1.30049282 -1.57421193 -2.82346393 -1.45022430 0.10227697 134 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 135 -1.54599470 2.45117356 -6.69544382 -3.63398759 2.11289479 + 135 1.54599470 -2.45117356 -6.69544382 -3.63398759 -2.11289479 --------------------------------------- MO energies @@ -4269,12 +4269,12 @@ Computed ERIs in 52.812388 seconds 134 17.88139896 135 21.86117510 - Total CPU time for RHF = 10.398 seconds + Total CPU time for RHF = 8.512 seconds AO to MO transformation... Please be patient - Total CPU time for AO to MO transformation = 182.392 seconds + Total CPU time for AO to MO transformation = 156.088 seconds ************************************************ @@ -4283,8 +4283,50 @@ Computed ERIs in 52.812388 seconds + + *** Quasiparticle energies obtained by linearization *** + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.461404 | 12.555429 | + | 2 | 0.516705 | 14.060268 | + | 3 | 0.523841 | 14.254453 | + | 4 | 0.543875 | 14.799582 | + | 5 | 0.563597 | 15.336254 | + | 6 | 0.587168 | 15.977661 | + | 7 | 0.605849 | 16.485983 | + | 8 | 0.624493 | 16.993333 | + | 9 | 0.630444 | 17.155266 | + | 10 | 0.641661 | 17.460484 | + | 11 | 0.658945 | 17.930811 | + | 12 | 0.687776 | 18.715350 | + | 13 | 0.693630 | 18.874624 | + | 14 | 0.695152 | 18.916056 | + | 15 | 0.704085 | 19.159133 | + | 16 | 0.710052 | 19.321489 | + | 17 | 0.734304 | 19.981441 | + | 18 | 0.748611 | 20.370754 | + | 19 | 0.754249 | 20.524163 | + | 20 | 0.757974 | 20.625519 | + | 21 | 0.762734 | 20.755045 | + | 22 | 0.768910 | 20.923120 | + | 23 | 0.769460 | 20.938069 | + | 24 | 0.776582 | 21.131883 | + | 25 | 0.778414 | 21.181718 | + | 26 | 0.789327 | 21.478672 | + | 27 | 0.800150 | 21.773188 | + | 28 | 0.810286 | 22.049001 | + | 29 | 0.816438 | 22.216416 | + | 30 | 0.821807 | 22.362519 | + | 31 | 0.831065 | 22.614431 | + | 32 | 0.839117 | 22.833537 | + ------------------------------------------------------------- + ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- @@ -4483,15 +4525,15 @@ Computed ERIs in 52.812388 seconds -------------------------------- Excitation n. 1: 2.460656 eV -------------------------------- - 8 -> 10 = 0.669492 - 8 -> 13 = -0.196811 + 8 -> 10 = -0.669492 + 8 -> 13 = 0.196811 8 -> 17 = 0.130712 - 8 <- 10 = -0.082780 + 8 <- 10 = 0.082780 -------------------------------- Excitation n. 2: 7.049823 eV -------------------------------- - 8 -> 9 = -0.609575 + 8 -> 9 = 0.609575 8 -> 11 = -0.072930 8 -> 12 = 0.086763 8 -> 14 = -0.319202 @@ -4501,15 +4543,15 @@ Computed ERIs in 52.812388 seconds -------------------------------- 6 -> 10 = 0.659899 6 -> 13 = -0.196622 - 6 -> 17 = 0.130181 + 6 -> 17 = -0.130181 -------------------------------- Excitation n. 4: 8.558160 eV -------------------------------- - 8 -> 11 = -0.667353 - 8 -> 12 = -0.084265 - 8 -> 20 = 0.165816 - 8 -> 21 = 0.073506 + 8 -> 11 = 0.667353 + 8 -> 12 = 0.084265 + 8 -> 20 = -0.165816 + 8 -> 21 = -0.073506 -------------------------------- Excitation n. 5: 8.721583 eV @@ -4522,50 +4564,50 @@ Computed ERIs in 52.812388 seconds Excitation n. 6: 9.013892 eV -------------------------------- 7 -> 10 = 0.103015 - 8 -> 9 = -0.073547 + 8 -> 9 = 0.073547 8 -> 12 = -0.661573 8 -> 14 = -0.081350 8 -> 16 = 0.110849 - 8 -> 18 = -0.083467 + 8 -> 18 = 0.083467 8 -> 22 = -0.087492 -------------------------------- Excitation n. 7: 9.987668 eV -------------------------------- 7 -> 10 = 0.163285 - 8 -> 9 = 0.322364 + 8 -> 9 = -0.322364 8 -> 14 = -0.516679 8 -> 15 = 0.243813 - 8 -> 18 = 0.117397 + 8 -> 18 = -0.117397 8 -> 22 = 0.088511 8 -> 24 = -0.102904 -------------------------------- Excitation n. 8: 10.328933 eV -------------------------------- - 5 -> 10 = -0.658076 - 5 -> 13 = 0.196559 + 5 -> 10 = 0.658076 + 5 -> 13 = -0.196559 5 -> 17 = -0.132783 -------------------------------- Excitation n. 9: 10.406494 eV -------------------------------- - 7 -> 10 = -0.622888 - 7 -> 13 = 0.134703 - 8 -> 12 = -0.117080 - 8 -> 14 = -0.157638 - 8 -> 15 = 0.084221 - 8 -> 16 = -0.145660 - 7 <- 10 = 0.079894 + 7 -> 10 = 0.622888 + 7 -> 13 = -0.134703 + 8 -> 12 = 0.117080 + 8 -> 14 = 0.157638 + 8 -> 15 = -0.084221 + 8 -> 16 = 0.145660 + 7 <- 10 = -0.079894 -------------------------------- Excitation n. 10: 10.761347 eV -------------------------------- 8 -> 9 = -0.099899 - 8 -> 11 = 0.077169 - 8 -> 14 = 0.247723 - 8 -> 15 = 0.631946 - 8 -> 20 = 0.081258 + 8 -> 11 = -0.077169 + 8 -> 14 = -0.247723 + 8 -> 15 = -0.631946 + 8 -> 20 = -0.081258 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies @@ -4592,133 +4634,132 @@ Computed ERIs in 52.812388 seconds ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- - | 1 | 0.112202 | 3.053161 | - | 2 | 0.245969 | 6.693149 | - | 3 | 0.276878 | 7.534232 | - | 4 | 0.310785 | 8.456887 | - | 5 | 0.313807 | 8.539118 | - | 6 | 0.324406 | 8.827527 | - | 7 | 0.332115 | 9.037298 | - | 8 | 0.356609 | 9.703817 | - | 9 | 0.396324 | 10.784519 | - | 10 | 0.400720 | 10.904140 | - | 11 | 0.402590 | 10.955033 | - | 12 | 0.412476 | 11.224047 | - | 13 | 0.419879 | 11.425500 | - | 14 | 0.430836 | 11.723658 | - | 15 | 0.452765 | 12.320354 | - | 16 | 0.468012 | 12.735265 | - | 17 | 0.479361 | 13.044086 | - | 18 | 0.515967 | 14.040179 | - | 19 | 0.516045 | 14.042289 | - | 20 | 0.521241 | 14.183697 | - | 21 | 0.530375 | 14.432249 | - | 22 | 0.530975 | 14.448568 | - | 23 | 0.536159 | 14.589636 | - | 24 | 0.536573 | 14.600896 | - | 25 | 0.539935 | 14.692380 | - | 26 | 0.544812 | 14.825092 | - | 27 | 0.563578 | 15.335749 | - | 28 | 0.571368 | 15.547725 | - | 29 | 0.578456 | 15.740586 | - | 30 | 0.596093 | 16.220525 | - | 31 | 0.596270 | 16.225328 | - | 32 | 0.601479 | 16.367083 | + | 1 | 0.046701 | 1.270785 | + | 2 | 0.204074 | 5.553124 | + | 3 | 0.242340 | 6.594408 | + | 4 | 0.251340 | 6.839319 | + | 5 | 0.306645 | 8.344241 | + | 6 | 0.317220 | 8.631985 | + | 7 | 0.317699 | 8.645017 | + | 8 | 0.338347 | 9.206893 | + | 9 | 0.352549 | 9.593357 | + | 10 | 0.392137 | 10.670586 | + | 11 | 0.394834 | 10.743977 | + | 12 | 0.406045 | 11.049056 | + | 13 | 0.406076 | 11.049898 | + | 14 | 0.429769 | 11.694603 | + | 15 | 0.453651 | 12.344477 | + | 16 | 0.463774 | 12.619934 | + | 17 | 0.466845 | 12.703498 | + | 18 | 0.508404 | 13.834391 | + | 19 | 0.510849 | 13.900899 | + | 20 | 0.514629 | 14.003770 | + | 21 | 0.518853 | 14.118701 | + | 22 | 0.528204 | 14.373160 | + | 23 | 0.528315 | 14.376179 | + | 24 | 0.533795 | 14.525305 | + | 25 | 0.534283 | 14.538589 | + | 26 | 0.542823 | 14.770954 | + | 27 | 0.543470 | 14.788568 | + | 28 | 0.553627 | 15.064966 | + | 29 | 0.564352 | 15.356795 | + | 30 | 0.574192 | 15.624549 | + | 31 | 0.587662 | 15.991097 | + | 32 | 0.595113 | 16.193861 | ------------------------------------------------------------- -------------------------------- - Excitation n. 1: 3.053161 eV + Excitation n. 1: 1.270785 eV -------------------------------- - 8 -> 10 = -0.671185 - 8 -> 13 = 0.189957 - 8 -> 17 = -0.110199 + 8 -> 10 = -0.668961 + 8 -> 13 = 0.211473 + 8 -> 17 = 0.146791 + 8 <- 10 = -0.130487 -------------------------------- - Excitation n. 2: 6.693149 eV + Excitation n. 2: 5.553124 eV -------------------------------- - 8 -> 9 = -0.572581 - 8 -> 12 = 0.137527 - 8 -> 14 = -0.345663 - 8 -> 18 = 0.109816 - 8 -> 22 = 0.093936 + 7 -> 10 = 0.655969 + 7 -> 13 = -0.218509 + 7 -> 17 = -0.160769 + 7 <- 10 = 0.104630 -------------------------------- - Excitation n. 3: 7.534232 eV + Excitation n. 3: 6.594408 eV -------------------------------- - 7 -> 10 = -0.669423 - 7 -> 13 = 0.213683 - 7 -> 17 = -0.125769 - 7 <- 10 = 0.100615 + 8 -> 9 = -0.552512 + 8 -> 12 = -0.134452 + 8 -> 14 = 0.358097 + 8 -> 18 = 0.118493 + 8 -> 22 = -0.109280 + 8 -> 24 = 0.076317 -------------------------------- - Excitation n. 4: 8.456887 eV + Excitation n. 4: 6.839319 eV -------------------------------- - 6 -> 10 = -0.432598 - 6 -> 13 = 0.137933 - 6 -> 17 = -0.077156 - 8 -> 10 = 0.139287 - 8 -> 13 = 0.498373 - 8 -> 19 = -0.084816 + 6 -> 10 = 0.650818 + 6 -> 13 = -0.210735 + 6 -> 17 = -0.146754 -------------------------------- - Excitation n. 5: 8.539118 eV + Excitation n. 5: 8.344241 eV -------------------------------- - 8 -> 11 = 0.670288 - 8 -> 15 = -0.085764 - 8 -> 20 = -0.176672 + 8 -> 11 = 0.643690 + 8 -> 12 = 0.151931 + 8 -> 18 = -0.071732 + 8 -> 20 = -0.189298 + 8 -> 21 = -0.085789 -------------------------------- - Excitation n. 6: 8.827527 eV + Excitation n. 6: 8.631985 eV -------------------------------- - 8 -> 9 = 0.186431 - 8 -> 12 = 0.634606 - 8 -> 18 = 0.182832 - 8 -> 22 = 0.114311 + 5 -> 10 = 0.080102 + 8 -> 10 = 0.207154 + 8 -> 13 = 0.651252 + 8 -> 19 = -0.107413 -------------------------------- - Excitation n. 7: 9.037298 eV + Excitation n. 7: 8.645017 eV -------------------------------- - 5 -> 10 = 0.102977 - 6 -> 10 = -0.504467 - 6 -> 13 = 0.135301 - 6 -> 17 = -0.077794 - 8 -> 10 = -0.131252 - 8 -> 13 = -0.424724 - 8 -> 19 = 0.089752 + 8 -> 9 = 0.190262 + 8 -> 11 = 0.147897 + 8 -> 12 = -0.604033 + 8 -> 14 = -0.071552 + 8 -> 18 = 0.176909 + 8 -> 22 = -0.124273 -------------------------------- - Excitation n. 8: 9.703817 eV + Excitation n. 8: 9.206893 eV -------------------------------- - 8 -> 9 = -0.351018 - 8 -> 12 = 0.159421 - 8 -> 14 = 0.479478 - 8 -> 15 = -0.205591 - 8 -> 18 = -0.205697 - 8 -> 22 = -0.092339 - 8 -> 24 = 0.136080 + 5 -> 10 = 0.646649 + 5 -> 13 = -0.205423 + 5 -> 17 = -0.143096 + 8 -> 13 = -0.078937 -------------------------------- - Excitation n. 9: 10.784519 eV + Excitation n. 9: 9.593357 eV -------------------------------- - 8 -> 9 = -0.114914 - 8 -> 11 = 0.088837 - 8 -> 12 = -0.110404 - 8 -> 14 = 0.307356 - 8 -> 15 = 0.526928 - 8 -> 18 = 0.264730 - 8 -> 20 = 0.086952 - 8 -> 25 = -0.075548 + 8 -> 9 = 0.369867 + 8 -> 12 = 0.165206 + 8 -> 14 = 0.434199 + 8 -> 15 = -0.217911 + 8 -> 16 = -0.075098 + 8 -> 18 = 0.222743 + 8 -> 22 = -0.091734 + 8 -> 24 = 0.149957 -------------------------------- - Excitation n. 10: 10.904140 eV + Excitation n. 10: 10.670586 eV -------------------------------- - 5 -> 10 = -0.575873 - 5 -> 13 = 0.165957 - 5 -> 17 = -0.098022 - 8 -> 10 = -0.082386 - 8 -> 13 = -0.096481 - 8 -> 17 = 0.321664 + 8 -> 9 = -0.135092 + 8 -> 12 = 0.085409 + 8 -> 14 = -0.315712 + 8 -> 15 = -0.552066 + 8 -> 16 = -0.080748 + 8 -> 18 = 0.173588 + 8 -> 20 = -0.083714 + 8 -> 25 = -0.074063 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies @@ -4727,27 +4768,27 @@ Computed ERIs in 52.812388 seconds --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- - 1 3.053161 2.347766 -0.705395 1.069436 - 2 6.693149 6.700031 0.006881 1.000202 - 3 7.534232 6.328817 -1.205415 1.083053 - 4 8.456887 8.207329 -0.249558 1.020326 - 5 8.539118 8.502161 -0.036957 1.004776 - 6 8.827527 8.785249 -0.042278 1.005178 - 7 9.037298 8.458037 -0.579261 1.055624 - 8 9.703817 9.685571 -0.018246 1.001202 - 9 10.784519 10.775697 -0.008821 1.002187 - 10 10.904140 10.360914 -0.543226 1.042237 + 1 1.270785 0.672928 -0.597857 1.035658 + 2 5.553124 4.865752 -0.687372 1.036782 + 3 6.594408 6.496416 -0.097993 1.005581 + 4 6.839319 6.182352 -0.656967 1.038560 + 5 8.344241 8.273856 -0.070385 1.005156 + 6 8.631985 8.562813 -0.069172 1.005030 + 7 8.645017 8.571704 -0.073313 1.005007 + 8 9.206893 8.619922 -0.586971 1.035037 + 9 9.593357 9.515753 -0.077605 1.004196 + 10 10.670586 10.628574 -0.042013 1.003417 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.4484613517 - Tr@BSE@G0W0 correlation energy (triplet) = -0.1053751002 - Tr@BSE@G0W0 correlation energy = -0.5538364519 - Tr@BSE@G0W0 total energy = -130.3939327170 + Tr@BSE@G0W0 correlation energy (triplet) = -0.1093225158 + Tr@BSE@G0W0 correlation energy = -0.5577838674 + Tr@BSE@G0W0 total energy = -130.3978801325 ------------------------------------------------------------------------------- - Total CPU time for G0W0 = 2126.275 seconds + Total CPU time for G0W0 = 1190.061 seconds - Total CPU time for QuAcK = 2359.623 seconds + Total CPU time for QuAcK = 1388.911 seconds diff --git a/Data/N2_VDZ.out b/Data/N2_VDZ.out new file mode 100644 index 0000000..b1388d6 --- /dev/null +++ b/Data/N2_VDZ.out @@ -0,0 +1,868 @@ + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 2 + ---------------------- + + ---------------------- +Number of spin-up electron 7 +Number of spin-down electron 7 + Total number of electron 14 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200 + Atom n. 2 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 1.0400863200 + + ------------------ + Nuclear repulsion energy = 23.5557371815 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 6 + ------------------ + s-type shell with K = 9 + Exponents Contraction + 9046.0000000000 0.0007000000 + 1357.0000000000 0.0053890000 + 309.3000000000 0.0274060000 + 87.7300000000 0.1032070000 + 28.5600000000 0.2787230000 + 10.2100000000 0.4485400000 + 3.8380000000 0.2782380000 + 0.7466000000 0.0154400000 + 0.2248000000 -0.0028640000 + s-type shell with K = 9 + Exponents Contraction + 9046.0000000000 -0.0001530000 + 1357.0000000000 -0.0012080000 + 309.3000000000 -0.0059920000 + 87.7300000000 -0.0245440000 + 28.5600000000 -0.0674590000 + 10.2100000000 -0.1580780000 + 3.8380000000 -0.1218310000 + 0.7466000000 0.5490030000 + 0.2248000000 0.5788150000 + s-type shell with K = 1 + Exponents Contraction + 0.2248000000 1.0000000000 + p-type shell with K = 4 + Exponents Contraction + 13.5500000000 0.0399190000 + 2.9170000000 0.2171690000 + 0.7973000000 0.5103190000 + 0.2185000000 0.4622140000 + p-type shell with K = 1 + Exponents Contraction + 0.2185000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.8170000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 6 + ------------------ + s-type shell with K = 9 + Exponents Contraction + 9046.0000000000 0.0007000000 + 1357.0000000000 0.0053890000 + 309.3000000000 0.0274060000 + 87.7300000000 0.1032070000 + 28.5600000000 0.2787230000 + 10.2100000000 0.4485400000 + 3.8380000000 0.2782380000 + 0.7466000000 0.0154400000 + 0.2248000000 -0.0028640000 + s-type shell with K = 9 + Exponents Contraction + 9046.0000000000 -0.0001530000 + 1357.0000000000 -0.0012080000 + 309.3000000000 -0.0059920000 + 87.7300000000 -0.0245440000 + 28.5600000000 -0.0674590000 + 10.2100000000 -0.1580780000 + 3.8380000000 -0.1218310000 + 0.7466000000 0.5490030000 + 0.2248000000 0.5788150000 + s-type shell with K = 1 + Exponents Contraction + 0.2248000000 1.0000000000 + p-type shell with K = 4 + Exponents Contraction + 13.5500000000 0.0399190000 + 2.9170000000 0.2171690000 + 0.7973000000 0.5103190000 + 0.2185000000 0.4622140000 + p-type shell with K = 1 + Exponents Contraction + 0.2185000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.8170000000 1.0000000000 + ------------------ + Number of shells 12 + ------------------ + + ------------------ + Number of basis functions 30 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 7 N 0.000000 0.000000 -0.550390 + 2 7 N 0.000000 0.000000 0.550390 +----------------------------------------------------------------------- + + +Nuclear repulsion : +23.555735477 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-3 S 0.0000 0.0000 -1.0401 9.04600000e+03 7.00000000e-04 + 1.35700000e+03 5.38900000e-03 + 3.09300000e+02 2.74060000e-02 + 8.77300000e+01 1.03207000e-01 + 2.85600000e+01 2.78723000e-01 + 1.02100000e+01 4.48540000e-01 + 3.83800000e+00 2.78238000e-01 + 7.46600000e-01 1.54400000e-02 + + 9.04600000e+03 -1.53000000e-04 + 1.35700000e+03 -1.20800000e-03 + 3.09300000e+02 -5.99200000e-03 + 8.77300000e+01 -2.45440000e-02 + 2.85600000e+01 -6.74590000e-02 + 1.02100000e+01 -1.58078000e-01 + 3.83800000e+00 -1.21831000e-01 + 7.46600000e-01 5.49003000e-01 + + 2.24800000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 4-9 P 0.0000 0.0000 -1.0401 1.35500000e+01 3.99190000e-02 + 2.91700000e+00 2.17169000e-01 + 7.97300000e-01 5.10319000e-01 + + 2.18500000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 10-15 D 0.0000 0.0000 -1.0401 8.17000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 16-18 S 0.0000 0.0000 1.0401 9.04600000e+03 7.00000000e-04 + 1.35700000e+03 5.38900000e-03 + 3.09300000e+02 2.74060000e-02 + 8.77300000e+01 1.03207000e-01 + 2.85600000e+01 2.78723000e-01 + 1.02100000e+01 4.48540000e-01 + 3.83800000e+00 2.78238000e-01 + 7.46600000e-01 1.54400000e-02 + + 9.04600000e+03 -1.53000000e-04 + 1.35700000e+03 -1.20800000e-03 + 3.09300000e+02 -5.99200000e-03 + 8.77300000e+01 -2.45440000e-02 + 2.85600000e+01 -6.74590000e-02 + 1.02100000e+01 -1.58078000e-01 + 3.83800000e+00 -1.21831000e-01 + 7.46600000e-01 5.49003000e-01 + + 2.24800000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 19-24 P 0.0000 0.0000 1.0401 1.35500000e+01 3.99190000e-02 + 2.91700000e+00 2.17169000e-01 + 7.97300000e-01 5.10319000e-01 + + 2.18500000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 25-30 D 0.0000 0.0000 1.0401 8.17000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + +78 significant shell pairs computed in 0.022436 seconds +1 +2 +3 +6 +9 +15 +16 +17 +18 +21 +24 +Computed ERIs in 0.395509 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 0.040 seconds + + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 1 | -92.9023687019 | 0.751668 | 0.092337 | + | 2 | -113.5375776319 | 0.632986 | 0.372557 | + | 3 | -109.8782984201 | 0.145746 | 0.797569 | + | 4 | -108.9939130391 | 0.016308 | 0.781968 | + | 5 | -108.9241494992 | 0.005439 | 0.779760 | + | 6 | -108.9576836562 | 0.000887 | 0.780725 | + | 7 | -108.9547815621 | 0.000082 | 0.780709 | + | 8 | -108.9542669148 | 0.000012 | 0.780703 | + | 9 | -108.9542870831 | 0.000001 | 0.780703 | + | 10 | -108.9542868224 | 0.000000 | 0.780703 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -194.1005645596 + Kinetic energy = 108.6366323055 + Potential energy = -302.7371968651 + ----------------------------------------- + Two-electron energy = 61.5905405556 + Coulomb energy = 74.6904696594 + Exchange energy = -13.0999291037 + ----------------------------------------- + Electronic energy = -132.5100240039 + Nuclear repulsion = 23.5557371815 + Hartree-Fock energy = -108.9542868224 + ----------------------------------------- + HF HOMO energy (eV) = -16.522192 + HF LUMO energy (eV) = 4.721827 + HF HOMO-LUMO gap (eV) = 21.244019 + ----------------------------------------- + + --------------------------------------- + MO coefficients + --------------------------------------- + 1 2 3 4 5 + 1 0.70707804 -0.70783246 -0.00841069 -0.00257335 0.01194991 + 2 0.00291526 -0.00352259 0.66149843 -0.65339182 -0.19775491 + 3 -0.00014386 0.00181528 0.18930499 -0.43593105 -0.34111100 + 4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00214555 -0.00310059 0.31990467 0.31933405 0.66944746 + 7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 9 -0.00044019 0.00051728 0.03578907 0.10943578 0.21229529 + 10 -0.00139982 0.00122397 -0.01036163 -0.00397856 -0.00533091 + 11 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 + 12 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-0.00664320 -0.01126601 0.00000000 + 15 0.00000000 0.00000000 0.00000000 0.00000000 -0.08057031 + 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.01923584 + 17 0.00000000 0.00000000 0.00000000 0.00000000 0.35523935 + 18 0.00000000 0.00000000 0.00000000 0.00000000 3.76494803 + 19 -0.54190098 -0.31953812 -0.54426144 0.32093332 0.00000000 + 20 -0.31953812 0.54190097 -0.32093332 -0.54426144 0.00000000 + 21 0.00000000 0.00000000 0.00000000 0.00000000 -0.09608215 + 22 -0.22182143 -0.13079955 -0.58110778 0.34266041 0.00000000 + 23 -0.13079955 0.22182143 -0.34266041 -0.58110778 0.00000000 + 24 0.00000000 0.00000000 0.00000000 0.00000000 -2.57362377 + 25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00709460 + 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 27 0.04082805 0.02407473 -0.01126601 0.00664320 0.00000000 + 28 0.00000000 0.00000000 0.00000000 0.00000000 -0.00709460 + 29 0.02407473 -0.04082805 -0.00664320 -0.01126601 0.00000000 + 30 0.00000000 0.00000000 0.00000000 0.00000000 0.08057031 + 11 12 13 14 15 + 1 -0.28566531 0.00000000 0.00000000 0.31500449 0.00000000 + 2 -1.09754018 0.00000000 0.00000000 1.38047691 0.00000000 + 3 0.47151176 0.00000000 0.00000000 -1.06255116 0.00000000 + 4 0.00000000 -0.81752972 0.48206100 0.00000000 -0.93095063 + 5 0.00000000 -0.48206100 -0.81752972 0.00000000 -0.54894073 + 6 -0.48767162 0.00000000 0.00000000 -0.61885137 0.00000000 + 7 0.00000000 0.53409614 -0.31493279 0.00000000 0.99527022 + 8 0.00000000 0.31493279 0.53409614 0.00000000 0.58686717 + 9 0.83409007 0.00000000 0.00000000 0.48018006 0.00000000 + 10 -0.07539252 0.00000000 0.00000000 0.16667999 0.00000000 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 -0.08907732 0.05252494 0.00000000 0.05820003 + 13 -0.07539252 0.00000000 0.00000000 0.16667998 0.00000000 + 14 0.00000000 -0.05252494 -0.08907732 0.00000000 0.03431800 + 15 -0.18349916 0.00000000 0.00000000 0.17270357 0.00000000 + 16 -0.28566531 0.00000000 0.00000000 0.31500449 0.00000000 + 17 -1.09754018 0.00000000 0.00000000 1.38047691 0.00000000 + 18 0.47151176 0.00000000 0.00000000 -1.06255116 0.00000000 + 19 0.00000000 -0.81752972 0.48206100 0.00000000 0.93095063 + 20 0.00000000 -0.48206100 -0.81752972 0.00000000 0.54894073 + 21 0.48767162 0.00000000 0.00000000 0.61885137 0.00000000 + 22 0.00000000 0.53409614 -0.31493279 0.00000000 -0.99527022 + 23 0.00000000 0.31493279 0.53409614 0.00000000 -0.58686717 + 24 -0.83409007 0.00000000 0.00000000 -0.48018006 0.00000000 + 25 -0.07539252 0.00000000 0.00000000 0.16667999 0.00000000 + 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 27 0.00000000 0.08907732 -0.05252494 0.00000000 0.05820003 + 28 -0.07539252 0.00000000 0.00000000 0.16667998 0.00000000 + 29 0.00000000 0.05252494 0.08907732 0.00000000 0.03431800 + 30 -0.18349916 0.00000000 0.00000000 0.17270357 0.00000000 + 16 17 18 19 20 + 1 0.00000000 -0.23192981 -0.66256502 -0.00000000 0.00000000 + 2 0.00000000 -0.64087885 -2.70680406 -0.00000000 0.00000000 + 3 0.00000000 1.73645820 6.59929609 0.00000000 -0.00000000 + 4 0.54894073 0.00000000 0.00000000 0.00000000 0.00000000 + 5 -0.93095063 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.99914185 -0.42170596 0.00000000 -0.00000000 + 7 -0.58686717 0.00000000 0.00000000 0.00000000 0.00000000 + 8 0.99527022 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.23876574 2.92844761 -0.00000000 0.00000000 + 10 0.00000000 -0.02023846 -0.27461449 0.00299460 -0.56595225 + 11 0.00000000 -0.00000000 0.00000000 0.65350537 0.00345787 + 12 -0.03431800 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.00000000 -0.02023846 -0.27461449 -0.00299460 0.56595225 + 14 0.05820003 0.00000000 0.00000000 0.00000000 0.00000000 + 15 0.00000000 -0.37292891 0.02144186 -0.00000000 0.00000000 + 16 0.00000000 0.23192981 0.66256502 -0.00000000 0.00000000 + 17 0.00000000 0.64087885 2.70680406 -0.00000000 0.00000000 + 18 0.00000000 -1.73645820 -6.59929609 0.00000000 -0.00000000 + 19 -0.54894073 0.00000000 0.00000000 0.00000000 0.00000000 + 20 0.93095063 0.00000000 0.00000000 0.00000000 0.00000000 + 21 0.00000000 0.99914185 -0.42170596 -0.00000000 0.00000000 + 22 0.58686717 0.00000000 0.00000000 0.00000000 0.00000000 + 23 -0.99527022 0.00000000 0.00000000 0.00000000 0.00000000 + 24 0.00000000 0.23876574 2.92844761 0.00000000 -0.00000000 + 25 0.00000000 0.02023846 0.27461449 0.00299460 -0.56595225 + 26 0.00000000 0.00000000 0.00000000 0.65350537 0.00345787 + 27 -0.03431800 0.00000000 0.00000000 0.00000000 0.00000000 + 28 0.00000000 0.02023846 0.27461449 -0.00299460 0.56595225 + 29 0.05820003 0.00000000 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.37292891 -0.02144186 -0.00000000 0.00000000 + 21 22 23 24 25 + 1 0.00000000 0.00000000 0.00000000 0.00000000 -0.29232950 + 2 0.00000000 0.00000000 0.00000000 0.00000000 -0.72408264 + 3 0.00000000 0.00000000 -0.00000000 -0.00000000 0.54209863 + 4 0.21585416 0.36606382 0.00000000 0.00000000 0.00000000 + 5 -0.36606383 0.21585416 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.51476667 + 7 -0.03473362 -0.05890423 0.00000000 0.00000000 0.00000000 + 8 0.05890423 -0.03473362 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.55499870 + 10 0.00000000 0.00000000 -0.00033974 -0.67246481 -0.66089162 + 11 0.00000000 0.00000000 -0.77649548 0.00039230 0.00000000 + 12 -0.30240614 -0.51284603 0.00000000 0.00000000 0.00000000 + 13 0.00000000 0.00000000 0.00033974 0.67246481 -0.66089162 + 14 0.51284603 -0.30240614 0.00000000 0.00000000 0.00000000 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.56476632 + 16 0.00000000 0.00000000 -0.00000000 0.00000000 -0.29232950 + 17 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.72408264 + 18 0.00000000 0.00000000 0.00000000 0.00000000 0.54209863 + 19 0.21585416 0.36606382 0.00000000 0.00000000 0.00000000 + 20 -0.36606383 0.21585416 0.00000000 0.00000000 0.00000000 + 21 0.00000000 0.00000000 -0.00000000 -0.00000000 0.51476667 + 22 -0.03473362 -0.05890423 0.00000000 0.00000000 0.00000000 + 23 0.05890423 -0.03473362 0.00000000 0.00000000 0.00000000 + 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.55499870 + 25 0.00000000 0.00000000 0.00033974 0.67246481 -0.66089162 + 26 0.00000000 0.00000000 0.77649548 -0.00039230 0.00000000 + 27 0.30240614 0.51284603 0.00000000 0.00000000 0.00000000 + 28 0.00000000 0.00000000 -0.00033974 -0.67246481 -0.66089162 + 29 -0.51284603 0.30240614 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 -0.00000000 -0.00000000 0.56476632 + 26 27 28 29 30 + 1 0.00000000 0.00000000 0.18039697 -0.33324342 0.12376861 + 2 0.00000000 0.00000000 0.79728793 -2.55988606 -1.06703607 + 3 0.00000000 0.00000000 2.86862874 -0.83568099 -4.00164285 + 4 -0.17911893 -0.30377574 0.00000000 0.00000000 0.00000000 + 5 0.30377574 -0.17911893 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 1.64415893 -0.19800783 0.58741856 + 7 -0.23458913 -0.39785013 0.00000000 0.00000000 0.00000000 + 8 0.39785013 -0.23458913 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.00000000 1.53516229 0.04688684 -1.24259112 + 10 0.00000000 0.00000000 -0.48533199 0.82415548 1.11774234 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 -0.55888992 -0.94784625 0.00000000 0.00000000 0.00000000 + 13 0.00000000 0.00000000 -0.48533199 0.82415548 1.11774234 + 14 0.94784625 -0.55888992 0.00000000 0.00000000 0.00000000 + 15 0.00000000 0.00000000 1.33599550 1.08886792 1.21077588 + 16 0.00000000 0.00000000 -0.18039697 -0.33324342 -0.12376861 + 17 0.00000000 0.00000000 -0.79728793 -2.55988606 1.06703607 + 18 0.00000000 0.00000000 -2.86862874 -0.83568099 4.00164285 + 19 0.17911893 0.30377574 0.00000000 0.00000000 0.00000000 + 20 -0.30377574 0.17911893 0.00000000 0.00000000 0.00000000 + 21 0.00000000 0.00000000 1.64415893 0.19800783 0.58741856 + 22 0.23458913 0.39785013 0.00000000 0.00000000 0.00000000 + 23 -0.39785013 0.23458913 0.00000000 0.00000000 0.00000000 + 24 0.00000000 0.00000000 1.53516229 -0.04688684 -1.24259112 + 25 0.00000000 0.00000000 0.48533199 0.82415548 -1.11774234 + 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 27 -0.55888992 -0.94784625 0.00000000 0.00000000 0.00000000 + 28 0.00000000 0.00000000 0.48533199 0.82415548 -1.11774234 + 29 0.94784625 -0.55888992 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 -1.33599550 1.08886792 -1.21077588 + + --------------------------------------- + MO energies + --------------------------------------- + 1 + 1 -15.68864992 + 2 -15.68528219 + 3 -1.46925264 + 4 -0.77563124 + 5 -0.62656726 + 6 -0.60717937 + 7 -0.60717937 + 8 0.17352394 + 9 0.17352394 + 10 0.59202179 + 11 0.80495810 + 12 0.87268478 + 13 0.87268478 + 14 0.88131871 + 15 1.04987849 + 16 1.04987849 + 17 1.10180649 + 18 1.57653120 + 19 1.75814979 + 20 1.75814979 + 21 1.87841174 + 22 1.87841174 + 23 2.29649099 + 24 2.29649099 + 25 2.79256976 + 26 2.99248065 + 27 2.99248065 + 28 3.26575127 + 29 3.86381516 + 30 4.19893471 + + Total CPU time for RHF = 0.012 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 0.064 seconds + + + ************************************************ + | One-shot G0W0 calculation | + ************************************************ + + + + + + *** Quasiparticle energies obtained by linearization *** + + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.780703 | 21.244019 | + | 2 | 0.829354 | 22.567864 | + | 3 | 0.829354 | 22.567864 | + | 4 | 0.856859 | 23.316325 | + | 5 | 0.856859 | 23.316325 | + | 6 | 1.050880 | 28.595888 | + | 7 | 1.050880 | 28.595888 | + | 8 | 1.053823 | 28.675997 | + | 9 | 1.220176 | 33.202684 | + | 10 | 1.220176 | 33.202684 | + | 11 | 1.260993 | 34.313369 | + | 12 | 1.395525 | 37.974173 | + | 13 | 1.455150 | 39.596653 | + | 14 | 1.455150 | 39.596653 | + | 15 | 1.477753 | 40.211720 | + | 16 | 1.479864 | 40.269155 | + | 17 | 1.499637 | 40.807203 | + | 18 | 1.499637 | 40.807203 | + | 19 | 1.512066 | 41.145399 | + | 20 | 1.512066 | 41.145399 | + | 21 | 1.533032 | 41.715923 | + | 22 | 1.533032 | 41.715923 | + | 23 | 1.540971 | 41.931959 | + | 24 | 1.603637 | 43.637179 | + | 25 | 1.657058 | 45.090841 | + | 26 | 1.657968 | 45.115606 | + | 27 | 1.657968 | 45.115606 | + | 28 | 1.676997 | 45.633421 | + | 29 | 1.676997 | 45.633421 | + | 30 | 1.680402 | 45.726066 | + | 31 | 1.686442 | 45.890432 | + | 32 | 1.686442 | 45.890432 | + ------------------------------------------------------------- + + ------------------------------------------------------------------------------- + One-shot G0W0 calculation + ------------------------------------------------------------------------------- + | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | + ------------------------------------------------------------------------------- + | 1 | -426.909909 | 12.088230 | 0.841496 | -416.737712 | + | 2 | -426.818268 | 12.065369 | 0.842134 | -416.657612 | + | 3 | -39.980401 | 4.625240 | 0.751478 | -36.504633 | + | 4 | -21.106001 | 1.741852 | 0.920991 | -19.501771 | + | 5 | -17.049763 | 1.230381 | 0.939935 | -15.893285 | + | 6 | -16.522192 | -0.202233 | 0.953551 | -16.715032 | + | 7 | -16.522192 | -0.202233 | 0.953551 | -16.715032 | + | 8 | 4.721827 | -0.752946 | 0.960595 | 3.998550 | + | 9 | 4.721827 | -0.752946 | 0.960595 | 3.998550 | + | 10 | 16.109733 | -0.780709 | 0.978755 | 15.345610 | + | 11 | 21.904026 | -0.695009 | 0.981060 | 21.222181 | + | 12 | 23.746962 | -1.675293 | 0.957995 | 22.142041 | + | 13 | 23.746962 | -1.675293 | 0.957995 | 22.142041 | + | 14 | 23.981904 | -1.514886 | 0.955014 | 22.535166 | + | 15 | 28.568649 | -2.521295 | 0.927998 | 26.228893 | + | 16 | 28.568649 | -2.521295 | 0.927998 | 26.228893 | + | 17 | 29.981682 | -2.464786 | 0.892186 | 27.782634 | + | 18 | 42.899599 | -2.738701 | 0.817905 | 40.659601 | + | 19 | 47.841693 | -2.197941 | 0.823329 | 46.032064 | + | 20 | 47.841693 | -2.197941 | 0.823329 | 46.032064 | + | 21 | 51.114187 | -2.318611 | 0.482881 | 49.994574 | + | 22 | 51.114187 | -2.318611 | 0.482881 | 49.994574 | + | 23 | 62.490703 | -3.703309 | 0.808085 | 59.498114 | + | 24 | 62.490703 | -3.703309 | 0.808085 | 59.498114 | + | 25 | 75.989694 | -3.929923 | 0.146535 | 75.413823 | + | 26 | 81.429546 | 4.672079 | 0.163248 | 82.192254 | + | 27 | 81.429546 | 4.672078 | 0.163248 | 82.192254 | + | 28 | 88.865618 | -4.139694 | 0.300321 | 87.622383 | + | 29 | 105.139766 | 1.523578 | 0.197558 | 105.440761 | + | 30 | 114.258833 | -1.719390 | 0.693266 | 113.066839 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -16.715032 + G0W0 LUMO energy (eV): 3.998550 + G0W0 HOMO-LUMO gap (eV): 20.713582 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.3415408493 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.3415408493 + Tr@RPA@G0W0 total energy = -109.2958276717 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.356551 | 9.702248 | + | 2 | 0.363903 | 9.902314 | + | 3 | 0.363903 | 9.902314 | + | 4 | 0.380974 | 10.366825 | + | 5 | 0.380974 | 10.366825 | + | 6 | 0.551255 | 15.000400 | + | 7 | 0.551255 | 15.000400 | + | 8 | 0.575955 | 15.672547 | + | 9 | 0.840745 | 22.877840 | + | 10 | 0.867993 | 23.619291 | + | 11 | 0.867993 | 23.619291 | + | 12 | 0.975362 | 26.540952 | + | 13 | 1.027254 | 27.952993 | + | 14 | 1.032271 | 28.089511 | + | 15 | 1.032271 | 28.089511 | + | 16 | 1.047879 | 28.514247 | + | 17 | 1.047879 | 28.514247 | + | 18 | 1.052417 | 28.637721 | + | 19 | 1.056235 | 28.741625 | + | 20 | 1.056235 | 28.741625 | + | 21 | 1.090049 | 29.661742 | + | 22 | 1.090673 | 29.678731 | + | 23 | 1.090673 | 29.678732 | + | 24 | 1.107044 | 30.124212 | + | 25 | 1.107044 | 30.124212 | + | 26 | 1.149541 | 31.280610 | + | 27 | 1.161798 | 31.614143 | + | 28 | 1.161798 | 31.614143 | + | 29 | 1.204631 | 32.779683 | + | 30 | 1.204631 | 32.779683 | + | 31 | 1.209388 | 32.909131 | + | 32 | 1.211874 | 32.976783 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 9.702248 eV + -------------------------------- + 6 -> 9 = -0.498621 + 7 -> 8 = -0.498621 + + -------------------------------- + Excitation n. 2: 9.902314 eV + -------------------------------- + 5 -> 8 = 0.704354 + + -------------------------------- + Excitation n. 3: 9.902314 eV + -------------------------------- + 5 -> 9 = 0.704354 + + -------------------------------- + Excitation n. 4: 10.366825 eV + -------------------------------- + 6 -> 8 = -0.461600 + 6 -> 9 = -0.189201 + 7 -> 8 = 0.189201 + 7 -> 9 = -0.461600 + + -------------------------------- + Excitation n. 5: 10.366825 eV + -------------------------------- + 6 -> 8 = 0.189201 + 6 -> 9 = -0.461600 + 7 -> 8 = 0.461600 + 7 -> 9 = 0.189201 + + -------------------------------- + Excitation n. 6: 15.000400 eV + -------------------------------- + 4 -> 8 = -0.706179 + + -------------------------------- + Excitation n. 7: 15.000400 eV + -------------------------------- + 4 -> 9 = -0.706179 + + -------------------------------- + Excitation n. 8: 15.672547 eV + -------------------------------- + 5 -> 17 = 0.108913 + 6 -> 8 = 0.502272 + 7 -> 9 = -0.502272 + 6 <- 8 = -0.110890 + 7 <- 9 = 0.110890 + + -------------------------------- + Excitation n. 9: 22.877840 eV + -------------------------------- + 5 -> 10 = -0.701277 + + -------------------------------- + Excitation n. 10: 23.619291 eV + -------------------------------- + 7 -> 10 = -0.702058 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 20.713582 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 9.702248 9.370365 -0.331882 1.022300 + 2 9.902314 9.581132 -0.321182 1.023638 + 3 9.902314 9.581132 -0.321182 1.023638 + 4 10.366825 10.054922 -0.311904 1.023083 + 5 10.366825 10.054922 -0.311904 1.023083 + 6 15.000400 14.794246 -0.206153 1.020594 + 7 15.000400 14.794246 -0.206153 1.020594 + 8 15.672547 15.501223 -0.171324 1.026350 + 9 22.877840 22.725487 -0.152353 1.011860 + 10 23.619291 23.511916 -0.107375 1.008475 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.271618 | 7.391090 | + | 2 | 0.296571 | 8.070096 | + | 3 | 0.296571 | 8.070096 | + | 4 | 0.314610 | 8.560968 | + | 5 | 0.314610 | 8.560968 | + | 6 | 0.356551 | 9.702248 | + | 7 | 0.424452 | 11.549931 | + | 8 | 0.424452 | 11.549931 | + | 9 | 0.780147 | 21.228878 | + | 10 | 0.828058 | 22.532610 | + | 11 | 0.828058 | 22.532610 | + | 12 | 0.889673 | 24.209246 | + | 13 | 0.974822 | 26.526247 | + | 14 | 0.987445 | 26.869737 | + | 15 | 0.987445 | 26.869737 | + | 16 | 1.002829 | 27.288371 | + | 17 | 1.007803 | 27.423711 | + | 18 | 1.007803 | 27.423711 | + | 19 | 1.021855 | 27.806082 | + | 20 | 1.021855 | 27.806082 | + | 21 | 1.022359 | 27.819817 | + | 22 | 1.022359 | 27.819817 | + | 23 | 1.036149 | 28.195050 | + | 24 | 1.052417 | 28.637721 | + | 25 | 1.061539 | 28.885936 | + | 26 | 1.087258 | 29.585810 | + | 27 | 1.087258 | 29.585810 | + | 28 | 1.112203 | 30.264581 | + | 29 | 1.112203 | 30.264581 | + | 30 | 1.131771 | 30.797046 | + | 31 | 1.167755 | 31.776219 | + | 32 | 1.184526 | 32.232585 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 7.391090 eV + -------------------------------- + 6 -> 8 = -0.501505 + 7 -> 9 = 0.501505 + + -------------------------------- + Excitation n. 2: 8.070096 eV + -------------------------------- + 5 -> 8 = -0.705010 + + -------------------------------- + Excitation n. 3: 8.070096 eV + -------------------------------- + 5 -> 9 = 0.705010 + + -------------------------------- + Excitation n. 4: 8.560968 eV + -------------------------------- + 6 -> 8 = 0.487805 + 6 -> 9 = -0.106914 + 7 -> 8 = 0.106914 + 7 -> 9 = 0.487805 + + -------------------------------- + Excitation n. 5: 8.560968 eV + -------------------------------- + 6 -> 8 = -0.106914 + 6 -> 9 = -0.487805 + 7 -> 8 = 0.487805 + 7 -> 9 = -0.106914 + + -------------------------------- + Excitation n. 6: 9.702248 eV + -------------------------------- + 6 -> 9 = 0.498621 + 7 -> 8 = 0.498621 + + -------------------------------- + Excitation n. 7: 11.549931 eV + -------------------------------- + 4 -> 8 = -0.705031 + + -------------------------------- + Excitation n. 8: 11.549931 eV + -------------------------------- + 4 -> 9 = -0.705031 + + -------------------------------- + Excitation n. 9: 21.228878 eV + -------------------------------- + 4 -> 11 = 0.073107 + 4 -> 14 = 0.090851 + 5 -> 10 = -0.694269 + + -------------------------------- + Excitation n. 10: 22.532610 eV + -------------------------------- + 3 -> 9 = 0.110162 + 7 -> 10 = -0.687100 + 7 -> 17 = 0.103955 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 20.713582 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 7.391090 6.914295 -0.476794 1.023982 + 2 8.070096 7.654048 -0.416048 1.023364 + 3 8.070096 7.654048 -0.416048 1.023364 + 4 8.560968 8.150090 -0.410878 1.023149 + 5 8.560968 8.150090 -0.410878 1.023149 + 6 9.702248 9.370365 -0.331882 1.022300 + 7 11.549931 11.151086 -0.398844 1.021964 + 8 11.549931 11.151087 -0.398844 1.021964 + 9 21.228878 20.949169 -0.279710 1.015296 + 10 22.532610 22.310557 -0.222053 1.012774 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@G0W0 correlation energy (singlet) = -0.3041998280 + Tr@BSE@G0W0 correlation energy (triplet) = -0.0613641004 + Tr@BSE@G0W0 correlation energy = -0.3655639285 + Tr@BSE@G0W0 total energy = -109.3198507509 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 0.927 seconds + + Total CPU time for QuAcK = 1.045 seconds + diff --git a/Data/N2_VQZ.out b/Data/N2_VQZ.out new file mode 100644 index 0000000..c789ded --- /dev/null +++ b/Data/N2_VQZ.out @@ -0,0 +1,4985 @@ + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 2 + ---------------------- + + ---------------------- +Number of spin-up electron 7 +Number of spin-down electron 7 + Total number of electron 14 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200 + Atom n. 2 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 1.0400863200 + + ------------------ + Nuclear repulsion energy = 23.5557371815 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 15 + ------------------ + s-type shell with K = 9 + Exponents Contraction + 45840.0000000000 0.0000920000 + 6868.0000000000 0.0007170000 + 1563.0000000000 0.0037490000 + 442.4000000000 0.0155320000 + 144.3000000000 0.0531460000 + 52.1800000000 0.1467870000 + 20.3400000000 0.3046630000 + 8.3810000000 0.3976840000 + 3.5290000000 0.2176410000 + s-type shell with K = 9 + Exponents Contraction + 45840.0000000000 -0.0000200000 + 6868.0000000000 -0.0001590000 + 1563.0000000000 -0.0008240000 + 442.4000000000 -0.0034780000 + 144.3000000000 -0.0119660000 + 52.1800000000 -0.0353880000 + 20.3400000000 -0.0800770000 + 8.3810000000 -0.1467220000 + 3.5290000000 -0.1163600000 + s-type shell with K = 1 + Exponents Contraction + 1.0540000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.4118000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1552000000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 49.3300000000 0.0055330000 + 11.3700000000 0.0379620000 + 3.4350000000 0.1490280000 + p-type shell with K = 1 + Exponents Contraction + 1.1820000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.4173000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1428000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 2.8370000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.9680000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3350000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 2.0270000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.6850000000 1.0000000000 + g-type shell with K = 1 + Exponents Contraction + 1.4270000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 15 + ------------------ + s-type shell with K = 9 + Exponents Contraction + 45840.0000000000 0.0000920000 + 6868.0000000000 0.0007170000 + 1563.0000000000 0.0037490000 + 442.4000000000 0.0155320000 + 144.3000000000 0.0531460000 + 52.1800000000 0.1467870000 + 20.3400000000 0.3046630000 + 8.3810000000 0.3976840000 + 3.5290000000 0.2176410000 + s-type shell with K = 9 + Exponents Contraction + 45840.0000000000 -0.0000200000 + 6868.0000000000 -0.0001590000 + 1563.0000000000 -0.0008240000 + 442.4000000000 -0.0034780000 + 144.3000000000 -0.0119660000 + 52.1800000000 -0.0353880000 + 20.3400000000 -0.0800770000 + 8.3810000000 -0.1467220000 + 3.5290000000 -0.1163600000 + s-type shell with K = 1 + Exponents Contraction + 1.0540000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.4118000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1552000000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 49.3300000000 0.0055330000 + 11.3700000000 0.0379620000 + 3.4350000000 0.1490280000 + p-type shell with K = 1 + Exponents Contraction + 1.1820000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.4173000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1428000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 2.8370000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.9680000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3350000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 2.0270000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.6850000000 1.0000000000 + g-type shell with K = 1 + Exponents Contraction + 1.4270000000 1.0000000000 + ------------------ + Number of shells 30 + ------------------ + + ------------------ + Number of basis functions 140 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 7 N 0.000000 0.000000 -0.550390 + 2 7 N 0.000000 0.000000 0.550390 +----------------------------------------------------------------------- + + +Nuclear repulsion : +23.555735477 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-5 S 0.0000 0.0000 -1.0401 4.58400000e+04 9.20000000e-05 + 6.86800000e+03 7.17000000e-04 + 1.56300000e+03 3.74900000e-03 + 4.42400000e+02 1.55320000e-02 + 1.44300000e+02 5.31460000e-02 + 5.21800000e+01 1.46787000e-01 + 2.03400000e+01 3.04663000e-01 + 8.38100000e+00 3.97684000e-01 + 3.52900000e+00 2.17641000e-01 + + 4.58400000e+04 -2.00000000e-05 + 6.86800000e+03 -1.59000000e-04 + 1.56300000e+03 -8.24000000e-04 + 4.42400000e+02 -3.47800000e-03 + 1.44300000e+02 -1.19660000e-02 + 5.21800000e+01 -3.53880000e-02 + 2.03400000e+01 -8.00770000e-02 + 8.38100000e+00 -1.46722000e-01 + 3.52900000e+00 -1.16360000e-01 + + 1.05400000e+00 1.00000000e+00 + + 4.11800000e-01 1.00000000e+00 + + 1.55200000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 6-17 P 0.0000 0.0000 -1.0401 4.93300000e+01 5.53300000e-03 + 1.13700000e+01 3.79620000e-02 + 3.43500000e+00 1.49028000e-01 + + 1.18200000e+00 1.00000000e+00 + + 4.17300000e-01 1.00000000e+00 + + 1.42800000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 18-35 D 0.0000 0.0000 -1.0401 2.83700000e+00 1.00000000e+00 + + 9.68000000e-01 1.00000000e+00 + + 3.35000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 36-55 F 0.0000 0.0000 -1.0401 2.02700000e+00 1.00000000e+00 + + 6.85000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 56-70 G 0.0000 0.0000 -1.0401 1.42700000e+00 1.00000000e+00 + + +----------------------------------------------------------------------- + 71-75 S 0.0000 0.0000 1.0401 4.58400000e+04 9.20000000e-05 + 6.86800000e+03 7.17000000e-04 + 1.56300000e+03 3.74900000e-03 + 4.42400000e+02 1.55320000e-02 + 1.44300000e+02 5.31460000e-02 + 5.21800000e+01 1.46787000e-01 + 2.03400000e+01 3.04663000e-01 + 8.38100000e+00 3.97684000e-01 + 3.52900000e+00 2.17641000e-01 + + 4.58400000e+04 -2.00000000e-05 + 6.86800000e+03 -1.59000000e-04 + 1.56300000e+03 -8.24000000e-04 + 4.42400000e+02 -3.47800000e-03 + 1.44300000e+02 -1.19660000e-02 + 5.21800000e+01 -3.53880000e-02 + 2.03400000e+01 -8.00770000e-02 + 8.38100000e+00 -1.46722000e-01 + 3.52900000e+00 -1.16360000e-01 + + 1.05400000e+00 1.00000000e+00 + + 4.11800000e-01 1.00000000e+00 + + 1.55200000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 76-87 P 0.0000 0.0000 1.0401 4.93300000e+01 5.53300000e-03 + 1.13700000e+01 3.79620000e-02 + 3.43500000e+00 1.49028000e-01 + + 1.18200000e+00 1.00000000e+00 + + 4.17300000e-01 1.00000000e+00 + + 1.42800000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 88-105D 0.0000 0.0000 1.0401 2.83700000e+00 1.00000000e+00 + + 9.68000000e-01 1.00000000e+00 + + 3.35000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +106-125F 0.0000 0.0000 1.0401 2.02700000e+00 1.00000000e+00 + + 6.85000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +126-140G 0.0000 0.0000 1.0401 1.42700000e+00 1.00000000e+00 + + +----------------------------------------------------------------------- + +465 significant shell pairs computed in 0.558153 seconds +1 +2 +3 +4 +5 +8 +11 +14 +17 +23 +29 +35 +45 +55 +70 +71 +72 +73 +74 +75 +78 +81 +84 +87 +93 +99 +105 +115 +125 +Computed ERIs in 47.758861 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 18.083 seconds + + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 1 | -77.8573567828 | 1.569834 | 0.004267 | + | 2 | -125.0130109465 | 1.152733 | 0.229183 | + | 3 | -108.4915724871 | 0.153661 | 0.746109 | + | 4 | -108.9061062401 | 0.035604 | 0.763479 | + | 5 | -108.9793128092 | 0.004943 | 0.762458 | + | 6 | -108.9932664776 | 0.000872 | 0.762879 | + | 7 | -108.9909808387 | 0.000099 | 0.762853 | + | 8 | -108.9907748977 | 0.000018 | 0.762848 | + | 9 | -108.9907372921 | 0.000001 | 0.762848 | + | 10 | -108.9907409861 | 0.000000 | 0.762848 | + | 11 | -108.9907396024 | 0.000000 | 0.762848 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -194.1503256020 + Kinetic energy = 108.7470778654 + Potential energy = -302.8974034674 + ----------------------------------------- + Two-electron energy = 61.6038488182 + Coulomb energy = 74.7043365433 + Exchange energy = -13.1004877251 + ----------------------------------------- + Electronic energy = -132.5464767839 + Nuclear repulsion = 23.5557371815 + Hartree-Fock energy = -108.9907396024 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1.04679417 + 22 1.04679417 + 23 1.09154321 + 24 1.13180323 + 25 1.13180323 + 26 1.24846056 + 27 1.26461523 + 28 1.34597195 + 29 1.34597195 + 30 1.35268426 + 31 1.35268426 + 32 1.59831455 + 33 1.66763010 + 34 1.69606865 + 35 1.69606865 + 36 2.45438663 + 37 2.45438663 + 38 2.51861590 + 39 2.51861590 + 40 2.63992239 + 41 2.67267011 + 42 2.67267011 + 43 2.72309940 + 44 2.94948633 + 45 2.94948633 + 46 2.96393555 + 47 2.96393555 + 48 2.98576369 + 49 2.98576369 + 50 3.04837104 + 51 3.10433808 + 52 3.10433808 + 53 3.15154816 + 54 3.15154816 + 55 3.25595520 + 56 3.40460949 + 57 3.40910618 + 58 3.40910618 + 59 3.48035534 + 60 3.61402551 + 61 3.61402551 + 62 3.69711132 + 63 3.69711132 + 64 4.64440287 + 65 4.68314943 + 66 4.93401542 + 67 4.93401542 + 68 6.08942686 + 69 6.61299437 + 70 6.65539587 + 71 6.65539587 + 72 6.89890589 + 73 6.94578642 + 74 6.94578642 + 75 7.03382554 + 76 7.03382554 + 77 7.29171558 + 78 7.29171558 + 79 7.31635567 + 80 7.34082656 + 81 7.34082656 + 82 7.68543480 + 83 7.68543480 + 84 8.18331815 + 85 8.18331815 + 86 8.30719002 + 87 8.64272992 + 88 8.64272992 + 89 8.69453020 + 90 8.69453020 + 91 8.71379632 + 92 8.71379632 + 93 8.77819927 + 94 8.77819927 + 95 8.79706974 + 96 8.79706974 + 97 8.90606728 + 98 8.90606728 + 99 8.93174474 + 100 8.97638893 + 101 8.97638893 + 102 8.98944632 + 103 8.98944632 + 104 8.99897054 + 105 9.03039183 + 106 9.36435765 + 107 9.36435765 + 108 9.87770104 + 109 9.87770104 + 110 10.30335578 + 111 10.30335578 + 112 10.47570828 + 113 10.47570828 + 114 10.49519720 + 115 10.52187164 + 116 10.52187164 + 117 11.21437524 + 118 11.21437524 + 119 11.53404647 + 120 11.88648032 + 121 11.88648032 + 122 12.41147005 + 123 12.41147005 + 124 13.74015438 + 125 15.25797188 + 126 15.66154391 + 127 17.13122634 + 128 18.14621616 + 129 18.14621616 + 130 20.66190097 + 131 25.90565003 + 132 25.90565003 + 133 26.66019242 + 134 26.66019242 + 135 27.27831532 + 136 28.17434486 + 137 28.31339021 + 138 29.20148243 + 139 80.02880108 + 140 84.75153432 + + Total CPU time for RHF = 5.671 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 183.205 seconds + + + ************************************************ + | One-shot G0W0 calculation | + ************************************************ + + + + + + *** Quasiparticle energies obtained by linearization *** + + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.762848 | 20.758145 | + | 2 | 0.800537 | 21.783717 | + | 3 | 0.800537 | 21.783717 | + | 4 | 0.831235 | 22.619053 | + | 5 | 0.831235 | 22.619053 | + | 6 | 0.900735 | 24.510251 | + | 7 | 0.900735 | 24.510251 | + | 8 | 0.907389 | 24.691306 | + | 9 | 0.907389 | 24.691306 | + | 10 | 0.929400 | 25.290271 | + | 11 | 0.937387 | 25.507600 | + | 12 | 0.938105 | 25.527144 | + | 13 | 0.964506 | 26.245544 | + | 14 | 0.975923 | 26.556211 | + | 15 | 0.975923 | 26.556211 | + | 16 | 0.993877 | 27.044765 | + | 17 | 0.993877 | 27.044765 | + | 18 | 0.999018 | 27.184668 | + | 19 | 0.999018 | 27.184668 | + | 20 | 1.019332 | 27.737424 | + | 21 | 1.024775 | 27.885545 | + | 22 | 1.024775 | 27.885545 | + | 23 | 1.046092 | 28.465601 | + | 24 | 1.079968 | 29.387436 | + | 25 | 1.119073 | 30.451524 | + | 26 | 1.125035 | 30.613765 | + | 27 | 1.136491 | 30.925495 | + | 28 | 1.136491 | 30.925495 | + | 29 | 1.144327 | 31.138729 | + | 30 | 1.144327 | 31.138729 | + | 31 | 1.164351 | 31.683593 | + | 32 | 1.164351 | 31.683593 | + ------------------------------------------------------------- + + ------------------------------------------------------------------------------- + One-shot G0W0 calculation + ------------------------------------------------------------------------------- + | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | + ------------------------------------------------------------------------------- + | 1 | -426.782419 | 12.954977 | 0.828663 | -416.047105 | + | 2 | -426.687758 | 12.957809 | 0.826078 | -415.983593 | + | 3 | -39.958528 | 4.439919 | 0.718100 | -36.770222 | + | 4 | -21.221132 | 1.325751 | 0.909757 | -20.015021 | + | 5 | -17.245008 | 0.777205 | 0.928048 | -16.523725 | + | 6 | -16.664387 | -0.619706 | 0.940437 | -17.247182 | + | 7 | -16.664387 | -0.619706 | 0.940437 | -17.247182 | + | 8 | 4.093758 | -1.346594 | 0.955517 | 2.807065 | + | 9 | 4.093758 | -1.346594 | 0.955517 | 2.807066 | + | 10 | 7.682231 | -0.669396 | 0.981882 | 7.024964 | + | 11 | 7.690676 | -0.489454 | 0.986988 | 7.207591 | + | 12 | 9.581157 | -0.690178 | 0.984360 | 8.901774 | + | 13 | 9.581157 | -0.690178 | 0.984360 | 8.901774 | + | 14 | 10.735219 | -0.524917 | 0.986753 | 10.217255 | + | 15 | 13.949379 | -1.290979 | 0.964731 | 12.703931 | + | 16 | 13.949379 | -1.290979 | 0.964731 | 12.703931 | + | 17 | 15.730065 | -0.588677 | 0.982800 | 15.151513 | + | 18 | 20.823939 | -1.297298 | 0.961883 | 19.576091 | + | 19 | 20.823939 | -1.297298 | 0.961883 | 19.576091 | + | 20 | 23.953562 | -2.165711 | 0.947627 | 21.901277 | + | 21 | 28.484720 | -3.105732 | 0.430236 | 27.148523 | + | 22 | 28.484720 | -3.105732 | 0.430236 | 27.148523 | + | 23 | 29.702404 | -1.484700 | 0.950333 | 28.291444 | + | 24 | 30.797935 | -3.575379 | 0.243302 | 29.928039 | + | 25 | 30.797935 | -3.575379 | 0.243302 | 29.928039 | + | 26 | 33.972342 | -1.843804 | 0.717266 | 32.649845 | + | 27 | 34.411933 | -2.459074 | 0.734402 | 32.605984 | + | 28 | 36.625762 | -2.998083 | 0.561058 | 34.943664 | + | 29 | 36.625762 | -2.998083 | 0.561058 | 34.943664 | + | 30 | 36.808413 | -1.585247 | 0.761148 | 35.601806 | + | 31 | 36.808413 | -1.585247 | 0.761148 | 35.601806 | + | 32 | 43.492354 | -1.762187 | 0.221448 | 43.102122 | + | 33 | 45.378526 | -1.569419 | 0.759173 | 44.187065 | + | 34 | 46.152379 | -1.030874 | 0.528388 | 45.607678 | + | 35 | 46.152379 | -1.030874 | 0.528388 | 45.607678 | + | 36 | 66.787262 | -3.958673 | 0.330892 | 65.477368 | + | 37 | 66.787262 | -3.958673 | 0.330892 | 65.477368 | + | 38 | 68.535029 | -7.255414 | 0.054004 | 68.143205 | + | 39 | 68.535029 | -7.255414 | 0.054004 | 68.143205 | + | 40 | 71.835947 | -3.901008 | 0.136566 | 71.303201 | + | 41 | 72.727058 | 0.952393 | 0.094345 | 72.816912 | + | 42 | 72.727058 | 0.952393 | 0.094345 | 72.816912 | + | 43 | 74.099309 | -2.205921 | 0.502138 | 72.991632 | + | 44 | 80.259611 | 0.340158 | 0.242594 | 80.342131 | + | 45 | 80.259611 | 0.340158 | 0.242594 | 80.342131 | + | 46 | 80.652794 | -3.305636 | 0.239169 | 79.862189 | + | 47 | 80.652794 | -3.305636 | 0.239169 | 79.862189 | + | 48 | 81.246768 | -2.172793 | 0.289103 | 80.618607 | + | 49 | 81.246768 | -2.172793 | 0.289103 | 80.618607 | + | 50 | 82.950401 | -2.202855 | 0.299607 | 82.290410 | + | 51 | 84.473342 | -4.417711 | 0.355782 | 82.901601 | + | 52 | 84.473342 | -4.417711 | 0.355782 | 82.901601 | + | 53 | 85.757994 | -3.015453 | 0.220027 | 85.094513 | + | 54 | 85.757994 | -3.015453 | 0.220027 | 85.094513 | + | 55 | 88.599054 | -3.184994 | 0.211532 | 87.925324 | + | 56 | 92.644143 | -0.850228 | 0.116045 | 92.545479 | + | 57 | 92.766504 | -3.807269 | 0.197225 | 92.015617 | + | 58 | 92.766504 | -3.807269 | 0.197225 | 92.015617 | + | 59 | 94.705293 | -0.056547 | 0.205617 | 94.693666 | + | 60 | 98.342643 | -2.438958 | 0.298299 | 97.615105 | + | 61 | 98.342643 | -2.438958 | 0.298299 | 97.615105 | + | 62 | 100.603523 | -3.970694 | 0.174164 | 99.911972 | + | 63 | 100.603523 | -3.970694 | 0.174164 | 99.911972 | + | 64 | 126.380639 | 3.184118 | 0.034606 | 126.490830 | + | 65 | 127.434987 | -0.608785 | 0.110219 | 127.367887 | + | 66 | 134.261398 | -0.148505 | 0.044462 | 134.254795 | + | 67 | 134.261398 | -0.148505 | 0.044462 | 134.254795 | + | 68 | 165.701745 | 3.014582 | 0.030082 | 165.792430 | + | 69 | 179.948743 | -6.601269 | 0.027372 | 179.768054 | + | 70 | 181.102546 | -3.234592 | 0.145486 | 180.631960 | + | 71 | 181.102546 | -3.234592 | 0.145486 | 180.631960 | + | 72 | 187.728791 | -2.967552 | 0.185993 | 187.176847 | + | 73 | 189.004475 | -7.901187 | 0.022055 | 188.830219 | + | 74 | 189.004475 | -7.901187 | 0.022055 | 188.830219 | + | 75 | 191.400142 | 5.915620 | 0.064261 | 191.780287 | + | 76 | 191.400142 | 5.915620 | 0.064261 | 191.780287 | + | 77 | 198.417687 | -3.014860 | 0.161212 | 197.931656 | + | 78 | 198.417687 | -3.014859 | 0.161212 | 197.931656 | + | 79 | 199.088179 | -2.014699 | 0.078901 | 198.929217 | + | 80 | 199.754065 | -3.675085 | 0.098071 | 199.393647 | + | 81 | 199.754065 | -3.675085 | 0.098071 | 199.393647 | + | 82 | 209.131333 | -2.988376 | 0.203778 | 208.522368 | + | 83 | 209.131333 | -2.988376 | 0.203778 | 208.522368 | + | 84 | 222.679429 | -0.930078 | 0.282269 | 222.416897 | + | 85 | 222.679429 | -0.930078 | 0.282269 | 222.416897 | + | 86 | 226.050154 | -2.370729 | 0.140917 | 225.716078 | + | 87 | 235.180660 | -0.215599 | 0.073878 | 235.164732 | + | 88 | 235.180660 | -0.215599 | 0.073878 | 235.164732 | + | 89 | 236.590218 | -5.186298 | 0.258452 | 235.249810 | + | 90 | 236.590218 | -5.186298 | 0.258452 | 235.249810 | + | 91 | 237.114475 | -8.397963 | 0.021193 | 236.936499 | + | 92 | 237.114475 | -8.397963 | 0.021193 | 236.936499 | + | 93 | 238.866969 | -2.533117 | 0.297613 | 238.113082 | + | 94 | 238.866969 | -2.533117 | 0.297613 | 238.113082 | + | 95 | 239.380461 | -4.719977 | 0.126955 | 238.781235 | + | 96 | 239.380461 | -4.719977 | 0.126955 | 238.781235 | + | 97 | 242.346435 | -4.659668 | 0.194915 | 241.438194 | + | 98 | 242.346435 | -4.659668 | 0.194915 | 241.438194 | + | 99 | 243.045154 | 0.057328 | 0.049476 | 243.047990 | + | 100 | 244.259984 | -13.776136 | 0.051123 | 243.555701 | + | 101 | 244.259984 | -13.776136 | 0.051123 | 243.555701 | + | 102 | 244.615294 | -6.306810 | 0.110498 | 243.918403 | + | 103 | 244.615294 | -6.306810 | 0.110498 | 243.918403 | + | 104 | 244.874461 | -4.750757 | 0.121211 | 244.298616 | + | 105 | 245.729478 | -3.273383 | 0.264280 | 244.864390 | + | 106 | 254.817151 | -5.213760 | 0.373743 | 252.868544 | + | 107 | 254.817151 | -5.213760 | 0.373743 | 252.868544 | + | 108 | 268.785936 | -1.084513 | 0.126189 | 268.649082 | + | 109 | 268.785936 | -1.084513 | 0.126189 | 268.649082 | + | 110 | 280.368591 | 8.207464 | 0.018748 | 280.522469 | + | 111 | 280.368591 | 8.207464 | 0.018748 | 280.522469 | + | 112 | 285.058542 | -3.522439 | 0.165099 | 284.476989 | + | 113 | 285.058542 | -3.522439 | 0.165099 | 284.476989 | + | 114 | 285.588862 | 0.612093 | 0.141557 | 285.675508 | + | 115 | 286.314711 | -4.642584 | 0.139852 | 285.665437 | + | 116 | 286.314711 | -4.642584 | 0.139852 | 285.665437 | + | 117 | 305.158694 | -2.191930 | 0.138824 | 304.854400 | + | 118 | 305.158694 | -2.191930 | 0.138824 | 304.854400 | + | 119 | 313.857391 | -1.948515 | 0.027208 | 313.804375 | + | 120 | 323.447605 | -0.186051 | 0.275356 | 323.396374 | + | 121 | 323.447605 | -0.186051 | 0.275356 | 323.396374 | + | 122 | 337.733303 | 0.074936 | 0.129554 | 337.743011 | + | 123 | 337.733303 | 0.074936 | 0.129554 | 337.743011 | + | 124 | 373.888645 | -0.311444 | 0.084101 | 373.862452 | + | 125 | 415.190563 | -5.769453 | 0.082681 | 414.713538 | + | 126 | 426.172317 | -6.105715 | 0.116576 | 425.460539 | + | 127 | 466.164413 | -1.465375 | 0.234283 | 465.821101 | + | 128 | 493.783693 | -0.253097 | 0.267157 | 493.716076 | + | 129 | 493.783693 | -0.253097 | 0.267157 | 493.716076 | + | 130 | 562.238963 | -5.594868 | 0.035705 | 562.039198 | + | 131 | 704.928643 | -4.711314 | 0.398118 | 703.052983 | + | 132 | 704.928643 | -4.711314 | 0.398118 | 703.052983 | + | 133 | 725.460787 | -8.714133 | 0.161496 | 724.053486 | + | 134 | 725.460787 | -8.714133 | 0.161496 | 724.053486 | + | 135 | 742.280768 | -6.502840 | 0.227060 | 740.804235 | + | 136 | 766.662974 | -5.883642 | 0.041708 | 766.417581 | + | 137 | 770.446590 | -6.702723 | 0.110271 | 769.707476 | + | 138 | 794.612811 | -10.871886 | 0.095104 | 793.578854 | + | 139 | 2177.694599 | -7.186444 | 0.925132 | 2171.046190 | + | 140 | 2306.206716 | -17.780384 | 0.092923 | 2304.554513 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -17.247182 + G0W0 LUMO energy (eV): 2.807065 + G0W0 HOMO-LUMO gap (eV): 20.054247 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.5829387100 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.5829387100 + Tr@RPA@G0W0 total energy = -109.5736783123 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.355946 | 9.685779 | + | 2 | 0.367758 | 10.007210 | + | 3 | 0.367758 | 10.007210 | + | 4 | 0.379840 | 10.335972 | + | 5 | 0.379840 | 10.335972 | + | 6 | 0.541040 | 14.722453 | + | 7 | 0.541040 | 14.722453 | + | 8 | 0.543793 | 14.797373 | + | 9 | 0.616527 | 16.776552 | + | 10 | 0.622249 | 16.932260 | + | 11 | 0.622249 | 16.932260 | + | 12 | 0.635230 | 17.285500 | + | 13 | 0.666459 | 18.135272 | + | 14 | 0.666459 | 18.135272 | + | 15 | 0.668512 | 18.191136 | + | 16 | 0.668512 | 18.191136 | + | 17 | 0.686665 | 18.685114 | + | 18 | 0.686665 | 18.685114 | + | 19 | 0.687700 | 18.713276 | + | 20 | 0.699700 | 19.039820 | + | 21 | 0.746523 | 20.313934 | + | 22 | 0.754480 | 20.530451 | + | 23 | 0.754480 | 20.530452 | + | 24 | 0.771527 | 20.994310 | + | 25 | 0.779842 | 21.220580 | + | 26 | 0.779842 | 21.220580 | + | 27 | 0.796591 | 21.676349 | + | 28 | 0.816235 | 22.210893 | + | 29 | 0.816235 | 22.210893 | + | 30 | 0.824330 | 22.431174 | + | 31 | 0.825333 | 22.458443 | + | 32 | 0.825333 | 22.458443 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 9.685779 eV + -------------------------------- + 6 -> 9 = -0.492360 + 6 -> 16 = 0.087936 + 7 -> 8 = -0.492360 + 7 -> 15 = -0.087936 + + -------------------------------- + Excitation n. 2: 10.007210 eV + -------------------------------- + 5 -> 8 = -0.697888 + 5 -> 15 = -0.106036 + + -------------------------------- + Excitation n. 3: 10.007210 eV + -------------------------------- + 5 -> 9 = -0.697888 + 5 -> 16 = 0.106036 + + -------------------------------- + Excitation n. 4: 10.335972 eV + -------------------------------- + 6 -> 8 = -0.464938 + 6 -> 9 = -0.167699 + 7 -> 8 = 0.167699 + 7 -> 9 = -0.464938 + + -------------------------------- + Excitation n. 5: 10.335972 eV + -------------------------------- + 6 -> 8 = 0.167699 + 6 -> 9 = -0.464938 + 7 -> 8 = 0.464938 + 7 -> 9 = 0.167699 + + -------------------------------- + Excitation n. 6: 14.722453 eV + -------------------------------- + 4 -> 8 = 0.699186 + + -------------------------------- + Excitation n. 7: 14.722453 eV + -------------------------------- + 4 -> 9 = 0.699186 + + -------------------------------- + Excitation n. 8: 14.797373 eV + -------------------------------- + 4 -> 10 = -0.161021 + 5 -> 11 = -0.073969 + 6 -> 8 = -0.485974 + 7 -> 9 = 0.485974 + 6 <- 8 = 0.087877 + 7 <- 9 = -0.087877 + + -------------------------------- + Excitation n. 9: 16.776552 eV + -------------------------------- + 5 -> 10 = 0.693837 + 5 -> 14 = 0.096552 + + -------------------------------- + Excitation n. 10: 16.932260 eV + -------------------------------- + 7 -> 10 = 0.700744 + 7 -> 14 = 0.083400 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 20.054247 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 9.685779 9.248145 -0.437634 1.028770 + 2 10.007210 9.591405 -0.415805 1.030544 + 3 10.007210 9.591405 -0.415805 1.030544 + 4 10.335972 9.925288 -0.410684 1.029991 + 5 10.335972 9.925288 -0.410684 1.029991 + 6 14.722453 14.434693 -0.287760 1.026960 + 7 14.722453 14.434693 -0.287760 1.026960 + 8 14.797373 14.591018 -0.206355 1.030009 + 9 16.776552 16.714914 -0.061638 1.007076 + 10 16.932260 16.845242 -0.087017 1.008333 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.279021 | 7.592556 | + | 2 | 0.302948 | 8.243646 | + | 3 | 0.302948 | 8.243646 | + | 4 | 0.316656 | 8.616659 | + | 5 | 0.316656 | 8.616659 | + | 6 | 0.355946 | 9.685779 | + | 7 | 0.424481 | 11.550721 | + | 8 | 0.424481 | 11.550721 | + | 9 | 0.570140 | 15.514303 | + | 10 | 0.597919 | 16.270217 | + | 11 | 0.597919 | 16.270217 | + | 12 | 0.602165 | 16.385742 | + | 13 | 0.654373 | 17.806408 | + | 14 | 0.654373 | 17.806408 | + | 15 | 0.657002 | 17.877944 | + | 16 | 0.658731 | 17.924987 | + | 17 | 0.658731 | 17.924987 | + | 18 | 0.671511 | 18.272744 | + | 19 | 0.671511 | 18.272744 | + | 20 | 0.684581 | 18.628402 | + | 21 | 0.687700 | 18.713276 | + | 22 | 0.707013 | 19.238815 | + | 23 | 0.741979 | 20.190283 | + | 24 | 0.741979 | 20.190283 | + | 25 | 0.762325 | 20.743919 | + | 26 | 0.762325 | 20.743919 | + | 27 | 0.773812 | 21.056509 | + | 28 | 0.798657 | 21.732574 | + | 29 | 0.811087 | 22.070793 | + | 30 | 0.811087 | 22.070793 | + | 31 | 0.812949 | 22.121465 | + | 32 | 0.812949 | 22.121465 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 7.592556 eV + -------------------------------- + 6 -> 8 = -0.490478 + 6 -> 15 = -0.114214 + 7 -> 9 = 0.490478 + 7 -> 16 = -0.114214 + + -------------------------------- + Excitation n. 2: 8.243646 eV + -------------------------------- + 5 -> 8 = 0.694844 + 5 -> 15 = 0.130503 + + -------------------------------- + Excitation n. 3: 8.243646 eV + -------------------------------- + 5 -> 9 = -0.694844 + 5 -> 16 = 0.130503 + + -------------------------------- + Excitation n. 4: 8.616659 eV + -------------------------------- + 6 -> 8 = 0.489261 + 6 -> 15 = 0.100718 + 7 -> 9 = 0.489261 + 7 -> 16 = -0.100718 + + -------------------------------- + Excitation n. 5: 8.616659 eV + -------------------------------- + 6 -> 9 = 0.489261 + 6 -> 16 = -0.100718 + 7 -> 8 = -0.489262 + 7 -> 15 = -0.100718 + + -------------------------------- + Excitation n. 6: 9.685779 eV + -------------------------------- + 6 -> 9 = 0.492360 + 6 -> 16 = -0.087936 + 7 -> 8 = 0.492360 + 7 -> 15 = 0.087936 + + -------------------------------- + Excitation n. 7: 11.550721 eV + -------------------------------- + 4 -> 8 = -0.693244 + 4 -> 15 = -0.133094 + + -------------------------------- + Excitation n. 8: 11.550721 eV + -------------------------------- + 4 -> 9 = 0.693244 + 4 -> 16 = -0.133094 + + -------------------------------- + Excitation n. 9: 15.514303 eV + -------------------------------- + 4 -> 11 = -0.118205 + 5 -> 10 = -0.678753 + 6 -> 12 = -0.097193 + 7 -> 13 = 0.097193 + + -------------------------------- + Excitation n. 10: 16.270217 eV + -------------------------------- + 5 -> 13 = 0.130816 + 7 -> 10 = -0.679893 + 7 -> 14 = -0.121147 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 20.054247 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 7.592556 6.968444 -0.624112 1.031311 + 2 8.243646 7.703182 -0.540463 1.030389 + 3 8.243646 7.703182 -0.540463 1.030389 + 4 8.616659 8.071609 -0.545050 1.030185 + 5 8.616659 8.071609 -0.545050 1.030185 + 6 9.685779 9.248145 -0.437634 1.028770 + 7 11.550721 11.013962 -0.536759 1.029569 + 8 11.550721 11.013962 -0.536759 1.029569 + 9 15.514303 15.303714 -0.210589 1.014381 + 10 16.270217 16.141376 -0.128841 1.009818 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@G0W0 correlation energy (singlet) = -0.4283876827 + Tr@BSE@G0W0 correlation energy (triplet) = -0.1128601837 + Tr@BSE@G0W0 correlation energy = -0.5412478664 + Tr@BSE@G0W0 total energy = -109.5319874688 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 842.262 seconds + + Total CPU time for QuAcK = 1052.674 seconds + diff --git a/Data/N2_VTZ.out b/Data/N2_VTZ.out new file mode 100644 index 0000000..445d996 --- /dev/null +++ b/Data/N2_VTZ.out @@ -0,0 +1,1815 @@ + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 2 + ---------------------- + + ---------------------- +Number of spin-up electron 7 +Number of spin-down electron 7 + Total number of electron 14 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200 + Atom n. 2 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 1.0400863200 + + ------------------ + Nuclear repulsion energy = 23.5557371815 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 10 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 11420.0000000000 0.0005230000 + 1712.0000000000 0.0040450000 + 389.3000000000 0.0207750000 + 110.0000000000 0.0807270000 + 35.5700000000 0.2330740000 + 12.5400000000 0.4335010000 + 4.6440000000 0.3474720000 + 0.5118000000 -0.0085080000 + s-type shell with K = 8 + Exponents Contraction + 11420.0000000000 -0.0001150000 + 1712.0000000000 -0.0008950000 + 389.3000000000 -0.0046240000 + 110.0000000000 -0.0185280000 + 35.5700000000 -0.0573390000 + 12.5400000000 -0.1320760000 + 4.6440000000 -0.1725100000 + 0.5118000000 0.5999440000 + s-type shell with K = 1 + Exponents Contraction + 1.2930000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1787000000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 26.6300000000 0.0146700000 + 5.9480000000 0.0917640000 + 1.7420000000 0.2986830000 + p-type shell with K = 1 + Exponents Contraction + 0.5550000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1725000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.6540000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.4690000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 1.0930000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 10 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 11420.0000000000 0.0005230000 + 1712.0000000000 0.0040450000 + 389.3000000000 0.0207750000 + 110.0000000000 0.0807270000 + 35.5700000000 0.2330740000 + 12.5400000000 0.4335010000 + 4.6440000000 0.3474720000 + 0.5118000000 -0.0085080000 + s-type shell with K = 8 + Exponents Contraction + 11420.0000000000 -0.0001150000 + 1712.0000000000 -0.0008950000 + 389.3000000000 -0.0046240000 + 110.0000000000 -0.0185280000 + 35.5700000000 -0.0573390000 + 12.5400000000 -0.1320760000 + 4.6440000000 -0.1725100000 + 0.5118000000 0.5999440000 + s-type shell with K = 1 + Exponents Contraction + 1.2930000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1787000000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 26.6300000000 0.0146700000 + 5.9480000000 0.0917640000 + 1.7420000000 0.2986830000 + p-type shell with K = 1 + Exponents Contraction + 0.5550000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1725000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.6540000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.4690000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 1.0930000000 1.0000000000 + ------------------ + Number of shells 20 + ------------------ + + ------------------ + Number of basis functions 70 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 7 N 0.000000 0.000000 -0.550390 + 2 7 N 0.000000 0.000000 0.550390 +----------------------------------------------------------------------- + + +Nuclear repulsion : +23.555735477 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-4 S 0.0000 0.0000 -1.0401 1.14200000e+04 5.23000000e-04 + 1.71200000e+03 4.04500000e-03 + 3.89300000e+02 2.07750000e-02 + 1.10000000e+02 8.07270000e-02 + 3.55700000e+01 2.33074000e-01 + 1.25400000e+01 4.33501000e-01 + 4.64400000e+00 3.47472000e-01 + 5.11800000e-01 -8.50800000e-03 + + 1.14200000e+04 -1.15000000e-04 + 1.71200000e+03 -8.95000000e-04 + 3.89300000e+02 -4.62400000e-03 + 1.10000000e+02 -1.85280000e-02 + 3.55700000e+01 -5.73390000e-02 + 1.25400000e+01 -1.32076000e-01 + 4.64400000e+00 -1.72510000e-01 + 5.11800000e-01 5.99944000e-01 + + 1.29300000e+00 1.00000000e+00 + + 1.78700000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 5-13 P 0.0000 0.0000 -1.0401 2.66300000e+01 1.46700000e-02 + 5.94800000e+00 9.17640000e-02 + 1.74200000e+00 2.98683000e-01 + + 5.55000000e-01 1.00000000e+00 + + 1.72500000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 14-25 D 0.0000 0.0000 -1.0401 1.65400000e+00 1.00000000e+00 + + 4.69000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 26-35 F 0.0000 0.0000 -1.0401 1.09300000e+00 1.00000000e+00 + + +----------------------------------------------------------------------- + 36-39 S 0.0000 0.0000 1.0401 1.14200000e+04 5.23000000e-04 + 1.71200000e+03 4.04500000e-03 + 3.89300000e+02 2.07750000e-02 + 1.10000000e+02 8.07270000e-02 + 3.55700000e+01 2.33074000e-01 + 1.25400000e+01 4.33501000e-01 + 4.64400000e+00 3.47472000e-01 + 5.11800000e-01 -8.50800000e-03 + + 1.14200000e+04 -1.15000000e-04 + 1.71200000e+03 -8.95000000e-04 + 3.89300000e+02 -4.62400000e-03 + 1.10000000e+02 -1.85280000e-02 + 3.55700000e+01 -5.73390000e-02 + 1.25400000e+01 -1.32076000e-01 + 4.64400000e+00 -1.72510000e-01 + 5.11800000e-01 5.99944000e-01 + + 1.29300000e+00 1.00000000e+00 + + 1.78700000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 40-48 P 0.0000 0.0000 1.0401 2.66300000e+01 1.46700000e-02 + 5.94800000e+00 9.17640000e-02 + 1.74200000e+00 2.98683000e-01 + + 5.55000000e-01 1.00000000e+00 + + 1.72500000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 49-60 D 0.0000 0.0000 1.0401 1.65400000e+00 1.00000000e+00 + + 4.69000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 61-70 F 0.0000 0.0000 1.0401 1.09300000e+00 1.00000000e+00 + + +----------------------------------------------------------------------- + +210 significant shell pairs computed in 0.080632 seconds +1 +2 +3 +4 +7 +10 +13 +19 +25 +35 +36 +37 +38 +39 +42 +45 +48 +54 +60 +Computed ERIs in 3.831351 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 1.112 seconds + + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 1 | -82.3044568777 | 1.483767 | 0.018127 | + | 2 | -119.0835344953 | 1.194854 | 0.281158 | + | 3 | -109.7069296212 | 0.166276 | 0.703259 | + | 4 | -109.5443735996 | 0.065441 | 0.770614 | + | 5 | -108.9929703778 | 0.005369 | 0.771067 | + | 6 | -108.9702964301 | 0.002159 | 0.770382 | + | 7 | -108.9826714448 | 0.000327 | 0.770395 | + | 8 | -108.9836720155 | 0.000041 | 0.770400 | + | 9 | -108.9834711587 | 0.000003 | 0.770399 | + | 10 | -108.9834823180 | 0.000001 | 0.770399 | + | 11 | -108.9834809587 | 0.000000 | 0.770399 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -194.1420745462 + Kinetic energy = 108.7204014412 + Potential energy = -302.8624759875 + ----------------------------------------- + Two-electron energy = 61.6028564060 + Coulomb energy = 74.7031120194 + Exchange energy = -13.1002556134 + ----------------------------------------- + Electronic energy = -132.5392181402 + Nuclear repulsion = 23.5557371815 + Hartree-Fock energy = -108.9834809587 + ----------------------------------------- + HF HOMO energy (eV) = -16.642013 + HF LUMO energy (eV) = 4.321617 + HF HOMO-LUMO gap (eV) = 20.963630 + ----------------------------------------- + + --------------------------------------- + MO coefficients + --------------------------------------- + 1 2 3 4 5 + 1 0.70418853 0.70423740 -0.02617844 -0.00217716 0.01137833 + 2 -0.00879875 -0.01028638 0.59967752 -0.64932401 0.26745215 + 3 0.03173423 0.03098347 0.08774307 -0.10613327 0.02626771 + 4 -0.00166187 -0.00447976 0.10532255 -0.27823693 0.29790701 + 5 0.00000000 0.00000000 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0.00000000 -2.13075866 0.00000000 0.00000000 0.91434345 + 61 3.27185707 0.00000000 -0.23804238 0.98685982 0.00000000 + 62 -0.35331891 0.00000000 -0.44133713 -0.10645579 0.00000000 + 63 0.00000000 -0.62762172 0.00000000 0.00000000 1.47710960 + 64 1.46321896 0.00000000 -0.10645579 0.44133713 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 1.17361204 0.00000000 0.28716081 -1.19049162 0.00000000 + 67 -0.79004510 0.00000000 -0.98685982 -0.23804238 0.00000000 + 68 0.00000000 -0.62762172 0.00000000 0.00000000 1.47710960 + 69 -0.28338843 0.00000000 1.19049162 0.28716081 0.00000000 + 70 0.00000000 -0.47383538 0.00000000 0.00000000 0.96421248 + 66 67 68 69 70 + 1 4.32561876 1.32647359 1.74052059 -2.61403782 7.21069214 + 2 14.22998812 4.08825870 9.04377011 -11.98922866 24.00185301 + 3 -2.35854556 -2.95670905 0.71046479 0.01525509 -0.76949212 + 4 1.68809870 5.37584296 0.88575241 -4.74213468 8.47640499 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 7 1.41280095 5.70372185 -0.63690160 -0.63501707 -4.89178655 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 10 -2.60560811 -11.22127765 0.56416349 0.95100892 16.10236620 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.06112692 1.56476140 0.03672444 -1.13286099 3.14205915 + 14 -1.53043795 -0.94146160 -2.14604681 2.48324263 -1.74247810 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 17 -1.53043795 -0.94146160 -2.14604681 2.48324263 -1.74247810 + 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 19 -1.29177794 0.66165812 -2.13809134 2.48448924 -0.98150617 + 20 -1.85614347 -2.41643095 -1.23348690 2.22316344 -1.98505782 + 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 22 0.00000000 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-2.48448924 0.98150617 + 55 -1.85614347 2.41643095 -1.23348690 -2.22316344 1.98505782 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 58 -1.85614347 2.41643095 -1.23348690 -2.22316344 1.98505782 + 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 60 -3.16244190 3.57796004 -0.97341995 -1.94967916 -4.32846872 + 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 63 -0.80798552 1.95354080 0.23533267 -0.24371433 -1.91109252 + 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 68 -0.80798552 1.95354080 0.23533267 -0.24371433 -1.91109252 + 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 70 -1.01473303 5.59311294 0.09276857 -0.53081909 -2.38291169 + + --------------------------------------- + MO energies + --------------------------------------- + 1 + 1 -15.68397386 + 2 -15.68049672 + 3 -1.46843561 + 4 -0.77927548 + 5 -0.63283370 + 6 -0.61158271 + 7 -0.61158271 + 8 0.15881649 + 9 0.15881649 + 10 0.40163407 + 11 0.41421380 + 12 0.52748383 + 13 0.52748383 + 14 0.54076992 + 15 0.70652080 + 16 0.70652080 + 17 0.72944244 + 18 1.04766437 + 19 1.04766437 + 20 1.05999174 + 21 1.33699456 + 22 1.33699456 + 23 1.51085516 + 24 1.51085516 + 25 1.59438083 + 26 1.86590758 + 27 1.93163335 + 28 1.93163335 + 29 2.02946093 + 30 2.27254297 + 31 2.59223567 + 32 2.59223567 + 33 2.99659994 + 34 3.13230879 + 35 3.13230879 + 36 3.82669115 + 37 3.82669115 + 38 3.95871145 + 39 3.95871145 + 40 3.98174228 + 41 3.98174228 + 42 4.44404643 + 43 4.44404643 + 44 4.52304611 + 45 4.53817552 + 46 4.77046051 + 47 4.77046051 + 48 4.82899332 + 49 4.82899332 + 50 4.90578556 + 51 4.90578556 + 52 4.96267713 + 53 5.30181683 + 54 5.30181683 + 55 5.39420175 + 56 5.39420175 + 57 5.48904632 + 58 5.48904632 + 59 5.67487514 + 60 6.14358053 + 61 6.14358053 + 62 6.28961415 + 63 6.85031840 + 64 6.85031840 + 65 7.16002432 + 66 8.73453724 + 67 10.77008751 + 68 11.59918439 + 69 12.11303980 + 70 21.52193573 + + Total CPU time for RHF = 0.346 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 4.502 seconds + + + ************************************************ + | One-shot G0W0 calculation | + ************************************************ + + + + + + *** Quasiparticle energies obtained by linearization *** + + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.770399 | 20.963630 | + | 2 | 0.812224 | 22.101742 | + | 3 | 0.812224 | 22.101742 | + | 4 | 0.842819 | 22.934276 | + | 5 | 0.842819 | 22.934276 | + | 6 | 0.990366 | 26.949235 | + | 7 | 1.023380 | 27.847577 | + | 8 | 1.023380 | 27.847577 | + | 9 | 1.034199 | 28.141999 | + | 10 | 1.034199 | 28.141999 | + | 11 | 1.035614 | 28.180492 | + | 12 | 1.035614 | 28.180492 | + | 13 | 1.062968 | 28.924829 | + | 14 | 1.069890 | 29.113194 | + | 15 | 1.139067 | 30.995579 | + | 16 | 1.159500 | 31.551614 | + | 17 | 1.159500 | 31.551614 | + | 18 | 1.168579 | 31.798661 | + | 19 | 1.168579 | 31.798662 | + | 20 | 1.175166 | 31.977898 | + | 21 | 1.175166 | 31.977898 | + | 22 | 1.185471 | 32.258301 | + | 23 | 1.196882 | 32.568814 | + | 24 | 1.206672 | 32.835212 | + | 25 | 1.315774 | 35.804036 | + | 26 | 1.315774 | 35.804036 | + | 27 | 1.318104 | 35.867423 | + | 28 | 1.336518 | 36.368518 | + | 29 | 1.341474 | 36.503358 | + | 30 | 1.341474 | 36.503358 | + | 31 | 1.343604 | 36.561338 | + | 32 | 1.347311 | 36.662189 | + ------------------------------------------------------------- + + ------------------------------------------------------------------------------- + One-shot G0W0 calculation + ------------------------------------------------------------------------------- + | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | + ------------------------------------------------------------------------------- + | 1 | -426.782667 | 13.533360 | 0.833545 | -415.502004 | + | 2 | -426.688049 | 13.505069 | 0.833791 | -415.427643 | + | 3 | -39.958168 | 4.570567 | 0.738808 | -36.581397 | + | 4 | -21.205166 | 1.490302 | 0.912649 | -19.845043 | + | 5 | -17.220282 | 0.957128 | 0.931123 | -16.329078 | + | 6 | -16.642013 | -0.445406 | 0.943919 | -17.062440 | + | 7 | -16.642013 | -0.445406 | 0.943919 | -17.062440 | + | 8 | 4.321617 | -1.225976 | 0.955463 | 3.150242 | + | 9 | 4.321617 | -1.225976 | 0.955463 | 3.150242 | + | 10 | 10.929020 | -0.802625 | 0.978843 | 10.143376 | + | 11 | 11.271332 | -0.677416 | 0.982169 | 10.605995 | + | 12 | 14.353566 | -1.065152 | 0.975904 | 13.314080 | + | 13 | 14.353566 | -1.065152 | 0.975904 | 13.314080 | + | 14 | 14.715099 | -0.713826 | 0.980698 | 14.015051 | + | 15 | 19.225410 | -1.804522 | 0.949854 | 17.511378 | + | 16 | 19.225410 | -1.804522 | 0.949854 | 17.511378 | + | 17 | 19.849140 | -0.916361 | 0.971264 | 18.959111 | + | 18 | 28.508400 | -1.046108 | 0.704564 | 27.771349 | + | 19 | 28.508400 | -1.046108 | 0.704564 | 27.771349 | + | 20 | 28.843844 | -2.856975 | 0.911659 | 26.239258 | + | 21 | 36.381475 | -2.162150 | 0.560862 | 35.168807 | + | 22 | 36.381475 | -2.162150 | 0.560862 | 35.168807 | + | 23 | 41.112463 | -2.255244 | 0.853205 | 39.188277 | + | 24 | 41.112463 | -2.255244 | 0.853205 | 39.188277 | + | 25 | 43.385312 | -2.376992 | 0.304077 | 42.662524 | + | 26 | 50.773932 | -3.195835 | 0.279189 | 49.881688 | + | 27 | 52.562421 | -2.992977 | 0.553979 | 50.904375 | + | 28 | 52.562421 | -2.992977 | 0.553979 | 50.904375 | + | 29 | 55.224445 | -5.298389 | 0.136386 | 54.501818 | + | 30 | 61.839044 | -2.745417 | 0.081091 | 61.616416 | + | 31 | 70.538325 | -5.744135 | 0.194765 | 69.419568 | + | 32 | 70.538326 | -5.744135 | 0.194765 | 69.419568 | + | 33 | 81.541638 | -2.680653 | 0.181757 | 81.054411 | + | 34 | 85.234464 | -7.063990 | 0.204954 | 83.786671 | + | 35 | 85.234464 | -7.063990 | 0.204954 | 83.786671 | + | 36 | 104.129570 | -2.911242 | 0.139615 | 103.723117 | + | 37 | 104.129570 | -2.911242 | 0.139615 | 103.723117 | + | 38 | 107.722025 | 0.219160 | 0.356736 | 107.800207 | + | 39 | 107.722025 | 0.219160 | 0.356736 | 107.800207 | + | 40 | 108.348726 | -3.428376 | 0.233527 | 107.548109 | + | 41 | 108.348726 | -3.428376 | 0.233527 | 107.548109 | + | 42 | 120.928663 | -2.478034 | 0.324866 | 120.123633 | + | 43 | 120.928663 | -2.478034 | 0.324866 | 120.123633 | + | 44 | 123.078354 | -2.692674 | 0.453735 | 121.856592 | + | 45 | 123.490046 | -2.587678 | 0.181541 | 123.020276 | + | 46 | 129.810842 | -2.082308 | 0.076939 | 129.650632 | + | 47 | 129.810842 | -2.082308 | 0.076939 | 129.650632 | + | 48 | 131.403601 | -3.903954 | 0.512707 | 129.402015 | + | 49 | 131.403601 | -3.903954 | 0.512707 | 129.402015 | + | 50 | 133.493225 | -0.773691 | 0.058231 | 133.448172 | + | 51 | 133.493225 | -0.773691 | 0.058231 | 133.448172 | + | 52 | 135.041323 | 4.438825 | 0.179522 | 135.838189 | + | 53 | 144.269784 | -8.661457 | 0.110481 | 143.312862 | + | 54 | 144.269784 | -8.661457 | 0.110481 | 143.312862 | + | 55 | 146.783706 | -3.053662 | 0.152579 | 146.317781 | + | 56 | 146.783706 | -3.053662 | 0.152579 | 146.317781 | + | 57 | 149.364558 | -2.375762 | 0.533626 | 148.096791 | + | 58 | 149.364558 | -2.375762 | 0.533626 | 148.096791 | + | 59 | 154.421218 | -3.253161 | 0.081957 | 154.154598 | + | 60 | 167.175341 | -2.514992 | 0.221434 | 166.618435 | + | 61 | 167.175341 | -2.514992 | 0.221435 | 166.618435 | + | 62 | 171.149119 | -9.988714 | 0.127172 | 169.878829 | + | 63 | 186.406658 | -3.325837 | 0.134266 | 185.960113 | + | 64 | 186.406658 | -3.325837 | 0.134266 | 185.960113 | + | 65 | 194.834186 | -1.500570 | 0.078481 | 194.716420 | + | 66 | 237.678865 | 0.221111 | 0.128905 | 237.707367 | + | 67 | 293.069009 | -1.483307 | 0.458664 | 292.388669 | + | 68 | 315.629884 | -1.942785 | 0.287759 | 315.070831 | + | 69 | 329.612602 | -5.477901 | 0.324252 | 327.836380 | + | 70 | 585.641701 | -3.509488 | 0.104403 | 585.275301 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -17.062440 + G0W0 LUMO energy (eV): 3.150242 + G0W0 HOMO-LUMO gap (eV): 20.212682 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.4705896733 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.4705896733 + Tr@RPA@G0W0 total energy = -109.4540706320 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.353068 | 9.607483 | + | 2 | 0.364675 | 9.923313 | + | 3 | 0.364675 | 9.923314 | + | 4 | 0.377380 | 10.269042 | + | 5 | 0.377380 | 10.269042 | + | 6 | 0.542092 | 14.751075 | + | 7 | 0.542092 | 14.751076 | + | 8 | 0.552887 | 15.044820 | + | 9 | 0.699191 | 19.025964 | + | 10 | 0.703836 | 19.152366 | + | 11 | 0.703836 | 19.152366 | + | 12 | 0.720578 | 19.607916 | + | 13 | 0.753592 | 20.506292 | + | 14 | 0.753592 | 20.506292 | + | 15 | 0.784868 | 21.357355 | + | 16 | 0.784868 | 21.357355 | + | 17 | 0.799999 | 21.769093 | + | 18 | 0.801162 | 21.800717 | + | 19 | 0.801162 | 21.800717 | + | 20 | 0.801672 | 21.814603 | + | 21 | 0.830332 | 22.594481 | + | 22 | 0.854779 | 23.259718 | + | 23 | 0.854779 | 23.259718 | + | 24 | 0.871994 | 23.728169 | + | 25 | 0.900842 | 24.513162 | + | 26 | 0.900842 | 24.513162 | + | 27 | 0.945402 | 25.725711 | + | 28 | 0.945402 | 25.725711 | + | 29 | 0.955241 | 25.993445 | + | 30 | 0.955908 | 26.011588 | + | 31 | 0.957045 | 26.042513 | + | 32 | 0.957045 | 26.042513 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 9.607483 eV + -------------------------------- + 6 -> 9 = -0.496324 + 7 -> 8 = 0.496324 + + -------------------------------- + Excitation n. 2: 9.923313 eV + -------------------------------- + 5 -> 8 = 0.702034 + 5 -> 15 = 0.076112 + + -------------------------------- + Excitation n. 3: 9.923314 eV + -------------------------------- + 5 -> 9 = 0.702034 + 5 -> 16 = -0.076112 + + -------------------------------- + Excitation n. 4: 10.269042 eV + -------------------------------- + 6 -> 9 = -0.497299 + 7 -> 8 = -0.497299 + + -------------------------------- + Excitation n. 5: 10.269042 eV + -------------------------------- + 6 -> 8 = 0.497299 + 7 -> 9 = -0.497299 + + -------------------------------- + Excitation n. 6: 14.751075 eV + -------------------------------- + 4 -> 8 = -0.703271 + + -------------------------------- + Excitation n. 7: 14.751076 eV + -------------------------------- + 4 -> 9 = 0.703271 + + -------------------------------- + Excitation n. 8: 15.044820 eV + -------------------------------- + 4 -> 10 = 0.129096 + 5 -> 17 = 0.078902 + 5 -> 20 = -0.081112 + 6 -> 8 = 0.494507 + 7 -> 9 = 0.494507 + 6 <- 8 = -0.097992 + 7 <- 9 = -0.097992 + + -------------------------------- + Excitation n. 9: 19.025964 eV + -------------------------------- + 5 -> 10 = -0.698790 + 5 -> 14 = 0.082555 + + -------------------------------- + Excitation n. 10: 19.152366 eV + -------------------------------- + 7 -> 10 = 0.704047 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 20.212682 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 9.607483 9.192020 -0.415463 1.027611 + 2 9.923313 9.525587 -0.397726 1.029349 + 3 9.923314 9.525587 -0.397726 1.029349 + 4 10.269042 9.878677 -0.390366 1.028773 + 5 10.269042 9.878677 -0.390366 1.028773 + 6 14.751075 14.478063 -0.273012 1.026098 + 7 14.751076 14.478063 -0.273012 1.026098 + 8 15.044820 14.838490 -0.206330 1.031001 + 9 19.025964 18.949727 -0.076237 1.008393 + 10 19.152366 19.043911 -0.108455 1.010010 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.274279 | 7.463520 | + | 2 | 0.299078 | 8.138317 | + | 3 | 0.299078 | 8.138318 | + | 4 | 0.313059 | 8.518780 | + | 5 | 0.313059 | 8.518780 | + | 6 | 0.353068 | 9.607483 | + | 7 | 0.422015 | 11.483622 | + | 8 | 0.422015 | 11.483622 | + | 9 | 0.645891 | 17.575593 | + | 10 | 0.671445 | 18.270945 | + | 11 | 0.671445 | 18.270945 | + | 12 | 0.676579 | 18.410640 | + | 13 | 0.733209 | 19.951641 | + | 14 | 0.733209 | 19.951641 | + | 15 | 0.748216 | 20.360006 | + | 16 | 0.767507 | 20.884925 | + | 17 | 0.767619 | 20.887983 | + | 18 | 0.767619 | 20.887983 | + | 19 | 0.777543 | 21.158022 | + | 20 | 0.777543 | 21.158022 | + | 21 | 0.777602 | 21.159615 | + | 22 | 0.799999 | 21.769093 | + | 23 | 0.838352 | 22.812717 | + | 24 | 0.838352 | 22.812717 | + | 25 | 0.866594 | 23.581222 | + | 26 | 0.874169 | 23.787351 | + | 27 | 0.874169 | 23.787351 | + | 28 | 0.914295 | 24.879225 | + | 29 | 0.936795 | 25.491484 | + | 30 | 0.936795 | 25.491484 | + | 31 | 0.937183 | 25.502045 | + | 32 | 0.937183 | 25.502045 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 7.463520 eV + -------------------------------- + 6 -> 8 = 0.496876 + 6 -> 15 = 0.085894 + 7 -> 9 = 0.496876 + 7 -> 16 = -0.085894 + + -------------------------------- + Excitation n. 2: 8.138317 eV + -------------------------------- + 5 -> 8 = -0.701104 + 5 -> 15 = -0.093800 + + -------------------------------- + Excitation n. 3: 8.138318 eV + -------------------------------- + 5 -> 9 = -0.701104 + 5 -> 16 = 0.093800 + + -------------------------------- + Excitation n. 4: 8.518780 eV + -------------------------------- + 6 -> 8 = -0.098070 + 6 -> 9 = 0.486294 + 6 -> 16 = -0.072562 + 7 -> 8 = 0.486294 + 7 -> 9 = 0.098070 + 7 -> 15 = 0.072562 + + -------------------------------- + Excitation n. 5: 8.518780 eV + -------------------------------- + 6 -> 8 = 0.486294 + 6 -> 9 = 0.098070 + 6 -> 15 = 0.072562 + 7 -> 8 = 0.098070 + 7 -> 9 = -0.486294 + 7 -> 16 = 0.072562 + + -------------------------------- + Excitation n. 6: 9.607483 eV + -------------------------------- + 6 -> 9 = 0.496324 + 7 -> 8 = -0.496324 + + -------------------------------- + Excitation n. 7: 11.483622 eV + -------------------------------- + 4 -> 8 = 0.700316 + 4 -> 15 = 0.095386 + + -------------------------------- + Excitation n. 8: 11.483622 eV + -------------------------------- + 4 -> 9 = 0.700316 + 4 -> 16 = -0.095386 + + -------------------------------- + Excitation n. 9: 17.575593 eV + -------------------------------- + 4 -> 11 = 0.108049 + 5 -> 10 = 0.682622 + 6 -> 12 = 0.089661 + 7 -> 13 = -0.089661 + + -------------------------------- + Excitation n. 10: 18.270945 eV + -------------------------------- + 5 -> 13 = 0.090731 + 7 -> 10 = -0.693060 + 7 -> 14 = 0.091353 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 20.212682 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 7.463520 6.870285 -0.593235 1.029967 + 2 8.138317 7.622736 -0.515581 1.029105 + 3 8.138318 7.622737 -0.515581 1.029105 + 4 8.518780 8.001589 -0.517191 1.028892 + 5 8.518780 8.001589 -0.517191 1.028892 + 6 9.607483 9.192020 -0.415463 1.027611 + 7 11.483622 10.975453 -0.508169 1.028125 + 8 11.483622 10.975453 -0.508169 1.028125 + 9 17.575593 17.319629 -0.255964 1.016339 + 10 18.270945 18.115654 -0.155292 1.011303 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@G0W0 correlation energy (singlet) = -0.3780416634 + Tr@BSE@G0W0 correlation energy (triplet) = -0.0878104090 + Tr@BSE@G0W0 correlation energy = -0.4658520724 + Tr@BSE@G0W0 total energy = -109.4493330311 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 24.447 seconds + + Total CPU time for QuAcK = 30.608 seconds + diff --git a/Data/N2_aVDZ.out b/Data/N2_aVDZ.out new file mode 100644 index 0000000..3ad5867 --- /dev/null +++ b/Data/N2_aVDZ.out @@ -0,0 +1,1302 @@ + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 2 + ---------------------- + + ---------------------- +Number of spin-up electron 7 +Number of spin-down electron 7 + Total number of electron 14 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200 + Atom n. 2 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 1.0400863200 + + ------------------ + Nuclear repulsion energy = 23.5557371815 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 9 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 9046.0000000000 0.0007000000 + 1357.0000000000 0.0053890000 + 309.3000000000 0.0274060000 + 87.7300000000 0.1032070000 + 28.5600000000 0.2787230000 + 10.2100000000 0.4485400000 + 3.8380000000 0.2782380000 + 0.7466000000 0.0154400000 + s-type shell with K = 8 + Exponents Contraction + 9046.0000000000 -0.0001530000 + 1357.0000000000 -0.0012080000 + 309.3000000000 -0.0059920000 + 87.7300000000 -0.0245440000 + 28.5600000000 -0.0674590000 + 10.2100000000 -0.1580780000 + 3.8380000000 -0.1218310000 + 0.7466000000 0.5490030000 + s-type shell with K = 1 + Exponents Contraction + 0.2248000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0612400000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 13.5500000000 0.0399190000 + 2.9170000000 0.2171690000 + 0.7973000000 0.5103190000 + p-type shell with K = 1 + Exponents Contraction + 0.2185000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0561100000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.8170000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.2300000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 9 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 9046.0000000000 0.0007000000 + 1357.0000000000 0.0053890000 + 309.3000000000 0.0274060000 + 87.7300000000 0.1032070000 + 28.5600000000 0.2787230000 + 10.2100000000 0.4485400000 + 3.8380000000 0.2782380000 + 0.7466000000 0.0154400000 + s-type shell with K = 8 + Exponents Contraction + 9046.0000000000 -0.0001530000 + 1357.0000000000 -0.0012080000 + 309.3000000000 -0.0059920000 + 87.7300000000 -0.0245440000 + 28.5600000000 -0.0674590000 + 10.2100000000 -0.1580780000 + 3.8380000000 -0.1218310000 + 0.7466000000 0.5490030000 + s-type shell with K = 1 + Exponents Contraction + 0.2248000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0612400000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 13.5500000000 0.0399190000 + 2.9170000000 0.2171690000 + 0.7973000000 0.5103190000 + p-type shell with K = 1 + Exponents Contraction + 0.2185000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0561100000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.8170000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.2300000000 1.0000000000 + ------------------ + Number of shells 18 + ------------------ + + ------------------ + Number of basis functions 50 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 7 N 0.000000 0.000000 -0.550390 + 2 7 N 0.000000 0.000000 0.550390 +----------------------------------------------------------------------- + + +Nuclear repulsion : +23.555735477 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-4 S 0.0000 0.0000 -1.0401 9.04600000e+03 7.00000000e-04 + 1.35700000e+03 5.38900000e-03 + 3.09300000e+02 2.74060000e-02 + 8.77300000e+01 1.03207000e-01 + 2.85600000e+01 2.78723000e-01 + 1.02100000e+01 4.48540000e-01 + 3.83800000e+00 2.78238000e-01 + 7.46600000e-01 1.54400000e-02 + + 9.04600000e+03 -1.53000000e-04 + 1.35700000e+03 -1.20800000e-03 + 3.09300000e+02 -5.99200000e-03 + 8.77300000e+01 -2.45440000e-02 + 2.85600000e+01 -6.74590000e-02 + 1.02100000e+01 -1.58078000e-01 + 3.83800000e+00 -1.21831000e-01 + 7.46600000e-01 5.49003000e-01 + + 2.24800000e-01 1.00000000e+00 + + 6.12400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 5-13 P 0.0000 0.0000 -1.0401 1.35500000e+01 3.99190000e-02 + 2.91700000e+00 2.17169000e-01 + 7.97300000e-01 5.10319000e-01 + + 2.18500000e-01 1.00000000e+00 + + 5.61100000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 14-25 D 0.0000 0.0000 -1.0401 8.17000000e-01 1.00000000e+00 + + 2.30000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 26-29 S 0.0000 0.0000 1.0401 9.04600000e+03 7.00000000e-04 + 1.35700000e+03 5.38900000e-03 + 3.09300000e+02 2.74060000e-02 + 8.77300000e+01 1.03207000e-01 + 2.85600000e+01 2.78723000e-01 + 1.02100000e+01 4.48540000e-01 + 3.83800000e+00 2.78238000e-01 + 7.46600000e-01 1.54400000e-02 + + 9.04600000e+03 -1.53000000e-04 + 1.35700000e+03 -1.20800000e-03 + 3.09300000e+02 -5.99200000e-03 + 8.77300000e+01 -2.45440000e-02 + 2.85600000e+01 -6.74590000e-02 + 1.02100000e+01 -1.58078000e-01 + 3.83800000e+00 -1.21831000e-01 + 7.46600000e-01 5.49003000e-01 + + 2.24800000e-01 1.00000000e+00 + + 6.12400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 30-38 P 0.0000 0.0000 1.0401 1.35500000e+01 3.99190000e-02 + 2.91700000e+00 2.17169000e-01 + 7.97300000e-01 5.10319000e-01 + + 2.18500000e-01 1.00000000e+00 + + 5.61100000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 39-50 D 0.0000 0.0000 1.0401 8.17000000e-01 1.00000000e+00 + + 2.30000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + +171 significant shell pairs computed in 0.026738 seconds +1 +2 +3 +4 +7 +10 +13 +19 +25 +26 +27 +28 +29 +32 +35 +38 +44 +Computed ERIs in 1.188538 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 0.301 seconds + + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 1 | -80.2939131658 | 0.793481 | 0.028160 | + | 2 | -123.7110796263 | 1.174405 | 0.162621 | + | 3 | -109.9269842308 | 0.243640 | 0.599874 | + | 4 | -109.4527929109 | 0.066351 | 0.741416 | + | 5 | -108.9267807385 | 0.009561 | 0.718481 | + | 6 | -108.9579534596 | 0.001410 | 0.718074 | + | 7 | -108.9586587067 | 0.000274 | 0.717603 | + | 8 | -108.9607615647 | 0.000017 | 0.717621 | + | 9 | -108.9607031697 | 0.000004 | 0.717619 | + | 10 | -108.9607143163 | 0.000000 | 0.717619 | + | 11 | -108.9607140846 | 0.000000 | 0.717619 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -194.0085648896 + Kinetic energy = 108.6818158240 + Potential energy = -302.6903807136 + ----------------------------------------- + Two-electron energy = 61.4921136234 + Coulomb energy = 74.5776896359 + Exchange energy = -13.0855760125 + ----------------------------------------- + Electronic energy = -132.5164512661 + Nuclear repulsion = 23.5557371815 + Hartree-Fock energy = -108.9607140846 + ----------------------------------------- + HF HOMO energy (eV) = -16.702326 + HF LUMO energy (eV) = 2.825078 + HF HOMO-LUMO gap (eV) = 19.527404 + ----------------------------------------- + + --------------------------------------- + MO coefficients + --------------------------------------- + 1 2 3 4 5 + 1 0.70816186 -0.70890635 0.01761270 -0.00547620 -0.00192631 + 2 0.00591353 -0.00659987 -0.63613678 0.62936805 0.22127497 + 3 -0.00338355 0.01362390 -0.23884701 0.41173538 0.27397890 + 4 -0.00063320 0.00984597 -0.00481596 0.19974174 0.04562925 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 7 0.00234386 -0.00302890 -0.32162918 -0.31797176 -0.66826666 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 10 -0.00120392 0.00514873 -0.02788918 -0.12723379 -0.20214123 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 13 -0.00027475 0.00209127 0.00694093 0.03124319 -0.00132625 + 14 -0.00070246 0.00067523 0.01578209 0.00106034 0.01257804 + 15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 + 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 17 -0.00070246 0.00067523 0.01578209 0.00106034 0.01257804 + 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 19 -0.00005000 -0.00121094 -0.02770535 -0.01855797 -0.02403903 + 20 0.00136288 -0.00183062 0.01067009 -0.02267476 0.00359968 + 21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 + 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 23 0.00136288 -0.00183062 0.01067009 -0.02267476 0.00359968 + 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 25 0.00003900 0.00021919 0.02220702 -0.02763097 0.00077809 + 26 0.70816187 0.70890635 0.01761270 0.00547620 -0.00192631 + 27 0.00591353 0.00659987 -0.63613678 -0.62936805 0.22127497 + 28 -0.00338355 -0.01362390 -0.23884701 -0.41173538 0.27397890 + 29 -0.00063320 -0.00984597 -0.00481596 -0.19974174 0.04562925 + 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 32 -0.00234386 -0.00302890 0.32162918 -0.31797176 0.66826666 + 33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 35 0.00120392 0.00514873 0.02788918 -0.12723379 0.20214123 + 36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 38 0.00027475 0.00209127 -0.00694093 0.03124319 0.00132625 + 39 -0.00070246 -0.00067523 0.01578209 -0.00106034 0.01257804 + 40 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 + 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 42 -0.00070246 -0.00067523 0.01578209 -0.00106034 0.01257804 + 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 44 -0.00005000 0.00121094 -0.02770535 0.01855797 -0.02403903 + 45 0.00136288 0.00183062 0.01067009 0.02267476 0.00359968 + 46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 + 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 48 0.00136288 0.00183062 0.01067009 0.02267476 0.00359968 + 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 50 0.00003900 -0.00021919 0.02220702 0.02763097 0.00077809 + 6 7 8 9 10 + 1 0.00000000 0.00000000 0.02036844 0.00000000 0.00000000 + 2 0.00000000 0.00000000 -0.03855350 0.00000000 0.00000000 + 3 0.00000000 0.00000000 -1.61653360 0.00000000 0.00000000 + 4 0.00000000 0.00000000 -13.89079774 0.00000000 0.00000000 + 5 -0.60155474 -0.18876137 0.00000000 0.43250186 -0.13571028 + 6 0.18876137 -0.60155474 0.00000000 -0.13571028 -0.43250186 + 7 0.00000000 0.00000000 0.03549359 0.00000000 0.00000000 + 8 -0.23221307 -0.07286595 0.00000000 0.35262682 -0.11064712 + 9 0.07286595 -0.23221307 0.00000000 -0.11064712 -0.35262682 + 10 0.00000000 0.00000000 -1.01198811 0.00000000 0.00000000 + 11 -0.01233612 -0.00387094 0.00000000 1.30160989 -0.40841869 + 12 0.00387094 -0.01233612 0.00000000 -0.40841869 -1.30160990 + 13 0.00000000 0.00000000 -4.06992704 0.00000000 0.00000000 + 14 0.00000000 0.00000000 0.00001998 0.00000000 0.00000000 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 -0.04169124 -0.01308226 0.00000000 -0.02057625 0.00645641 + 17 0.00000000 0.00000000 0.00001998 0.00000000 0.00000000 + 18 0.01308226 -0.04169124 0.00000000 0.00645641 0.02057625 + 19 0.00000000 0.00000000 0.01119625 0.00000000 0.00000000 + 20 0.00000000 0.00000000 0.11878783 0.00000000 0.00000000 + 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 22 -0.01585842 -0.00497620 0.00000000 0.03937793 -0.01235599 + 23 0.00000000 0.00000000 0.11878783 0.00000000 0.00000000 + 24 0.00497620 -0.01585842 0.00000000 -0.01235599 -0.03937793 + 25 0.00000000 0.00000000 -0.26534188 0.00000000 0.00000000 + 26 0.00000000 0.00000000 -0.02036844 0.00000000 0.00000000 + 27 0.00000000 0.00000000 0.03855350 0.00000000 0.00000000 + 28 0.00000000 0.00000000 1.61653360 0.00000000 0.00000000 + 29 0.00000000 0.00000000 13.89079774 0.00000000 0.00000000 + 30 -0.60155474 -0.18876137 0.00000000 -0.43250186 0.13571028 + 31 0.18876137 -0.60155474 0.00000000 0.13571028 0.43250186 + 32 0.00000000 0.00000000 0.03549359 0.00000000 0.00000000 + 33 -0.23221307 -0.07286595 0.00000000 -0.35262682 0.11064712 + 34 0.07286595 -0.23221307 0.00000000 0.11064712 0.35262682 + 35 0.00000000 0.00000000 -1.01198811 0.00000000 0.00000000 + 36 -0.01233612 -0.00387094 0.00000000 -1.30160989 0.40841869 + 37 0.00387094 -0.01233612 0.00000000 0.40841869 1.30160990 + 38 0.00000000 0.00000000 -4.06992704 0.00000000 0.00000000 + 39 0.00000000 0.00000000 -0.00001998 0.00000000 0.00000000 + 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 41 0.04169124 0.01308226 0.00000000 -0.02057625 0.00645641 + 42 0.00000000 0.00000000 -0.00001998 0.00000000 0.00000000 + 43 -0.01308226 0.04169124 0.00000000 0.00645641 0.02057625 + 44 0.00000000 0.00000000 -0.01119625 0.00000000 0.00000000 + 45 0.00000000 0.00000000 -0.11878783 0.00000000 0.00000000 + 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 47 0.01585842 0.00497620 0.00000000 0.03937793 -0.01235599 + 48 0.00000000 0.00000000 -0.11878783 0.00000000 0.00000000 + 49 -0.00497620 0.01585842 0.00000000 -0.01235599 -0.03937793 + 50 0.00000000 0.00000000 0.26534188 0.00000000 0.00000000 + 11 12 13 14 15 + 1 0.05873371 0.00000000 0.00000000 0.04315623 0.00000000 + 2 0.32826302 0.00000000 0.00000000 0.22365812 0.00000000 + 3 0.13642683 0.00000000 0.00000000 0.35775645 0.00000000 + 4 -1.01423886 0.00000000 0.00000000 -0.26322126 0.00000000 + 5 0.00000000 0.14175098 -0.04447962 0.00000000 -0.47863702 + 6 0.00000000 -0.04447962 -0.14175098 0.00000000 0.15018619 + 7 -0.13633086 0.00000000 0.00000000 0.02505561 0.00000000 + 8 0.00000000 0.21767554 -0.06830377 0.00000000 -0.41626406 + 9 0.00000000 -0.06830377 -0.21767554 0.00000000 0.13061487 + 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49 50 + 1 0.00000000 1.06819369 0.49521421 -1.36556374 1.91118689 + 2 0.00000000 4.14962167 2.26612940 -2.88752063 4.77278326 + 3 0.00000000 -2.62074692 18.59274496 6.98068950 -6.01211474 + 4 0.00000000 -0.43318077 -2.74673563 0.67346870 -15.14233022 + 5 0.13034559 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.41548125 0.00000000 0.00000000 0.00000000 0.00000000 + 7 0.00000000 0.37780531 1.22545119 0.11906007 0.51522750 + 8 -0.25221335 0.00000000 0.00000000 0.00000000 0.00000000 + 9 -0.80393910 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.00000000 -0.14488395 11.45938241 -0.22891488 1.11741296 + 11 -0.10576267 0.00000000 0.00000000 0.00000000 0.00000000 + 12 -0.33712230 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.00000000 0.08285738 -0.65150933 0.16743992 -3.17487550 + 14 0.00000000 0.24008930 -0.69344351 -1.63348691 1.54087042 + 15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 + 16 0.34454110 0.00000000 0.00000000 0.00000000 0.00000000 + 17 0.00000000 0.24008930 -0.69344351 -1.63348691 1.54087042 + 18 1.09823713 0.00000000 0.00000000 0.00000000 0.00000000 + 19 0.00000000 -0.74366382 1.09000354 -1.42025002 2.22306453 + 20 0.00000000 0.69124247 0.70987050 -1.61826192 2.96518997 + 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 22 -0.26116784 0.00000000 0.00000000 0.00000000 0.00000000 + 23 0.00000000 0.69124247 0.70987050 -1.61826192 2.96518997 + 24 -0.83248188 0.00000000 0.00000000 0.00000000 0.00000000 + 25 0.00000000 1.01507586 3.67916719 -1.82838711 2.91693720 + 26 0.00000000 1.06819369 -0.49521421 -1.36556374 -1.91118689 + 27 0.00000000 4.14962167 -2.26612940 -2.88752063 -4.77278326 + 28 0.00000000 -2.62074692 -18.59274496 6.98068950 6.01211474 + 29 0.00000000 -0.43318077 2.74673563 0.67346870 15.14233022 + 30 -0.13034559 0.00000000 0.00000000 0.00000000 0.00000000 + 31 -0.41548125 0.00000000 0.00000000 0.00000000 0.00000000 + 32 0.00000000 -0.37780531 1.22545119 -0.11906007 0.51522750 + 33 0.25221335 0.00000000 0.00000000 0.00000000 0.00000000 + 34 0.80393910 0.00000000 0.00000000 0.00000000 0.00000000 + 35 0.00000000 0.14488396 11.45938241 0.22891488 1.11741296 + 36 0.10576267 0.00000000 0.00000000 0.00000000 0.00000000 + 37 0.33712230 0.00000000 0.00000000 0.00000000 0.00000000 + 38 0.00000000 -0.08285738 -0.65150933 -0.16743992 -3.17487550 + 39 0.00000000 0.24008930 0.69344351 -1.63348691 -1.54087042 + 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 41 0.34454110 0.00000000 0.00000000 0.00000000 0.00000000 + 42 0.00000000 0.24008930 0.69344351 -1.63348691 -1.54087042 + 43 1.09823713 0.00000000 0.00000000 0.00000000 0.00000000 + 44 0.00000000 -0.74366382 -1.09000354 -1.42025002 -2.22306453 + 45 0.00000000 0.69124247 -0.70987050 -1.61826192 -2.96518997 + 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 47 -0.26116784 0.00000000 0.00000000 0.00000000 0.00000000 + 48 0.00000000 0.69124247 -0.70987050 -1.61826192 -2.96518996 + 49 -0.83248188 0.00000000 0.00000000 0.00000000 0.00000000 + 50 0.00000000 1.01507586 -3.67916719 -1.82838711 -2.91693720 + + --------------------------------------- + MO energies + --------------------------------------- + 1 + 1 -15.69750790 + 2 -15.69413457 + 3 -1.47703567 + 4 -0.78212184 + 5 -0.63377078 + 6 -0.61379917 + 7 -0.61379917 + 8 0.10381969 + 9 0.12372895 + 10 0.12372895 + 11 0.12725086 + 12 0.15048255 + 13 0.15048255 + 14 0.19037002 + 15 0.25238266 + 16 0.25238266 + 17 0.32288349 + 18 0.58596545 + 19 0.58596545 + 20 0.65662026 + 21 0.69652369 + 22 0.77508981 + 23 0.80052262 + 24 0.80052262 + 25 0.86587349 + 26 0.86587349 + 27 0.94105402 + 28 0.98124810 + 29 0.98124810 + 30 1.08458600 + 31 1.08458600 + 32 1.20881903 + 33 1.38401328 + 34 1.38401328 + 35 1.55441570 + 36 1.70403411 + 37 2.22261034 + 38 2.22261035 + 39 2.24541005 + 40 2.24541005 + 41 2.45350320 + 42 2.65087660 + 43 2.65087660 + 44 3.01932419 + 45 3.13097509 + 46 3.13097509 + 47 3.23114153 + 48 3.38147395 + 49 6.23899457 + 50 7.15780722 + + Total CPU time for RHF = 0.095 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 0.816 seconds + + + ************************************************ + | One-shot G0W0 calculation | + ************************************************ + + + + + + *** Quasiparticle energies obtained by linearization *** + + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.718556 | 19.552905 | + | 2 | 0.718556 | 19.552905 | + | 3 | 0.737528 | 20.069162 | + | 4 | 0.740546 | 20.151297 | + | 5 | 0.744503 | 20.258969 | + | 6 | 0.744503 | 20.258969 | + | 7 | 0.757842 | 20.621931 | + | 8 | 0.757842 | 20.621931 | + | 9 | 0.764282 | 20.797165 | + | 10 | 0.768358 | 20.908093 | + | 11 | 0.768786 | 20.919733 | + | 12 | 0.768786 | 20.919733 | + | 13 | 0.783776 | 21.327641 | + | 14 | 0.783776 | 21.327641 | + | 15 | 0.787348 | 21.424829 | + | 16 | 0.787348 | 21.424829 | + | 17 | 0.792001 | 21.551440 | + | 18 | 0.800596 | 21.785326 | + | 19 | 0.809610 | 22.030598 | + | 20 | 0.809610 | 22.030598 | + | 21 | 0.828519 | 22.545162 | + | 22 | 0.866182 | 23.570008 | + | 23 | 0.891675 | 24.263700 | + | 24 | 0.896377 | 24.391665 | + | 25 | 0.896377 | 24.391665 | + | 26 | 0.913922 | 24.869084 | + | 27 | 0.916259 | 24.932667 | + | 28 | 0.916259 | 24.932667 | + | 29 | 0.934060 | 25.417057 | + | 30 | 0.934060 | 25.417057 | + | 31 | 0.940820 | 25.601025 | + | 32 | 0.940820 | 25.601025 | + ------------------------------------------------------------- + + ------------------------------------------------------------------------------- + One-shot G0W0 calculation + ------------------------------------------------------------------------------- + | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | + ------------------------------------------------------------------------------- + | 1 | -427.150947 | 12.892935 | 0.826965 | -416.488947 | + | 2 | -427.059154 | 12.870108 | 0.827595 | -416.407915 | + | 3 | -40.192188 | 4.763812 | 0.551195 | -37.566398 | + | 4 | -21.282619 | 1.854114 | 0.909794 | -19.595758 | + | 5 | -17.245781 | 1.336853 | 0.929108 | -16.003701 | + | 6 | -16.702326 | -0.096223 | 0.941945 | -16.792963 | + | 7 | -16.702326 | -0.096223 | 0.941945 | -16.792963 | + | 8 | 2.825078 | -0.131772 | 0.995882 | 2.693848 | + | 9 | 3.366836 | -0.545637 | 0.972303 | 2.836312 | + | 10 | 3.366836 | -0.545637 | 0.972303 | 2.836312 | + | 11 | 3.462672 | -0.248813 | 0.991119 | 3.216069 | + | 12 | 4.094839 | -0.232753 | 0.993503 | 3.863598 | + | 13 | 4.094839 | -0.232753 | 0.993503 | 3.863598 | + | 14 | 5.180232 | -0.184423 | 0.994815 | 4.996765 | + | 15 | 6.867682 | -0.724125 | 0.968900 | 6.166077 | + | 16 | 6.867682 | -0.724125 | 0.968900 | 6.166077 | + | 17 | 8.786107 | -0.273655 | 0.991263 | 8.514844 | + | 18 | 15.944932 | -0.573093 | 0.979696 | 15.383475 | + | 19 | 15.944932 | -0.573093 | 0.979696 | 15.383475 | + | 20 | 17.867547 | -0.823996 | 0.976816 | 17.062655 | + | 21 | 18.953375 | -1.214659 | 0.961547 | 17.785424 | + | 22 | 21.091268 | -1.151899 | 0.957396 | 19.988445 | + | 23 | 21.783330 | -0.969006 | 0.941249 | 20.871255 | + | 24 | 21.783330 | -0.969006 | 0.941249 | 20.871255 | + | 25 | 23.561618 | -1.016393 | 0.683777 | 22.866632 | + | 26 | 23.561618 | -1.016393 | 0.683777 | 22.866632 | + | 27 | 25.607384 | -1.045780 | 0.571233 | 25.010000 | + | 28 | 26.701121 | -1.815781 | 0.729254 | 25.376955 | + | 29 | 26.701121 | -1.815781 | 0.729254 | 25.376955 | + | 30 | 29.513088 | -2.715081 | 0.787330 | 27.375425 | + | 31 | 29.513088 | -2.715081 | 0.787330 | 27.375425 | + | 32 | 32.893641 | -2.538875 | 0.484691 | 31.663073 | + | 33 | 37.660920 | -1.946175 | 0.500268 | 36.687311 | + | 34 | 37.660920 | -1.946175 | 0.500268 | 36.687311 | + | 35 | 42.297806 | -2.050358 | 0.431453 | 41.413173 | + | 36 | 46.369130 | -2.263669 | 0.437716 | 45.378286 | + | 37 | 60.480308 | -3.408143 | 0.120593 | 60.069309 | + | 38 | 60.480308 | -3.408143 | 0.120593 | 60.069309 | + | 39 | 61.100720 | -1.613983 | 0.642597 | 60.063578 | + | 40 | 61.100720 | -1.613983 | 0.642597 | 60.063578 | + | 41 | 66.763223 | -1.377687 | 0.343241 | 66.290344 | + | 42 | 72.134027 | -2.897511 | 0.424622 | 70.903679 | + | 43 | 72.134027 | -2.897511 | 0.424622 | 70.903679 | + | 44 | 82.159996 | -1.007036 | 0.057638 | 82.101952 | + | 45 | 85.198172 | -1.456867 | 0.084928 | 85.074442 | + | 46 | 85.198172 | -1.456867 | 0.084928 | 85.074442 | + | 47 | 87.923840 | -2.723515 | 0.300756 | 87.104725 | + | 48 | 92.014593 | -7.021467 | 0.049787 | 91.665015 | + | 49 | 169.771690 | 2.743706 | 0.117024 | 170.092768 | + | 50 | 194.773855 | -2.102989 | 0.319819 | 194.101280 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -16.792963 + G0W0 LUMO energy (eV): 2.693848 + G0W0 HOMO-LUMO gap (eV): 19.486811 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.3594321882 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.3594321882 + Tr@RPA@G0W0 total energy = -109.3201462728 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.365781 | 9.953410 | + | 2 | 0.374113 | 10.180128 | + | 3 | 0.374113 | 10.180128 | + | 4 | 0.388298 | 10.566117 | + | 5 | 0.388298 | 10.566117 | + | 6 | 0.504101 | 13.717293 | + | 7 | 0.507220 | 13.802160 | + | 8 | 0.517072 | 14.070245 | + | 9 | 0.517072 | 14.070245 | + | 10 | 0.522665 | 14.222432 | + | 11 | 0.522665 | 14.222432 | + | 12 | 0.533276 | 14.511183 | + | 13 | 0.545437 | 14.842086 | + | 14 | 0.545437 | 14.842086 | + | 15 | 0.545871 | 14.853906 | + | 16 | 0.545871 | 14.853906 | + | 17 | 0.547948 | 14.910430 | + | 18 | 0.548012 | 14.912175 | + | 19 | 0.548012 | 14.912175 | + | 20 | 0.558485 | 15.197150 | + | 21 | 0.580200 | 15.788034 | + | 22 | 0.588027 | 16.001024 | + | 23 | 0.588027 | 16.001024 | + | 24 | 0.602150 | 16.385341 | + | 25 | 0.602150 | 16.385341 | + | 26 | 0.619708 | 16.863112 | + | 27 | 0.619799 | 16.865599 | + | 28 | 0.619799 | 16.865599 | + | 29 | 0.626006 | 17.034495 | + | 30 | 0.653740 | 17.789182 | + | 31 | 0.655872 | 17.847196 | + | 32 | 0.655872 | 17.847196 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 9.953410 eV + -------------------------------- + 6 -> 10 = 0.434682 + 6 -> 16 = 0.245826 + 7 -> 9 = 0.434682 + 7 -> 15 = -0.245826 + + -------------------------------- + Excitation n. 2: 10.180128 eV + -------------------------------- + 5 -> 9 = 0.629008 + 5 -> 15 = -0.318485 + + -------------------------------- + Excitation n. 3: 10.180128 eV + -------------------------------- + 5 -> 10 = -0.629008 + 5 -> 16 = -0.318485 + + -------------------------------- + Excitation n. 4: 10.566117 eV + -------------------------------- + 6 -> 9 = 0.324077 + 6 -> 10 = 0.301973 + 6 -> 15 = -0.168840 + 6 -> 16 = 0.157324 + 7 -> 9 = -0.301973 + 7 -> 10 = 0.324077 + 7 -> 15 = 0.157324 + 7 -> 16 = 0.168840 + + -------------------------------- + Excitation n. 5: 10.566117 eV + -------------------------------- + 6 -> 9 = 0.301973 + 6 -> 10 = -0.324077 + 6 -> 15 = -0.157324 + 6 -> 16 = -0.168840 + 7 -> 9 = 0.324077 + 7 -> 10 = 0.301973 + 7 -> 15 = -0.168840 + 7 -> 16 = 0.157324 + + -------------------------------- + Excitation n. 6: 13.717293 eV + -------------------------------- + 5 -> 11 = 0.673675 + 5 -> 14 = 0.175255 + 6 -> 12 = 0.072660 + 7 -> 13 = -0.072660 + + -------------------------------- + Excitation n. 7: 13.802160 eV + -------------------------------- + 4 -> 11 = 0.141986 + 5 -> 8 = -0.623099 + 5 -> 17 = 0.133746 + 6 -> 9 = 0.191890 + 7 -> 10 = -0.191890 + + -------------------------------- + Excitation n. 8: 14.070245 eV + -------------------------------- + 5 -> 13 = 0.363651 + 7 -> 11 = 0.572061 + 7 -> 14 = 0.183755 + + -------------------------------- + Excitation n. 9: 14.070245 eV + -------------------------------- + 5 -> 12 = 0.363651 + 6 -> 11 = -0.572061 + 6 -> 14 = -0.183755 + + -------------------------------- + Excitation n. 10: 14.222432 eV + -------------------------------- + 5 -> 13 = -0.601830 + 7 -> 11 = 0.346092 + 7 -> 14 = 0.113858 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 19.486811 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 9.953410 9.513292 -0.440119 1.028860 + 2 10.180128 9.772432 -0.407696 1.029914 + 3 10.180128 9.772432 -0.407696 1.029914 + 4 10.566117 10.157989 -0.408129 1.029511 + 5 10.566117 10.157989 -0.408129 1.029511 + 6 13.717293 13.682289 -0.035004 1.004388 + 7 13.802160 13.724096 -0.078064 1.008861 + 8 14.070245 14.018336 -0.051908 1.005810 + 9 14.070245 14.018336 -0.051908 1.005810 + 10 14.222432 14.187173 -0.035259 1.002806 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.284839 | 7.750854 | + | 2 | 0.309464 | 8.420944 | + | 3 | 0.309464 | 8.420944 | + | 4 | 0.325661 | 8.861691 | + | 5 | 0.325661 | 8.861691 | + | 6 | 0.365781 | 9.953410 | + | 7 | 0.433773 | 11.803556 | + | 8 | 0.433773 | 11.803556 | + | 9 | 0.472303 | 12.852020 | + | 10 | 0.498668 | 13.569459 | + | 11 | 0.502748 | 13.680482 | + | 12 | 0.502748 | 13.680482 | + | 13 | 0.521136 | 14.180825 | + | 14 | 0.521136 | 14.180825 | + | 15 | 0.531221 | 14.455261 | + | 16 | 0.538744 | 14.659970 | + | 17 | 0.538744 | 14.659970 | + | 18 | 0.541389 | 14.731951 | + | 19 | 0.541389 | 14.731951 | + | 20 | 0.547948 | 14.910430 | + | 21 | 0.559387 | 15.221704 | + | 22 | 0.581404 | 15.820822 | + | 23 | 0.581404 | 15.820822 | + | 24 | 0.594618 | 16.180371 | + | 25 | 0.594618 | 16.180371 | + | 26 | 0.601172 | 16.358726 | + | 27 | 0.613246 | 16.687284 | + | 28 | 0.613246 | 16.687284 | + | 29 | 0.616544 | 16.777017 | + | 30 | 0.619708 | 16.863112 | + | 31 | 0.646166 | 17.583081 | + | 32 | 0.652541 | 17.756548 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 7.750854 eV + -------------------------------- + 6 -> 9 = 0.418834 + 6 -> 15 = -0.276289 + 7 -> 10 = -0.418834 + 7 -> 16 = -0.276289 + + -------------------------------- + Excitation n. 2: 8.420944 eV + -------------------------------- + 5 -> 9 = -0.608402 + 5 -> 15 = 0.357920 + + -------------------------------- + Excitation n. 3: 8.420944 eV + -------------------------------- + 5 -> 10 = 0.608402 + 5 -> 16 = 0.357920 + + -------------------------------- + Excitation n. 4: 8.861691 eV + -------------------------------- + 6 -> 9 = 0.320945 + 6 -> 10 = -0.279980 + 6 -> 15 = -0.197295 + 6 -> 16 = -0.172112 + 7 -> 9 = 0.279980 + 7 -> 10 = 0.320945 + 7 -> 15 = -0.172112 + 7 -> 16 = 0.197295 + + -------------------------------- + Excitation n. 5: 8.861691 eV + -------------------------------- + 6 -> 9 = 0.279980 + 6 -> 10 = 0.320945 + 6 -> 15 = -0.172112 + 6 -> 16 = 0.197295 + 7 -> 9 = -0.320945 + 7 -> 10 = 0.279980 + 7 -> 15 = 0.197295 + 7 -> 16 = 0.172112 + + -------------------------------- + Excitation n. 6: 9.953410 eV + -------------------------------- + 6 -> 10 = 0.434682 + 6 -> 16 = 0.245826 + 7 -> 9 = 0.434682 + 7 -> 15 = -0.245826 + + -------------------------------- + Excitation n. 7: 11.803556 eV + -------------------------------- + 4 -> 9 = -0.602825 + 4 -> 15 = 0.361250 + + -------------------------------- + Excitation n. 8: 11.803556 eV + -------------------------------- + 4 -> 10 = 0.602825 + 4 -> 16 = 0.361250 + + -------------------------------- + Excitation n. 9: 12.852020 eV + -------------------------------- + 4 -> 8 = -0.089352 + 5 -> 11 = 0.656632 + 5 -> 14 = 0.166357 + 6 -> 12 = -0.100809 + 7 -> 13 = 0.100809 + + -------------------------------- + Excitation n. 10: 13.569459 eV + -------------------------------- + 4 -> 11 = -0.155318 + 5 -> 8 = 0.662109 + 5 -> 17 = -0.170026 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 19.486811 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 7.750854 7.123774 -0.627080 1.030841 + 2 8.420944 7.880832 -0.540112 1.030269 + 3 8.420944 7.880832 -0.540112 1.030269 + 4 8.861691 8.319815 -0.541876 1.030005 + 5 8.861691 8.319815 -0.541876 1.030005 + 6 9.953410 9.513292 -0.440119 1.028860 + 7 11.803556 11.261085 -0.542471 1.029740 + 8 11.803556 11.261085 -0.542471 1.029740 + 9 12.852020 12.727148 -0.124872 1.009414 + 10 13.569459 13.476832 -0.092627 1.007664 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@G0W0 correlation energy (singlet) = -0.3135349904 + Tr@BSE@G0W0 correlation energy (triplet) = -0.0639764343 + Tr@BSE@G0W0 correlation energy = -0.3775114247 + Tr@BSE@G0W0 total energy = -109.3382255093 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 7.162 seconds + + Total CPU time for QuAcK = 8.414 seconds + diff --git a/Data/N2_aVQZ.out b/Data/N2_aVQZ.out new file mode 100644 index 0000000..2a5c67e --- /dev/null +++ b/Data/N2_aVQZ.out @@ -0,0 +1,10139 @@ + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 2 + ---------------------- + + ---------------------- +Number of spin-up electron 7 +Number of spin-down electron 7 + Total number of electron 14 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200 + Atom n. 2 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 1.0400863200 + + ------------------ + Nuclear repulsion energy = 23.5557371815 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 20 + ------------------ + s-type shell with K = 9 + Exponents Contraction + 45840.0000000000 0.0000920000 + 6868.0000000000 0.0007170000 + 1563.0000000000 0.0037490000 + 442.4000000000 0.0155320000 + 144.3000000000 0.0531460000 + 52.1800000000 0.1467870000 + 20.3400000000 0.3046630000 + 8.3810000000 0.3976840000 + 3.5290000000 0.2176410000 + s-type shell with K = 9 + Exponents Contraction + 45840.0000000000 -0.0000200000 + 6868.0000000000 -0.0001590000 + 1563.0000000000 -0.0008240000 + 442.4000000000 -0.0034780000 + 144.3000000000 -0.0119660000 + 52.1800000000 -0.0353880000 + 20.3400000000 -0.0800770000 + 8.3810000000 -0.1467220000 + 3.5290000000 -0.1163600000 + s-type shell with K = 1 + Exponents Contraction + 1.0540000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.4118000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1552000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0546400000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 49.3300000000 0.0055330000 + 11.3700000000 0.0379620000 + 3.4350000000 0.1490280000 + p-type shell with K = 1 + Exponents Contraction + 1.1820000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.4173000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1428000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0440200000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 2.8370000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.9680000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3350000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1110000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 2.0270000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.6850000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.2450000000 1.0000000000 + g-type shell with K = 1 + Exponents Contraction + 1.4270000000 1.0000000000 + g-type shell with K = 1 + Exponents Contraction + 0.5590000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 20 + ------------------ + s-type shell with K = 9 + Exponents Contraction + 45840.0000000000 0.0000920000 + 6868.0000000000 0.0007170000 + 1563.0000000000 0.0037490000 + 442.4000000000 0.0155320000 + 144.3000000000 0.0531460000 + 52.1800000000 0.1467870000 + 20.3400000000 0.3046630000 + 8.3810000000 0.3976840000 + 3.5290000000 0.2176410000 + s-type shell with K = 9 + Exponents Contraction + 45840.0000000000 -0.0000200000 + 6868.0000000000 -0.0001590000 + 1563.0000000000 -0.0008240000 + 442.4000000000 -0.0034780000 + 144.3000000000 -0.0119660000 + 52.1800000000 -0.0353880000 + 20.3400000000 -0.0800770000 + 8.3810000000 -0.1467220000 + 3.5290000000 -0.1163600000 + s-type shell with K = 1 + Exponents Contraction + 1.0540000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.4118000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1552000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0546400000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 49.3300000000 0.0055330000 + 11.3700000000 0.0379620000 + 3.4350000000 0.1490280000 + p-type shell with K = 1 + Exponents Contraction + 1.1820000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.4173000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1428000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0440200000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 2.8370000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.9680000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3350000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1110000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 2.0270000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.6850000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.2450000000 1.0000000000 + g-type shell with K = 1 + Exponents Contraction + 1.4270000000 1.0000000000 + g-type shell with K = 1 + Exponents Contraction + 0.5590000000 1.0000000000 + ------------------ + Number of shells 40 + ------------------ + + ------------------ + Number of basis functions 210 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 7 N 0.000000 0.000000 -0.550390 + 2 7 N 0.000000 0.000000 0.550390 +----------------------------------------------------------------------- + + +Nuclear repulsion : +23.555735477 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-6 S 0.0000 0.0000 -1.0401 4.58400000e+04 9.20000000e-05 + 6.86800000e+03 7.17000000e-04 + 1.56300000e+03 3.74900000e-03 + 4.42400000e+02 1.55320000e-02 + 1.44300000e+02 5.31460000e-02 + 5.21800000e+01 1.46787000e-01 + 2.03400000e+01 3.04663000e-01 + 8.38100000e+00 3.97684000e-01 + 3.52900000e+00 2.17641000e-01 + + 4.58400000e+04 -2.00000000e-05 + 6.86800000e+03 -1.59000000e-04 + 1.56300000e+03 -8.24000000e-04 + 4.42400000e+02 -3.47800000e-03 + 1.44300000e+02 -1.19660000e-02 + 5.21800000e+01 -3.53880000e-02 + 2.03400000e+01 -8.00770000e-02 + 8.38100000e+00 -1.46722000e-01 + 3.52900000e+00 -1.16360000e-01 + + 1.05400000e+00 1.00000000e+00 + + 4.11800000e-01 1.00000000e+00 + + 1.55200000e-01 1.00000000e+00 + + 5.46400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 7-21 P 0.0000 0.0000 -1.0401 4.93300000e+01 5.53300000e-03 + 1.13700000e+01 3.79620000e-02 + 3.43500000e+00 1.49028000e-01 + + 1.18200000e+00 1.00000000e+00 + + 4.17300000e-01 1.00000000e+00 + + 1.42800000e-01 1.00000000e+00 + + 4.40200000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 22-45 D 0.0000 0.0000 -1.0401 2.83700000e+00 1.00000000e+00 + + 9.68000000e-01 1.00000000e+00 + + 3.35000000e-01 1.00000000e+00 + + 1.11000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 46-75 F 0.0000 0.0000 -1.0401 2.02700000e+00 1.00000000e+00 + + 6.85000000e-01 1.00000000e+00 + + 2.45000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 76-105G 0.0000 0.0000 -1.0401 1.42700000e+00 1.00000000e+00 + + 5.59000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +106-111S 0.0000 0.0000 1.0401 4.58400000e+04 9.20000000e-05 + 6.86800000e+03 7.17000000e-04 + 1.56300000e+03 3.74900000e-03 + 4.42400000e+02 1.55320000e-02 + 1.44300000e+02 5.31460000e-02 + 5.21800000e+01 1.46787000e-01 + 2.03400000e+01 3.04663000e-01 + 8.38100000e+00 3.97684000e-01 + 3.52900000e+00 2.17641000e-01 + + 4.58400000e+04 -2.00000000e-05 + 6.86800000e+03 -1.59000000e-04 + 1.56300000e+03 -8.24000000e-04 + 4.42400000e+02 -3.47800000e-03 + 1.44300000e+02 -1.19660000e-02 + 5.21800000e+01 -3.53880000e-02 + 2.03400000e+01 -8.00770000e-02 + 8.38100000e+00 -1.46722000e-01 + 3.52900000e+00 -1.16360000e-01 + + 1.05400000e+00 1.00000000e+00 + + 4.11800000e-01 1.00000000e+00 + + 1.55200000e-01 1.00000000e+00 + + 5.46400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- +112-126P 0.0000 0.0000 1.0401 4.93300000e+01 5.53300000e-03 + 1.13700000e+01 3.79620000e-02 + 3.43500000e+00 1.49028000e-01 + + 1.18200000e+00 1.00000000e+00 + + 4.17300000e-01 1.00000000e+00 + + 1.42800000e-01 1.00000000e+00 + + 4.40200000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- +127-150D 0.0000 0.0000 1.0401 2.83700000e+00 1.00000000e+00 + + 9.68000000e-01 1.00000000e+00 + + 3.35000000e-01 1.00000000e+00 + + 1.11000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +151-180F 0.0000 0.0000 1.0401 2.02700000e+00 1.00000000e+00 + + 6.85000000e-01 1.00000000e+00 + + 2.45000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +181-210G 0.0000 0.0000 1.0401 1.42700000e+00 1.00000000e+00 + + 5.59000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + +820 significant shell pairs computed in 1.436988 seconds +1 +2 +3 +4 +5 +6 +9 +12 +15 +18 +21 +27 +33 +39 +45 +55 +65 +75 +90 +105 +106 +107 +108 +109 +110 +111 +114 +117 +120 +123 +126 +132 +138 +144 +150 +160 +170 +180 +195 +Computed ERIs in 213.178869 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 83.984 seconds + + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 1 | -68.7670985025 | 1.618279 | 0.000068 | + | 2 | -135.3970551722 | 1.587817 | 0.157358 | + | 3 | -108.0710009800 | 0.261640 | 0.751976 | + | 4 | -108.5438431363 | 0.098224 | 0.709410 | + | 5 | -108.8267750513 | 0.023211 | 0.685756 | + | 6 | -108.9446684945 | 0.006709 | 0.677761 | + | 7 | -108.9920611702 | 0.000831 | 0.678659 | + | 8 | -108.9915358680 | 0.000101 | 0.678809 | + | 9 | -108.9911721097 | 0.000014 | 0.678821 | + | 10 | -108.9911978918 | 0.000002 | 0.678822 | + | 11 | -108.9911993569 | 0.000000 | 0.678822 | + | 12 | -108.9912005910 | 0.000000 | 0.678822 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -194.1448904217 + Kinetic energy = 108.7441843185 + Potential energy = -302.8890747403 + ----------------------------------------- + Two-electron energy = 61.5979526492 + 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1.94206297 + 71 1.94206297 + 72 1.98150144 + 73 1.98150144 + 74 2.17570114 + 75 2.17570114 + 76 2.23046758 + 77 2.23046758 + 78 2.29672192 + 79 2.47044107 + 80 2.54052711 + 81 2.54052711 + 82 2.65879431 + 83 2.65879431 + 84 2.70399843 + 85 2.81160651 + 86 2.81160651 + 87 2.87009125 + 88 2.98373621 + 89 3.06884445 + 90 3.06884445 + 91 3.10097230 + 92 3.10097230 + 93 3.12315173 + 94 3.12315173 + 95 3.13289935 + 96 3.13289935 + 97 3.13561586 + 98 3.13561586 + 99 3.13933017 + 100 3.13933017 + 101 3.14393739 + 102 3.33328084 + 103 3.33328084 + 104 3.42044925 + 105 3.56777993 + 106 3.60468948 + 107 3.60468948 + 108 3.64827291 + 109 3.64827291 + 110 3.88321605 + 111 3.88321605 + 112 3.90140303 + 113 3.90140303 + 114 3.94003263 + 115 3.94003263 + 116 4.14757508 + 117 4.14757508 + 118 4.21630277 + 119 4.24490633 + 120 4.24490633 + 121 4.32743449 + 122 4.32743449 + 123 4.47136788 + 124 4.56827508 + 125 4.75006644 + 126 5.15924520 + 127 5.16235624 + 128 5.16235624 + 129 5.20171152 + 130 5.20171152 + 131 5.49563328 + 132 5.79389895 + 133 5.79389895 + 134 6.30732842 + 135 6.70818295 + 136 7.01159726 + 137 7.01159726 + 138 7.75088958 + 139 7.75088958 + 140 7.84774877 + 141 7.92603485 + 142 7.92603485 + 143 8.03159495 + 144 8.03159495 + 145 8.35414789 + 146 8.35414789 + 147 8.39582377 + 148 8.39582377 + 149 8.52608628 + 150 8.55630641 + 151 8.55630641 + 152 8.81908610 + 153 8.81908610 + 154 8.82893018 + 155 8.89219739 + 156 8.89219739 + 157 9.06263555 + 158 9.06263555 + 159 9.08914764 + 160 9.17920443 + 161 9.29656281 + 162 9.29656281 + 163 9.29954882 + 164 9.29954882 + 165 9.35326120 + 166 9.35326120 + 167 9.58179539 + 168 9.92875569 + 169 9.92875569 + 170 9.92989865 + 171 9.92989865 + 172 9.95387365 + 173 9.95387365 + 174 10.08296317 + 175 10.08296317 + 176 10.19213954 + 177 10.58607297 + 178 10.58607297 + 179 10.60135922 + 180 10.60135922 + 181 10.86967159 + 182 11.46254364 + 183 11.46254364 + 184 12.94182101 + 185 12.94182101 + 186 12.95801538 + 187 13.41366391 + 188 14.73363735 + 189 16.02376989 + 190 16.35441737 + 191 18.72538263 + 192 18.72538263 + 193 19.07368399 + 194 19.07368399 + 195 19.39413385 + 196 19.39413385 + 197 19.64701823 + 198 20.55495807 + 199 20.55495807 + 200 21.42057613 + 201 27.19888791 + 202 27.19888791 + 203 28.00392360 + 204 28.00392360 + 205 29.08207800 + 206 29.80951945 + 207 29.83469298 + 208 30.53659634 + 209 101.78340405 + 210 102.42760338 + + Total CPU time for RHF = 27.124 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 2050.331 seconds + + + ************************************************ + | One-shot G0W0 calculation | + ************************************************ + + + + + + *** Quasiparticle energies obtained by linearization *** + + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.679203 | 18.482053 | + | 2 | 0.679203 | 18.482053 | + | 3 | 0.683845 | 18.608381 | + | 4 | 0.683845 | 18.608381 | + | 5 | 0.701280 | 19.082809 | + | 6 | 0.707158 | 19.242747 | + | 7 | 0.708017 | 19.266125 | + | 8 | 0.709497 | 19.306393 | + | 9 | 0.709497 | 19.306393 | + | 10 | 0.720331 | 19.601209 | + | 11 | 0.720345 | 19.601576 | + | 12 | 0.727896 | 19.807056 | + | 13 | 0.727896 | 19.807056 | + | 14 | 0.730419 | 19.875705 | + | 15 | 0.730419 | 19.875705 | + | 16 | 0.737011 | 20.055092 | + | 17 | 0.740514 | 20.150404 | + | 18 | 0.740514 | 20.150404 | + | 19 | 0.751451 | 20.448035 | + | 20 | 0.751451 | 20.448035 | + | 21 | 0.761642 | 20.725330 | + | 22 | 0.791126 | 21.527634 | + | 23 | 0.808545 | 22.001623 | + | 24 | 0.808545 | 22.001623 | + | 25 | 0.822001 | 22.367782 | + | 26 | 0.822001 | 22.367782 | + | 27 | 0.831408 | 22.623771 | + | 28 | 0.847736 | 23.068068 | + | 29 | 0.850652 | 23.147433 | + | 30 | 0.850652 | 23.147433 | + | 31 | 0.851707 | 23.176126 | + | 32 | 0.876480 | 23.850243 | + ------------------------------------------------------------- + + ------------------------------------------------------------------------------- + One-shot G0W0 calculation + ------------------------------------------------------------------------------- + | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | + ------------------------------------------------------------------------------- + | 1 | -426.798571 | 12.956451 | 0.714261 | -417.544277 | + | 2 | -426.703933 | 12.874424 | 0.825521 | -416.075829 | + | 3 | -39.970123 | 4.530946 | 0.647903 | -37.034509 | + | 4 | -21.230770 | 1.315013 | 0.908175 | -20.036507 | + | 5 | -17.255265 | 0.766596 | 0.926446 | -16.545055 | + | 6 | -16.675724 | -0.640930 | 0.938712 | -17.277372 | + | 7 | -16.675724 | -0.640930 | 0.938712 | -17.277372 | + | 8 | 1.795956 | -0.075849 | 0.997740 | 1.720278 | + | 9 | 1.885441 | -0.159177 | 0.995050 | 1.727051 | + | 10 | 2.590401 | -0.142199 | 0.996215 | 2.448740 | + | 11 | 2.590401 | -0.142199 | 0.996215 | 2.448740 | + | 12 | 2.925852 | -0.434740 | 0.984984 | 2.497641 | + | 13 | 2.925852 | -0.434740 | 0.984984 | 2.497641 | + | 14 | 3.438536 | -0.102369 | 0.997232 | 3.336450 | + | 15 | 4.851910 | -1.095794 | 0.964625 | 3.794880 | + | 16 | 4.851910 | -1.095794 | 0.964625 | 3.794880 | + | 17 | 5.295317 | -0.158556 | 0.995455 | 5.137482 | + | 18 | 8.041978 | -0.358590 | 0.990771 | 7.686697 | + | 19 | 8.041978 | -0.358590 | 0.990771 | 7.686697 | + | 20 | 8.166990 | -0.443372 | 0.987790 | 7.729032 | + | 21 | 8.248015 | -0.239938 | 0.993413 | 8.009657 | + | 22 | 9.549717 | -0.366537 | 0.990539 | 9.186648 | + | 23 | 10.117558 | -0.535483 | 0.986624 | 9.589237 | + | 24 | 10.117558 | -0.535483 | 0.986624 | 9.589237 | + | 25 | 11.196934 | -0.244640 | 0.992913 | 10.954027 | + | 26 | 11.196934 | -0.244640 | 0.992913 | 10.954027 | + | 27 | 11.308412 | -0.649702 | 0.981169 | 10.670944 | + | 28 | 11.308412 | -0.649702 | 0.981169 | 10.670944 | + | 29 | 11.464667 | -0.360778 | 0.989935 | 11.107520 | + | 30 | 11.464667 | -0.360778 | 0.989935 | 11.107520 | + | 31 | 12.586941 | -0.378960 | 0.988902 | 12.212187 | + | 32 | 16.394284 | -0.398308 | 0.988827 | 16.000427 | + | 33 | 17.450076 | -0.660529 | 0.977879 | 16.804158 | + | 34 | 17.450076 | -0.660529 | 0.977879 | 16.804158 | + | 35 | 17.866395 | -0.889784 | 0.977611 | 16.996532 | + | 36 | 20.087833 | -0.841251 | 0.971049 | 19.270937 | + | 37 | 22.581733 | -1.180209 | 0.893700 | 21.526980 | + | 38 | 22.581733 | -1.180209 | 0.893700 | 21.526980 | + | 39 | 24.276352 | -1.279527 | 0.896822 | 23.128843 | + | 40 | 24.646466 | -0.871461 | 0.948977 | 23.819469 | + | 41 | 25.701388 | -0.966116 | 0.834146 | 24.895506 | + | 42 | 25.701388 | -0.966116 | 0.834146 | 24.895506 | + | 43 | 25.832339 | -1.223460 | 0.920427 | 24.706234 | + | 44 | 25.832339 | -1.223460 | 0.920427 | 24.706234 | + | 45 | 27.971820 | -2.007557 | 0.617878 | 26.731394 | + | 46 | 27.971820 | -2.007557 | 0.617878 | 26.731394 | + | 47 | 28.283854 | -1.329558 | 0.594548 | 27.493368 | + | 48 | 28.283854 | -1.329558 | 0.594548 | 27.493368 | + | 49 | 28.390605 | -1.460985 | 0.756005 | 27.286094 | + | 50 | 28.390605 | -1.460985 | 0.756005 | 27.286094 | + | 51 | 28.588946 | -2.174450 | 0.838845 | 26.764920 | + | 52 | 32.002611 | -0.939126 | 0.728206 | 31.318734 | + | 53 | 32.002611 | -0.939126 | 0.728206 | 31.318734 | + | 54 | 32.160371 | -0.712756 | 0.707903 | 31.655808 | + | 55 | 32.160371 | -0.712756 | 0.707903 | 31.655808 | + | 56 | 34.703760 | -1.189667 | 0.729582 | 33.835801 | + | 57 | 35.404007 | -0.461054 | 0.552574 | 35.149240 | + | 58 | 35.406504 | -1.468615 | 0.552185 | 34.595556 | + | 59 | 35.406504 | -1.468615 | 0.552185 | 34.595556 | + | 60 | 39.105705 | -2.267774 | 0.433777 | 38.121997 | + | 61 | 39.467750 | 0.110241 | 0.180108 | 39.487606 | + | 62 | 39.467750 | 0.110241 | 0.180108 | 39.487606 | + | 63 | 39.567664 | -0.994970 | 0.466629 | 39.103382 | + | 64 | 39.567664 | -0.994970 | 0.466629 | 39.103382 | + | 65 | 40.787510 | -1.172127 | 0.683983 | 39.985795 | + | 66 | 47.349590 | -2.015068 | 0.440445 | 46.462063 | + | 67 | 48.824921 | -2.046988 | 0.226911 | 48.360436 | + | 68 | 50.632116 | -3.225173 | 0.104636 | 50.294648 | + | 69 | 50.632116 | -3.225173 | 0.104636 | 50.294648 | + | 70 | 52.846225 | -2.395697 | 0.355788 | 51.993866 | + | 71 | 52.846225 | -2.395697 | 0.355788 | 51.993866 | + | 72 | 53.919401 | -1.126038 | 0.132110 | 53.770640 | + | 73 | 53.919401 | -1.126038 | 0.132110 | 53.770640 | + | 74 | 59.203843 | -1.408949 | 0.125152 | 59.027511 | + | 75 | 59.203843 | -1.408949 | 0.125152 | 59.027511 | + | 76 | 60.694114 | -3.131648 | 0.157025 | 60.202367 | + | 77 | 60.694114 | -3.131648 | 0.157025 | 60.202367 | + | 78 | 62.496987 | -2.300793 | 0.318829 | 61.763428 | + | 79 | 67.224126 | -3.008647 | 0.145356 | 66.786800 | + | 80 | 69.131264 | -3.387929 | 0.147489 | 68.631582 | + | 81 | 69.131264 | -3.387929 | 0.147489 | 68.631581 | + | 82 | 72.349478 | -0.533963 | 0.193494 | 72.246159 | + | 83 | 72.349478 | -0.533963 | 0.193494 | 72.246159 | + | 84 | 73.579545 | -1.868994 | 0.221592 | 73.165390 | + | 85 | 76.507710 | -1.774387 | 0.217194 | 76.122325 | + | 86 | 76.507710 | -1.774387 | 0.217194 | 76.122325 | + | 87 | 78.099161 | -0.865186 | 0.094689 | 78.017237 | + | 88 | 81.191598 | -2.285773 | 0.127618 | 80.899892 | + | 89 | 83.507511 | -1.611208 | 0.148324 | 83.268531 | + | 90 | 83.507511 | -1.611208 | 0.148324 | 83.268531 | + | 91 | 84.381754 | -1.017658 | 0.257979 | 84.119220 | + | 92 | 84.381754 | -1.017658 | 0.257979 | 84.119220 | + | 93 | 84.985287 | -0.734540 | 0.235283 | 84.812462 | + | 94 | 84.985287 | -0.734540 | 0.235283 | 84.812462 | + | 95 | 85.250534 | -1.772180 | 0.207148 | 84.883431 | + | 96 | 85.250534 | -1.772180 | 0.207148 | 84.883431 | + | 97 | 85.324453 | -2.024999 | 0.218938 | 84.881104 | + | 98 | 85.324453 | -2.024999 | 0.218938 | 84.881104 | + | 99 | 85.425525 | -3.938902 | 0.150668 | 84.832059 | + | 100 | 85.425525 | -3.938902 | 0.150668 | 84.832059 | + | 101 | 85.550894 | -2.137810 | 0.210992 | 85.099834 | + | 102 | 90.703192 | -2.520506 | 0.085123 | 90.488638 | + | 103 | 90.703192 | -2.520507 | 0.085123 | 90.488638 | + | 104 | 93.075165 | -1.252962 | 0.294795 | 92.705798 | + | 105 | 97.084237 | -2.309198 | 0.206292 | 96.607867 | + | 106 | 98.088597 | -0.610097 | 0.163774 | 97.988679 | + | 107 | 98.088597 | -0.610097 | 0.163774 | 97.988679 | + | 108 | 99.274563 | -1.990225 | 0.132834 | 99.010194 | + | 109 | 99.274563 | -1.990225 | 0.132834 | 99.010194 | + | 110 | 105.667691 | -2.411055 | 0.090643 | 105.449145 | + | 111 | 105.667691 | -2.411055 | 0.090643 | 105.449145 | + | 112 | 106.162584 | -3.260064 | 0.095875 | 105.850025 | + | 113 | 106.162584 | -3.260064 | 0.095875 | 105.850025 | + | 114 | 107.213749 | -2.997392 | 0.173101 | 106.694897 | + | 115 | 107.213749 | -2.997392 | 0.173101 | 106.694897 | + | 116 | 112.861267 | 0.127926 | 0.049159 | 112.867555 | + | 117 | 112.861267 | 0.127926 | 0.049159 | 112.867555 | + | 118 | 114.731442 | -1.244744 | 0.126327 | 114.574198 | + | 119 | 115.509785 | -0.994972 | 0.156336 | 115.354235 | + | 120 | 115.509785 | -0.994972 | 0.156336 | 115.354235 | + | 121 | 117.755490 | -0.353250 | 0.087904 | 117.724438 | + | 122 | 117.755490 | -0.353250 | 0.087904 | 117.724438 | + | 123 | 121.672117 | -0.093010 | 0.037718 | 121.668609 | + | 124 | 124.309097 | -2.626087 | 0.097291 | 124.053602 | + | 125 | 129.255892 | -2.098765 | 0.128971 | 128.985212 | + | 126 | 140.390213 | -2.245334 | 0.043540 | 140.292452 | + | 127 | 140.474868 | -1.881126 | 0.174889 | 140.145881 | + | 128 | 140.474868 | -1.881126 | 0.174889 | 140.145881 | + | 129 | 141.545780 | -2.777107 | 0.100872 | 141.265647 | + | 130 | 141.545780 | -2.777107 | 0.100872 | 141.265647 | + | 131 | 149.543799 | -3.163911 | 0.141761 | 149.095281 | + | 132 | 157.660021 | -2.253610 | 0.105425 | 157.422433 | + | 133 | 157.660021 | -2.253610 | 0.105425 | 157.422433 | + | 134 | 171.631148 | -2.586621 | 0.086041 | 171.408593 | + | 135 | 182.538956 | -2.983276 | 0.115047 | 182.195738 | + | 136 | 190.795280 | 2.279345 | 0.075611 | 190.967624 | + | 137 | 190.795280 | 2.279345 | 0.075611 | 190.967624 | + | 138 | 210.912448 | -1.699464 | 0.146513 | 210.663455 | + | 139 | 210.912448 | -1.699464 | 0.146513 | 210.663455 | + | 140 | 213.548121 | -1.856103 | 0.146399 | 213.276390 | + | 141 | 215.678394 | -2.180039 | 0.073147 | 215.518930 | + | 142 | 215.678394 | -2.180039 | 0.073147 | 215.518930 | + | 143 | 218.550830 | -1.038846 | 0.144710 | 218.400499 | + | 144 | 218.550830 | -1.038846 | 0.144710 | 218.400499 | + | 145 | 227.327943 | -2.540272 | 0.413752 | 226.276900 | + | 146 | 227.327943 | -2.540272 | 0.413752 | 226.276900 | + | 147 | 228.462002 | -5.142624 | 0.058121 | 228.163110 | + | 148 | 228.462002 | -5.142624 | 0.058121 | 228.163110 | + | 149 | 232.006625 | -2.110981 | 0.122046 | 231.748989 | + | 150 | 232.828957 | -0.227523 | 0.131442 | 232.799051 | + | 151 | 232.828957 | -0.227523 | 0.131442 | 232.799051 | + | 152 | 239.979556 | -3.322116 | 0.059938 | 239.780435 | + | 153 | 239.979556 | -3.322116 | 0.059938 | 239.780435 | + | 154 | 240.247427 | -7.216434 | 0.034940 | 239.995283 | + | 155 | 241.969016 | -16.099145 | 0.010450 | 241.800785 | + | 156 | 241.969016 | -16.099145 | 0.010450 | 241.800785 | + | 157 | 246.606874 | -2.615220 | 0.153125 | 246.206418 | + | 158 | 246.606874 | -2.615220 | 0.153125 | 246.206418 | + | 159 | 247.328305 | -3.522811 | 0.234068 | 246.503730 | + | 160 | 249.778875 | 4.058293 | 0.025137 | 249.880888 | + | 161 | 252.972359 | -2.123061 | 0.305706 | 252.323327 | + | 162 | 252.972359 | -2.123061 | 0.305706 | 252.323327 | + | 163 | 253.053613 | -4.458667 | 0.102939 | 252.594640 | + | 164 | 253.053613 | -4.458667 | 0.102939 | 252.594640 | + | 165 | 254.515201 | -2.788292 | 0.067857 | 254.325996 | + | 166 | 254.515201 | -2.788292 | 0.067857 | 254.325996 | + | 167 | 260.733933 | -3.595431 | 0.146349 | 260.207744 | + | 168 | 270.175204 | -4.535541 | 0.386345 | 268.422919 | + | 169 | 270.175204 | -4.535541 | 0.386345 | 268.422919 | + | 170 | 270.206305 | -4.754846 | 0.096665 | 269.746676 | + | 171 | 270.206305 | -4.754846 | 0.096665 | 269.746676 | + | 172 | 270.858698 | -9.047021 | 0.029635 | 270.590589 | + | 173 | 270.858698 | -9.047021 | 0.029635 | 270.590589 | + | 174 | 274.371403 | -5.835495 | 0.120155 | 273.670237 | + | 175 | 274.371403 | -5.835495 | 0.120155 | 273.670237 | + | 176 | 277.342243 | -3.981518 | 0.043392 | 277.169478 | + | 177 | 288.061718 | 1.203787 | 0.087691 | 288.167279 | + | 178 | 288.061718 | 1.203787 | 0.087691 | 288.167279 | + | 179 | 288.477678 | -22.693079 | 0.018212 | 288.064402 | + | 180 | 288.477678 | -22.693079 | 0.018212 | 288.064402 | + | 181 | 295.778830 | -1.488902 | 0.144103 | 295.564274 | + | 182 | 311.911700 | -12.250178 | 0.079241 | 310.940985 | + | 183 | 311.911700 | -12.250179 | 0.079241 | 310.940985 | + | 184 | 352.164887 | 21.068647 | 0.009491 | 352.364846 | + | 185 | 352.164887 | 21.068647 | 0.009491 | 352.364846 | + | 186 | 352.605558 | -2.810201 | 0.095460 | 352.337296 | + | 187 | 365.004386 | -6.433496 | 0.078738 | 364.497829 | + | 188 | 400.922693 | -3.612829 | 0.062023 | 400.698615 | + | 189 | 436.028988 | -4.530791 | 0.148174 | 435.357643 | + | 190 | 445.026364 | -2.014936 | 0.133308 | 444.757757 | + | 191 | 509.543615 | -3.349843 | 0.651008 | 507.362840 | + | 192 | 509.543615 | -3.349843 | 0.651008 | 507.362840 | + | 193 | 519.021378 | -3.483287 | 0.381693 | 517.691832 | + | 194 | 519.021378 | -3.483287 | 0.381693 | 517.691832 | + | 195 | 527.741263 | -5.295820 | 0.368403 | 525.790267 | + | 196 | 527.741263 | -5.295820 | 0.368403 | 525.790267 | + | 197 | 534.622597 | -2.818889 | 0.238309 | 533.950829 | + | 198 | 559.328899 | -4.525921 | 0.143012 | 558.681636 | + | 199 | 559.328899 | -4.525921 | 0.143012 | 558.681636 | + | 200 | 582.883566 | -6.619040 | 0.010957 | 582.811038 | + | 201 | 740.119438 | -4.917647 | 0.351978 | 738.388536 | + | 202 | 740.119438 | -4.917647 | 0.351978 | 738.388536 | + | 203 | 762.025575 | -9.938707 | 0.201986 | 760.018093 | + | 204 | 762.025575 | -9.938707 | 0.201986 | 760.018093 | + | 205 | 791.363651 | -3.713403 | 0.097726 | 791.000754 | + | 206 | 811.158341 | -6.955801 | 0.262729 | 809.330850 | + | 207 | 811.843347 | -8.215507 | 0.248881 | 809.798666 | + | 208 | 830.943111 | -9.359747 | 0.144014 | 829.595175 | + | 209 | 2769.667498 | -12.502175 | 0.875700 | 2758.719338 | + | 210 | 2787.197055 | -16.343132 | 0.703397 | 2775.701347 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -17.277372 + G0W0 LUMO energy (eV): 1.720278 + G0W0 HOMO-LUMO gap (eV): 18.997650 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.5921003810 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.5921003810 + Tr@RPA@G0W0 total energy = -109.5833009720 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.374834 | 10.199740 | + | 2 | 0.386521 | 10.517776 | + | 3 | 0.386521 | 10.517776 | + | 4 | 0.398713 | 10.849533 | + | 5 | 0.398713 | 10.849533 | + | 6 | 0.497562 | 13.539354 | + | 7 | 0.513037 | 13.960455 | + | 8 | 0.513037 | 13.960455 | + | 9 | 0.517544 | 14.083095 | + | 10 | 0.523959 | 14.257652 | + | 11 | 0.523959 | 14.257652 | + | 12 | 0.546681 | 14.875950 | + | 13 | 0.546681 | 14.875950 | + | 14 | 0.548773 | 14.932864 | + | 15 | 0.548905 | 14.936466 | + | 16 | 0.551140 | 14.997292 | + | 17 | 0.551140 | 14.997292 | + | 18 | 0.556146 | 15.133511 | + | 19 | 0.556574 | 15.145154 | + | 20 | 0.556574 | 15.145154 | + | 21 | 0.567890 | 15.453072 | + | 22 | 0.567890 | 15.453072 | + | 23 | 0.571141 | 15.541542 | + | 24 | 0.596111 | 16.221018 | + | 25 | 0.596111 | 16.221018 | + | 26 | 0.596873 | 16.241731 | + | 27 | 0.597954 | 16.271157 | + | 28 | 0.597954 | 16.271157 | + | 29 | 0.607091 | 16.519799 | + | 30 | 0.642645 | 17.487273 | + | 31 | 0.644569 | 17.539620 | + | 32 | 0.652463 | 17.754413 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 10.199740 eV + -------------------------------- + 6 -> 12 = 0.308966 + 6 -> 15 = 0.382807 + 6 -> 28 = -0.081926 + 7 -> 13 = 0.308966 + 7 -> 16 = 0.382807 + 7 -> 27 = 0.081926 + + -------------------------------- + Excitation n. 2: 10.517776 eV + -------------------------------- + 5 -> 12 = 0.453087 + 5 -> 15 = 0.529932 + 5 -> 28 = -0.099337 + + -------------------------------- + Excitation n. 3: 10.517776 eV + -------------------------------- + 5 -> 13 = 0.453087 + 5 -> 16 = 0.529932 + 5 -> 27 = 0.099337 + + -------------------------------- + Excitation n. 4: 10.849533 eV + -------------------------------- + 6 -> 13 = 0.317128 + 6 -> 16 = 0.376658 + 6 -> 27 = 0.071576 + 7 -> 12 = 0.317129 + 7 -> 15 = 0.376658 + 7 -> 28 = -0.071576 + + -------------------------------- + Excitation n. 5: 10.849533 eV + -------------------------------- + 6 -> 12 = 0.317129 + 6 -> 15 = 0.376658 + 6 -> 28 = -0.071576 + 7 -> 13 = -0.317128 + 7 -> 16 = -0.376658 + 7 -> 27 = -0.071576 + + -------------------------------- + Excitation n. 6: 13.539354 eV + -------------------------------- + 5 -> 9 = -0.675932 + 5 -> 14 = 0.140590 + 5 -> 20 = -0.137862 + + -------------------------------- + Excitation n. 7: 13.960455 eV + -------------------------------- + 5 -> 11 = -0.183363 + 7 -> 9 = 0.640934 + 7 -> 14 = -0.160866 + 7 -> 20 = 0.162867 + + -------------------------------- + Excitation n. 8: 13.960455 eV + -------------------------------- + 5 -> 10 = 0.183363 + 6 -> 9 = -0.640934 + 6 -> 14 = 0.160866 + 6 -> 20 = -0.162867 + + -------------------------------- + Excitation n. 9: 14.083095 eV + -------------------------------- + 4 -> 9 = 0.119244 + 5 -> 8 = -0.625154 + 5 -> 17 = -0.200553 + 5 -> 21 = 0.085424 + 6 -> 13 = 0.129535 + 7 -> 12 = -0.129535 + + -------------------------------- + Excitation n. 10: 14.257652 eV + -------------------------------- + 5 -> 11 = -0.666695 + 5 -> 24 = -0.131353 + 7 -> 9 = -0.175292 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 18.997650 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 10.199740 9.746577 -0.453163 1.029498 + 2 10.517776 10.089826 -0.427950 1.031239 + 3 10.517776 10.089826 -0.427950 1.031239 + 4 10.849533 10.424897 -0.424635 1.030721 + 5 10.849533 10.424897 -0.424635 1.030721 + 6 13.539354 13.517697 -0.021657 1.002876 + 7 13.960455 13.925514 -0.034941 1.003878 + 8 13.960455 13.925514 -0.034941 1.003878 + 9 14.083095 14.025806 -0.057290 1.006578 + 10 14.257652 14.232607 -0.025045 1.002110 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.298564 | 8.124345 | + | 2 | 0.321719 | 8.754416 | + | 3 | 0.321719 | 8.754416 | + | 4 | 0.335746 | 9.136125 | + | 5 | 0.335746 | 9.136125 | + | 6 | 0.374834 | 10.199740 | + | 7 | 0.442637 | 12.044777 | + | 8 | 0.442637 | 12.044777 | + | 9 | 0.476172 | 12.957287 | + | 10 | 0.503330 | 13.696309 | + | 11 | 0.503330 | 13.696309 | + | 12 | 0.511154 | 13.909199 | + | 13 | 0.522482 | 14.217448 | + | 14 | 0.522482 | 14.217448 | + | 15 | 0.537265 | 14.619726 | + | 16 | 0.542220 | 14.754567 | + | 17 | 0.542220 | 14.754567 | + | 18 | 0.547811 | 14.906702 | + | 19 | 0.547811 | 14.906702 | + | 20 | 0.548773 | 14.932864 | + | 21 | 0.561936 | 15.291049 | + | 22 | 0.566023 | 15.402263 | + | 23 | 0.566023 | 15.402263 | + | 24 | 0.590022 | 16.055312 | + | 25 | 0.593298 | 16.144452 | + | 26 | 0.593298 | 16.144452 | + | 27 | 0.593937 | 16.161837 | + | 28 | 0.593937 | 16.161837 | + | 29 | 0.596873 | 16.241731 | + | 30 | 0.606755 | 16.510653 | + | 31 | 0.639138 | 17.391833 | + | 32 | 0.646014 | 17.578947 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 8.124345 eV + -------------------------------- + 6 -> 13 = -0.293795 + 6 -> 16 = -0.391701 + 6 -> 27 = -0.102962 + 7 -> 12 = 0.293795 + 7 -> 15 = 0.391701 + 7 -> 28 = -0.102962 + + -------------------------------- + Excitation n. 2: 8.754416 eV + -------------------------------- + 5 -> 12 = 0.431045 + 5 -> 15 = 0.544349 + 5 -> 28 = -0.118567 + + -------------------------------- + Excitation n. 3: 8.754416 eV + -------------------------------- + 5 -> 13 = -0.431045 + 5 -> 16 = -0.544349 + 5 -> 27 = -0.118567 + + -------------------------------- + Excitation n. 4: 9.136125 eV + -------------------------------- + 6 -> 12 = -0.084015 + 6 -> 13 = 0.288391 + 6 -> 15 = -0.108362 + 6 -> 16 = 0.372058 + 6 -> 27 = 0.089162 + 7 -> 12 = 0.288391 + 7 -> 13 = 0.084015 + 7 -> 15 = 0.372058 + 7 -> 16 = 0.108362 + 7 -> 28 = -0.089162 + + -------------------------------- + Excitation n. 5: 9.136125 eV + -------------------------------- + 6 -> 12 = -0.288391 + 6 -> 13 = -0.084015 + 6 -> 15 = -0.372058 + 6 -> 16 = -0.108362 + 6 -> 28 = 0.089162 + 7 -> 12 = -0.084015 + 7 -> 13 = 0.288391 + 7 -> 15 = -0.108362 + 7 -> 16 = 0.372058 + 7 -> 27 = 0.089162 + + -------------------------------- + Excitation n. 6: 10.199740 eV + -------------------------------- + 6 -> 12 = -0.308966 + 6 -> 15 = -0.382807 + 6 -> 28 = 0.081926 + 7 -> 13 = -0.308966 + 7 -> 16 = -0.382807 + 7 -> 27 = -0.081926 + + -------------------------------- + Excitation n. 7: 12.044777 eV + -------------------------------- + 4 -> 12 = 0.426469 + 4 -> 15 = 0.543008 + 4 -> 28 = -0.120495 + + -------------------------------- + Excitation n. 8: 12.044777 eV + -------------------------------- + 4 -> 13 = 0.426469 + 4 -> 16 = 0.543008 + 4 -> 27 = 0.120495 + + -------------------------------- + Excitation n. 9: 12.957287 eV + -------------------------------- + 5 -> 9 = 0.647709 + 5 -> 14 = -0.128992 + 5 -> 20 = 0.200726 + 6 -> 10 = -0.074225 + 7 -> 11 = -0.074225 + + -------------------------------- + Excitation n. 10: 13.696309 eV + -------------------------------- + 5 -> 11 = -0.259851 + 5 -> 24 = -0.070795 + 7 -> 9 = 0.593548 + 7 -> 14 = -0.176964 + 7 -> 20 = 0.186029 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 18.997650 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 8.124345 7.480206 -0.644138 1.032097 + 2 8.754416 8.195781 -0.558635 1.031238 + 3 8.754416 8.195781 -0.558635 1.031238 + 4 9.136125 8.572477 -0.563649 1.030983 + 5 9.136125 8.572477 -0.563649 1.030983 + 6 10.199740 9.746577 -0.453163 1.029498 + 7 12.044777 11.487424 -0.557353 1.030543 + 8 12.044777 11.487424 -0.557353 1.030543 + 9 12.957287 12.868929 -0.088358 1.006782 + 10 13.696309 13.641656 -0.054654 1.004951 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@G0W0 correlation energy (singlet) = -0.4298467812 + Tr@BSE@G0W0 correlation energy (triplet) = -0.1143197557 + Tr@BSE@G0W0 correlation energy = -0.5441665369 + Tr@BSE@G0W0 total energy = -109.5353671279 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 5236.496 seconds + + Total CPU time for QuAcK = 7414.112 seconds + diff --git a/Data/N2_aVTZ.out b/Data/N2_aVTZ.out index 96d8a39..fb232a3 100644 --- a/Data/N2_aVTZ.out +++ b/Data/N2_aVTZ.out @@ -297,7 +297,7 @@ Nuclear repulsion : ----------------------------------------------------------------------- -406 significant shell pairs computed in 0.187964 seconds +406 significant shell pairs computed in 0.177026 seconds 1 2 3 @@ -325,10 +325,10 @@ Nuclear repulsion : 84 90 100 -Computed ERIs in 19.744720 seconds +Computed ERIs in 17.389604 seconds Scaling integrals by 1.0000000000000000 - Total CPU time for reading integrals = 7.477 seconds + Total CPU time for reading integrals = 6.365 seconds ************************************************ @@ -359,8 +359,8 @@ Computed ERIs in 19.744720 seconds Summary ----------------------------------------- One-electron energy = -194.1277668560 - Kinetic energy = 108.7341153515 - Potential energy = -302.8618822075 + Kinetic energy = 108.7341153514 + Potential energy = -302.8618822074 ----------------------------------------- Two-electron energy = 61.5870310180 Coulomb energy = 74.6849944022 @@ -379,2224 +379,2224 @@ Computed ERIs in 19.744720 seconds MO coefficients --------------------------------------- 1 2 3 4 5 - 1 -0.70441585 0.70496233 -0.02130615 -0.00031984 -0.00724948 - 2 0.00823022 -0.00814034 0.61671807 -0.64343785 -0.25160444 - 3 -0.03385036 0.03468288 0.09034334 -0.09495691 -0.03567655 - 4 0.00927734 -0.07177063 0.10058321 -0.48047594 -0.24534583 - 5 0.00124032 -0.00485397 -0.00213115 -0.11592231 -0.03533199 + 1 -0.70441585 0.70496233 0.02130615 0.00031984 -0.00724948 + 2 0.00823022 -0.00814034 -0.61671807 0.64343785 -0.25160444 + 3 -0.03385036 0.03468288 -0.09034334 0.09495691 -0.03567655 + 4 0.00927734 -0.07177063 -0.10058321 0.48047594 -0.24534583 + 5 0.00124032 -0.00485397 0.00213115 0.11592231 -0.03533199 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 8 -0.00693011 0.00605684 0.35084187 0.32954840 0.70810347 + 8 -0.00693011 0.00605684 -0.35084187 -0.32954840 0.70810347 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 11 0.00340657 -0.00200384 0.10988494 0.14013331 0.28305719 + 11 0.00340657 -0.00200384 -0.10988494 -0.14013331 0.28305719 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 14 0.00267165 -0.03849891 0.03329567 -0.04628268 0.13497869 + 14 0.00267165 -0.03849891 -0.03329567 0.04628268 0.13497869 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 17 0.00030469 -0.00109247 -0.00710712 -0.01515429 0.00168784 - 18 -0.00144073 0.00165271 -0.00702896 -0.00214001 -0.00746957 + 17 0.00030469 -0.00109247 0.00710712 0.01515429 0.00168784 + 18 -0.00144073 0.00165271 0.00702896 0.00214001 -0.00746957 19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 21 -0.00144073 0.00165271 -0.00702896 -0.00214001 -0.00746957 + 21 -0.00144073 0.00165271 0.00702896 0.00214001 -0.00746957 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 23 -0.00229653 0.00251703 0.02360066 0.00253392 0.01962986 - 24 -0.00532480 0.00709587 -0.00929455 0.00395065 -0.00656478 + 23 -0.00229653 0.00251703 -0.02360066 -0.00253392 0.01962986 + 24 -0.00532480 0.00709587 0.00929455 -0.00395065 -0.00656478 25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 27 -0.00532480 0.00709587 -0.00929455 0.00395065 -0.00656478 + 27 -0.00532480 0.00709587 0.00929455 -0.00395065 -0.00656478 28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 29 -0.00411787 0.00707087 0.00905950 0.01162561 0.01521819 - 30 -0.00176941 -0.00086456 0.00179542 0.00578325 0.00371277 + 29 -0.00411787 0.00707087 -0.00905950 -0.01162561 0.01521819 + 30 -0.00176941 -0.00086456 -0.00179542 -0.00578325 0.00371277 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 33 -0.00176941 -0.00086456 0.00179542 0.00578325 0.00371277 + 33 -0.00176941 -0.00086456 -0.00179542 -0.00578325 0.00371277 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 35 -0.00044485 -0.00813776 0.00081727 -0.01474696 0.00947977 + 35 -0.00044485 -0.00813776 -0.00081727 0.01474696 0.00947977 36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 38 -0.00087723 0.00086742 -0.00019787 0.00378082 0.00090950 + 38 -0.00087723 0.00086742 0.00019787 -0.00378082 0.00090950 39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 43 -0.00087723 0.00086742 -0.00019787 0.00378082 0.00090950 + 43 -0.00087723 0.00086742 0.00019787 -0.00378082 0.00090950 44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 45 -0.00155722 0.00302582 0.01511782 0.00671062 0.01535233 + 45 -0.00155722 0.00302582 -0.01511782 -0.00671062 0.01535233 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 48 -0.00072476 0.00344256 -0.00151253 0.01181102 0.00471699 + 48 -0.00072476 0.00344256 0.00151253 -0.01181102 0.00471699 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 53 -0.00072476 0.00344256 -0.00151253 0.01181102 0.00471699 + 53 -0.00072476 0.00344256 0.00151253 -0.01181102 0.00471699 54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 55 -0.00052101 0.00663957 -0.01271840 0.02429441 0.00635061 - 56 -0.70441585 -0.70496233 -0.02130615 0.00031984 -0.00724948 - 57 0.00823022 0.00814034 0.61671807 0.64343785 -0.25160444 - 58 -0.03385036 -0.03468288 0.09034334 0.09495691 -0.03567655 - 59 0.00927734 0.07177063 0.10058321 0.48047594 -0.24534583 - 60 0.00124032 0.00485397 -0.00213115 0.11592231 -0.03533199 + 55 -0.00052101 0.00663957 0.01271840 -0.02429441 0.00635061 + 56 -0.70441585 -0.70496233 0.02130615 -0.00031984 -0.00724948 + 57 0.00823022 0.00814034 -0.61671807 -0.64343785 -0.25160444 + 58 -0.03385036 -0.03468288 -0.09034334 -0.09495691 -0.03567655 + 59 0.00927734 0.07177063 -0.10058321 -0.48047594 -0.24534583 + 60 0.00124032 0.00485397 0.00213115 -0.11592231 -0.03533199 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 63 0.00693011 0.00605684 -0.35084187 0.32954840 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0.00000000 -0.66619974 2.51672770 + 97 -5.37469047 -1.57321610 0.00000000 6.03862461 1.59847651 98 0.00000000 0.00000000 -2.52606868 0.00000000 0.00000000 - 99 -2.23217324 -0.65709670 0.00000000 2.50960789 0.69253784 + 99 -2.23317915 -0.65366990 0.00000000 2.51672770 0.66619974 100 0.00000000 0.00000000 -5.21546153 0.00000000 0.00000000 - 101 0.80818137 -2.74541150 0.00000000 -1.15732089 4.19388154 - 102 -1.22778535 -0.36142970 0.00000000 1.87556084 0.51756964 + 101 0.80396666 -2.74664870 0.00000000 -1.11330650 4.20577967 + 102 -1.22833864 -0.35954482 0.00000000 1.88088185 0.49788580 103 0.00000000 0.00000000 -1.78227598 0.00000000 0.00000000 - 104 0.36142970 -1.22778535 0.00000000 -0.51756964 1.87556084 + 104 0.35954482 -1.22833864 0.00000000 -0.49788580 1.88088185 105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 106 0.45257375 -1.53740390 0.00000000 -0.11855251 0.42960874 - 107 -2.74541150 -0.80818137 0.00000000 4.19388154 1.15732089 + 106 0.45021356 -1.53809671 0.00000000 -0.11404380 0.43082755 + 107 -2.74664870 -0.80396666 0.00000000 4.20577967 1.11330650 108 0.00000000 0.00000000 -1.78227598 0.00000000 0.00000000 - 109 -1.53740390 -0.45257375 0.00000000 0.42960874 0.11855251 + 109 -1.53809671 -0.45021356 0.00000000 0.43082755 0.11404380 110 0.00000000 0.00000000 -4.23582926 0.00000000 0.00000000 106 107 108 109 110 1 -1.93380160 -2.72916616 0.20361112 6.45763730 10.60760996 @@ -2744,7 +2744,7 @@ Computed ERIs in 19.744720 seconds 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 33 0.79735233 2.27553779 -4.08079450 0.25118694 -4.17760200 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 35 0.29441856 1.40418575 -9.20702424 -2.41543388 -7.63639472 + 35 0.29441856 1.40418575 -9.20702424 -2.41543388 -7.63639471 36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38 0.92242797 -0.62181922 2.75500571 1.37664152 -0.94276041 @@ -2793,13 +2793,13 @@ Computed ERIs in 19.744720 seconds 81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 82 2.72667547 -4.39214278 -0.35274669 -1.93358687 1.07596932 83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 84 2.12511199 -4.00258274 0.12867739 -6.30398201 -9.26838580 + 84 2.12511199 -4.00258273 0.12867739 -6.30398201 -9.26838580 85 0.79735233 -2.27553779 4.08079450 0.25118694 4.17760200 86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 88 0.79735233 -2.27553779 4.08079450 0.25118694 4.17760200 89 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 90 0.29441856 -1.40418575 9.20702424 -2.41543388 7.63639472 + 90 0.29441856 -1.40418575 9.20702423 -2.41543388 7.63639471 91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 92 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 93 -0.92242797 -0.62181922 2.75500571 -1.37664152 -0.94276041 @@ -2936,12 +2936,12 @@ Computed ERIs in 19.744720 seconds 109 15.42106757 110 36.53373620 - Total CPU time for RHF = 2.955 seconds + Total CPU time for RHF = 2.068 seconds AO to MO transformation... Please be patient - Total CPU time for AO to MO transformation = 62.194 seconds + Total CPU time for AO to MO transformation = 51.837 seconds ************************************************ @@ -2950,8 +2950,50 @@ Computed ERIs in 19.744720 seconds + + *** Quasiparticle energies obtained by linearization *** + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.694322 | 18.893462 | + | 2 | 0.694322 | 18.893462 | + | 3 | 0.707311 | 19.246903 | + | 4 | 0.707311 | 19.246903 | + | 5 | 0.716626 | 19.500378 | + | 6 | 0.729510 | 19.850965 | + | 7 | 0.729589 | 19.853123 | + | 8 | 0.730852 | 19.887502 | + | 9 | 0.731916 | 19.916451 | + | 10 | 0.731916 | 19.916451 | + | 11 | 0.742522 | 20.205066 | + | 12 | 0.742522 | 20.205066 | + | 13 | 0.749568 | 20.396778 | + | 14 | 0.752465 | 20.475608 | + | 15 | 0.752465 | 20.475608 | + | 16 | 0.760304 | 20.688925 | + | 17 | 0.767558 | 20.886329 | + | 18 | 0.767558 | 20.886329 | + | 19 | 0.771953 | 21.005918 | + | 20 | 0.771953 | 21.005918 | + | 21 | 0.792690 | 21.570181 | + | 22 | 0.818745 | 22.279183 | + | 23 | 0.848443 | 23.087302 | + | 24 | 0.848443 | 23.087302 | + | 25 | 0.856036 | 23.293932 | + | 26 | 0.856036 | 23.293932 | + | 27 | 0.863924 | 23.508558 | + | 28 | 0.873565 | 23.770909 | + | 29 | 0.875541 | 23.824677 | + | 30 | 0.875541 | 23.824677 | + | 31 | 0.881722 | 23.992874 | + | 32 | 0.898977 | 24.462405 | + ------------------------------------------------------------- + ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- @@ -3126,84 +3168,84 @@ Computed ERIs in 19.744720 seconds Excitation n. 1: 10.106657 eV -------------------------------- 6 -> 11 = 0.382459 - 6 -> 16 = 0.316477 - 7 -> 10 = 0.382459 + 6 -> 16 = -0.316477 + 7 -> 10 = -0.382459 7 -> 15 = -0.316477 -------------------------------- Excitation n. 2: 10.415608 eV -------------------------------- 5 -> 10 = -0.558134 - 5 -> 15 = 0.425825 + 5 -> 15 = -0.425825 -------------------------------- Excitation n. 3: 10.415608 eV -------------------------------- - 5 -> 11 = -0.558134 + 5 -> 11 = 0.558134 5 -> 16 = -0.425825 -------------------------------- Excitation n. 4: 10.752204 eV -------------------------------- - 6 -> 10 = 0.191398 - 6 -> 11 = -0.342262 - 6 -> 15 = -0.149403 - 6 -> 16 = -0.267061 - 7 -> 10 = 0.342262 - 7 -> 11 = 0.191398 - 7 -> 15 = -0.267061 - 7 -> 16 = 0.149403 + 6 -> 10 = 0.168474 + 6 -> 11 = -0.354109 + 6 -> 15 = 0.131653 + 6 -> 16 = 0.276243 + 7 -> 10 = -0.354109 + 7 -> 11 = -0.168474 + 7 -> 15 = -0.276243 + 7 -> 16 = 0.131653 -------------------------------- Excitation n. 5: 10.752204 eV -------------------------------- - 6 -> 10 = -0.342262 - 6 -> 11 = -0.191398 - 6 -> 15 = 0.267061 - 6 -> 16 = -0.149403 - 7 -> 10 = 0.191398 - 7 -> 11 = -0.342262 - 7 -> 15 = -0.149403 - 7 -> 16 = -0.267061 + 6 -> 10 = -0.354109 + 6 -> 11 = -0.168474 + 6 -> 15 = -0.276243 + 6 -> 16 = 0.131653 + 7 -> 10 = -0.168474 + 7 -> 11 = 0.354109 + 7 -> 15 = -0.131653 + 7 -> 16 = -0.276243 -------------------------------- Excitation n. 6: 13.595489 eV -------------------------------- 5 -> 9 = -0.677970 - 5 -> 14 = 0.161774 + 5 -> 14 = -0.161774 5 -> 21 = -0.090594 -------------------------------- Excitation n. 7: 13.977102 eV -------------------------------- - 5 -> 13 = 0.204654 - 7 -> 9 = -0.640025 + 5 -> 13 = -0.204654 + 7 -> 9 = 0.640025 7 -> 14 = 0.184864 - 7 -> 21 = -0.110256 + 7 -> 21 = 0.110256 -------------------------------- Excitation n. 8: 13.977102 eV -------------------------------- - 5 -> 12 = 0.204654 + 5 -> 12 = -0.204654 6 -> 9 = -0.640025 - 6 -> 14 = 0.184864 + 6 -> 14 = -0.184864 6 -> 21 = -0.110256 -------------------------------- Excitation n. 9: 13.979075 eV -------------------------------- - 4 -> 9 = 0.130913 + 4 -> 9 = -0.130913 5 -> 8 = 0.625217 - 5 -> 17 = 0.165571 + 5 -> 17 = -0.165571 6 -> 10 = 0.166825 - 7 -> 11 = -0.166825 + 7 -> 11 = 0.166825 -------------------------------- Excitation n. 10: 14.243450 eV -------------------------------- - 5 -> 12 = 0.667515 - 5 -> 23 = 0.092702 - 6 -> 9 = 0.195625 + 5 -> 12 = -0.667509 + 5 -> 23 = 0.092701 + 6 -> 9 = 0.195623 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies @@ -3230,115 +3272,120 @@ Computed ERIs in 19.744720 seconds ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- - | 1 | 0.349126 | 9.500191 | - | 2 | 0.361977 | 9.849905 | - | 3 | 0.361977 | 9.849905 | - | 4 | 0.374390 | 10.187661 | - | 5 | 0.374390 | 10.187661 | - | 6 | 0.400157 | 10.888821 | - | 7 | 0.474059 | 12.899790 | - | 8 | 0.474059 | 12.899791 | - | 9 | 0.484512 | 13.184254 | - | 10 | 0.509493 | 13.864022 | - | 11 | 0.509493 | 13.864022 | - | 12 | 0.515136 | 14.017553 | - | 13 | 0.531432 | 14.461002 | - | 14 | 0.531432 | 14.461002 | - | 15 | 0.539589 | 14.682976 | - | 16 | 0.545585 | 14.846121 | - | 17 | 0.545585 | 14.846121 | - | 18 | 0.547237 | 14.891069 | - | 19 | 0.547237 | 14.891069 | - | 20 | 0.552008 | 15.020912 | - | 21 | 0.568464 | 15.468698 | - | 22 | 0.574044 | 15.620533 | - | 23 | 0.574044 | 15.620533 | - | 24 | 0.596559 | 16.233189 | - | 25 | 0.596559 | 16.233189 | - | 26 | 0.596653 | 16.235762 | - | 27 | 0.601481 | 16.367139 | - | 28 | 0.601481 | 16.367139 | - | 29 | 0.605373 | 16.473036 | - | 30 | 0.614003 | 16.707864 | - | 31 | 0.645222 | 17.557380 | - | 32 | 0.653030 | 17.769839 | + | 1 | 0.294900 | 8.024647 | + | 2 | 0.318178 | 8.658054 | + | 3 | 0.318178 | 8.658054 | + | 4 | 0.332316 | 9.042770 | + | 5 | 0.332316 | 9.042770 | + | 6 | 0.371413 | 10.106657 | + | 7 | 0.440157 | 11.977287 | + | 8 | 0.440157 | 11.977287 | + | 9 | 0.474664 | 12.916274 | + | 10 | 0.502425 | 13.671682 | + | 11 | 0.502425 | 13.671682 | + | 12 | 0.506796 | 13.790628 | + | 13 | 0.521814 | 14.199274 | + | 14 | 0.521814 | 14.199274 | + | 15 | 0.534939 | 14.556428 | + | 16 | 0.540651 | 14.711858 | + | 17 | 0.540651 | 14.711858 | + | 18 | 0.544992 | 14.829997 | + | 19 | 0.544992 | 14.829997 | + | 20 | 0.547935 | 14.910078 | + | 21 | 0.562144 | 15.296730 | + | 22 | 0.569616 | 15.500027 | + | 23 | 0.569616 | 15.500027 | + | 24 | 0.592441 | 16.121137 | + | 25 | 0.594557 | 16.178709 | + | 26 | 0.594557 | 16.178709 | + | 27 | 0.598244 | 16.279060 | + | 28 | 0.598244 | 16.279060 | + | 29 | 0.602406 | 16.392304 | + | 30 | 0.609678 | 16.590177 | + | 31 | 0.647436 | 17.617626 | + | 32 | 0.650368 | 17.697419 | ------------------------------------------------------------- -------------------------------- - Excitation n. 1: 9.500191 eV + Excitation n. 1: 8.024647 eV -------------------------------- - 6 -> 10 = -0.381683 - 6 -> 15 = 0.321719 - 7 -> 11 = 0.381683 - 7 -> 16 = 0.321719 + 6 -> 10 = 0.365580 + 6 -> 15 = 0.335491 + 6 -> 25 = -0.079281 + 7 -> 11 = 0.365580 + 7 -> 16 = -0.335491 + 7 -> 26 = 0.079281 -------------------------------- - Excitation n. 2: 9.849905 eV + Excitation n. 2: 8.658054 eV -------------------------------- - 5 -> 10 = 0.554735 - 5 -> 15 = -0.430938 + 5 -> 10 = -0.534012 + 5 -> 15 = -0.454463 + 5 -> 25 = 0.081967 -------------------------------- - Excitation n. 3: 9.849905 eV + Excitation n. 3: 8.658054 eV -------------------------------- - 5 -> 11 = -0.554735 - 5 -> 16 = -0.430938 + 5 -> 11 = -0.534012 + 5 -> 16 = 0.454463 + 5 -> 26 = -0.081967 -------------------------------- - Excitation n. 4: 10.187661 eV + Excitation n. 4: 9.042770 eV -------------------------------- - 6 -> 10 = -0.384758 - 6 -> 15 = 0.310903 - 7 -> 11 = -0.384758 - 7 -> 16 = -0.310903 + 6 -> 10 = 0.371392 + 6 -> 15 = 0.325444 + 7 -> 11 = -0.371392 + 7 -> 16 = 0.325444 -------------------------------- - Excitation n. 5: 10.187661 eV + Excitation n. 5: 9.042770 eV -------------------------------- - 6 -> 11 = -0.384758 - 6 -> 16 = -0.310903 - 7 -> 10 = 0.384758 - 7 -> 15 = -0.310903 + 6 -> 11 = -0.371392 + 6 -> 16 = 0.325444 + 7 -> 10 = -0.371392 + 7 -> 15 = -0.325444 -------------------------------- - Excitation n. 6: 10.888821 eV + Excitation n. 6: 10.106657 eV -------------------------------- - 6 -> 11 = 0.399210 - 6 -> 16 = 0.306562 - 7 -> 10 = 0.399210 - 7 -> 15 = -0.306562 + 6 -> 11 = -0.382459 + 6 -> 16 = 0.316477 + 7 -> 10 = 0.382459 + 7 -> 15 = 0.316477 -------------------------------- - Excitation n. 7: 12.899790 eV + Excitation n. 7: 11.977287 eV -------------------------------- - 4 -> 10 = -0.501807 - 4 -> 15 = 0.409236 - 5 -> 12 = 0.255995 - 5 -> 23 = 0.084173 + 4 -> 10 = 0.528526 + 4 -> 15 = 0.455215 + 4 -> 25 = -0.083779 -------------------------------- - Excitation n. 8: 12.899791 eV + Excitation n. 8: 11.977287 eV -------------------------------- - 4 -> 11 = 0.501807 - 4 -> 16 = 0.409236 - 5 -> 13 = 0.255995 - 5 -> 24 = -0.084173 + 4 -> 11 = 0.528526 + 4 -> 16 = -0.455215 + 4 -> 26 = 0.083779 -------------------------------- - Excitation n. 9: 13.184254 eV + Excitation n. 9: 12.916274 eV -------------------------------- - 5 -> 9 = -0.670612 - 5 -> 14 = 0.162167 - 5 -> 21 = -0.128332 + 4 -> 8 = 0.071908 + 5 -> 9 = -0.655723 + 5 -> 14 = -0.150386 + 5 -> 21 = -0.148272 + 6 -> 12 = -0.084474 + 7 -> 13 = 0.084474 -------------------------------- - Excitation n. 10: 13.864022 eV + Excitation n. 10: 13.671682 eV -------------------------------- - 5 -> 13 = 0.121886 - 7 -> 9 = -0.646369 - 7 -> 14 = 0.210489 - 7 -> 21 = -0.129219 + 5 -> 13 = 0.287615 + 7 -> 9 = -0.589119 + 7 -> 14 = -0.206480 + 7 -> 21 = -0.133600 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies @@ -3347,27 +3394,27 @@ Computed ERIs in 19.744720 seconds --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- - 1 9.500191 8.461350 -1.038842 1.060437 - 2 9.849905 9.267063 -0.582841 1.050031 - 3 9.849905 9.267063 -0.582841 1.050031 - 4 10.187661 9.241402 -0.946259 1.059745 - 5 10.187661 9.241402 -0.946259 1.059745 - 6 10.888821 10.063905 -0.824916 1.058422 - 7 12.899790 12.620268 -0.279523 1.027070 - 8 12.899791 12.620268 -0.279523 1.027070 - 9 13.184254 13.157057 -0.027198 1.005057 - 10 13.864022 13.762102 -0.101920 1.009590 + 1 8.024647 7.380284 -0.644363 1.032059 + 2 8.658054 8.101882 -0.556172 1.031096 + 3 8.658054 8.101882 -0.556172 1.031096 + 4 9.042770 8.480323 -0.562447 1.030899 + 5 9.042770 8.480323 -0.562447 1.030899 + 6 10.106657 9.655620 -0.451036 1.029347 + 7 11.977287 11.421282 -0.556004 1.030457 + 8 11.977287 11.421282 -0.556004 1.030457 + 9 12.916274 12.815112 -0.101163 1.007718 + 10 13.671682 13.609214 -0.062468 1.005589 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.3869875761 - Tr@BSE@G0W0 correlation energy (triplet) = -0.1152176747 - Tr@BSE@G0W0 correlation energy = -0.5022052508 - Tr@BSE@G0W0 total energy = -109.4872039073 + Tr@BSE@G0W0 correlation energy (triplet) = -0.0921289071 + Tr@BSE@G0W0 correlation energy = -0.4791164832 + Tr@BSE@G0W0 total energy = -109.4641151397 ------------------------------------------------------------------------------- - Total CPU time for G0W0 = 358.810 seconds + Total CPU time for G0W0 = 203.362 seconds - Total CPU time for QuAcK = 433.529 seconds + Total CPU time for QuAcK = 264.763 seconds diff --git a/Data/acrolein_aVDZ.out b/Data/acrolein_aVDZ.out index 684701f..86edbdc 100644 --- a/Data/acrolein_aVDZ.out +++ b/Data/acrolein_aVDZ.out @@ -589,7 +589,7 @@ Nuclear repulsion : ----------------------------------------------------------------------- -1574 significant shell pairs computed in 0.166316 seconds +1574 significant shell pairs computed in 0.148372 seconds 1 2 3 @@ -645,10 +645,10 @@ Nuclear repulsion : 129 130 133 -Computed ERIs in 52.987306 seconds +Computed ERIs in 52.785866 seconds Scaling integrals by 1.0000000000000000 - Total CPU time for reading integrals = 33.355 seconds + Total CPU time for reading integrals = 30.648 seconds ************************************************ @@ -662,17 +662,17 @@ Computed ERIs in 52.987306 seconds | # | 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 | + | 2 | -158.5658838317 | 1.819848 | 0.009258 | + | 3 | -212.8230729933 | 1.208459 | 0.055871 | + | 4 | -185.8976516780 | 0.424051 | 0.030392 | + | 5 | -189.7932841870 | 0.608932 | 0.045240 | + | 6 | -198.0812861863 | 0.497361 | 0.286742 | + | 7 | -190.2729791226 | 0.114674 | 0.428730 | + | 8 | -190.7352022374 | 0.041832 | 0.431562 | + | 9 | -190.8246722931 | 0.010553 | 0.432575 | + | 10 | -190.7833524573 | 0.002762 | 0.431953 | + | 11 | -190.7847615890 | 0.000662 | 0.431543 | + | 12 | -190.7925617296 | 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 | @@ -689,7 +689,7 @@ Computed ERIs in 52.987306 seconds Summary ----------------------------------------- One-electron energy = -462.9168544263 - Kinetic energy = 190.4855427231 + Kinetic energy = 190.4855427232 Potential energy = -653.4023971494 ----------------------------------------- Two-electron energy = 168.9379656810 @@ -709,703 +709,703 @@ Computed ERIs in 52.987306 seconds MO coefficients --------------------------------------- 1 2 3 4 5 - 1 -0.00003633 -1.00219576 -0.00030402 -0.00494479 0.01571375 - 2 -0.00023365 -0.01221477 -0.00004837 0.00042606 -0.43622211 - 3 -0.00760039 0.00249729 0.00950871 0.00313181 -0.02801234 - 4 -0.00889890 0.00473704 0.00860700 0.00657091 0.10750128 - 5 0.00030912 0.00081349 -0.00002698 0.00040588 0.24928120 - 6 -0.00009822 -0.00057677 0.00004572 0.00030501 -0.11364551 + 1 -0.00003633 -1.00219576 -0.00030402 -0.00494479 -0.01571375 + 2 -0.00023365 -0.01221477 -0.00004837 0.00042606 0.43622211 + 3 -0.00760039 0.00249729 0.00950871 0.00313181 0.02801234 + 4 -0.00889890 0.00473704 0.00860700 0.00657091 -0.10750128 + 5 0.00030912 0.00081349 -0.00002698 0.00040588 -0.24928120 + 6 -0.00009822 -0.00057677 0.00004572 0.00030501 0.11364551 7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 8 -0.00264412 0.00103765 0.00384145 0.00121623 0.01330155 - 9 -0.00286924 0.00089973 0.00279272 0.00146385 -0.03727684 + 8 -0.00264412 0.00103765 0.00384145 0.00121623 -0.01330155 + 9 -0.00286924 0.00089973 0.00279272 0.00146385 0.03727684 10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 11 -0.00049756 0.00043149 0.00166829 0.00116019 0.00521969 - 12 -0.00148897 0.00187016 0.00186537 0.00111623 0.00973270 + 11 -0.00049756 0.00043149 0.00166829 0.00116019 -0.00521969 + 12 -0.00148897 0.00187016 0.00186537 0.00111623 -0.00973270 13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 14 0.00063309 0.00089878 0.00018367 0.00004637 -0.03272444 - 15 -0.00030053 0.00014841 -0.00002222 0.00001192 0.02542410 + 14 0.00063309 0.00089878 0.00018367 0.00004637 0.03272444 + 15 -0.00030053 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64 -0.00326402 - 65 0.05431197 + 64 0.00326402 + 65 -0.05431197 66 0.00000000 - 67 0.00290453 + 67 -0.00290453 68 0.00000000 - 69 -0.02024350 - 70 -1.23561604 - 71 -0.12857430 + 69 0.02024350 + 70 1.23561604 + 71 0.12857429 72 0.00000000 - 73 -1.17442291 + 73 1.17442291 74 0.00000000 - 75 -0.40145337 - 76 -2.95790187 - 77 -7.21175203 - 78 8.27910877 - 79 1.98290053 - 80 0.24597500 - 81 -0.09201204 + 75 0.40145337 + 76 2.95790187 + 77 7.21175203 + 78 -8.27910877 + 79 -1.98290053 + 80 -0.24597500 + 81 0.09201204 82 0.00000000 - 83 -1.81653981 - 84 0.70604073 + 83 1.81653981 + 84 -0.70604073 85 0.00000000 - 86 -0.24244093 - 87 0.08542734 + 86 0.24244093 + 87 -0.08542734 88 0.00000000 - 89 -2.34377444 - 90 -0.00612475 + 89 2.34377444 + 90 0.00612475 91 0.00000000 - 92 -2.32152567 + 92 2.32152567 93 0.00000000 - 94 -2.22622473 - 95 -5.06356024 - 96 0.08006854 + 94 2.22622473 + 95 5.06356024 + 96 -0.08006854 97 0.00000000 - 98 -5.06727426 + 98 5.06727426 99 0.00000000 - 100 -5.38054815 - 101 -0.03367294 - 102 3.92125428 - 103 -0.22410105 - 104 -0.10881951 - 105 -0.04828185 + 100 5.38054815 + 101 0.03367294 + 102 -3.92125428 + 103 0.22410105 + 104 0.10881951 + 105 0.04828185 106 0.00000000 - 107 -0.78669501 - 108 1.09127331 + 107 0.78669501 + 108 -1.09127331 109 0.00000000 - 110 0.14109606 - 111 -2.61457035 - 112 1.19329557 - 113 0.02880927 - 114 -0.02454543 + 110 -0.14109606 + 111 2.61457035 + 112 -1.19329557 + 113 -0.02880927 + 114 0.02454543 115 0.00000000 - 116 -0.21329923 - 117 1.01925724 + 116 0.21329923 + 117 -1.01925724 118 0.00000000 - 119 -0.00372487 - 120 2.12508427 - 121 -0.23561968 - 122 0.04148034 - 123 0.03007259 + 119 0.00372487 + 120 -2.12508427 + 121 0.23561968 + 122 -0.04148034 + 123 -0.03007259 124 0.00000000 - 125 -0.35161589 - 126 -0.20990920 + 125 0.35161589 + 126 0.20990920 127 0.00000000 - 128 0.07450048 - 129 1.79157572 - 130 -0.04319533 - 131 -0.01001813 - 132 -0.04093073 + 128 -0.07450048 + 129 -1.79157572 + 130 0.04319533 + 131 0.01001813 + 132 0.04093073 133 0.00000000 - 134 0.18100108 - 135 0.40807507 + 134 -0.18100108 + 135 -0.40807507 136 0.00000000 --------------------------------------- @@ -4627,7 +4627,7 @@ Computed ERIs in 52.987306 seconds 76 0.96194028 77 1.06842414 78 1.09929440 - 79 1.10864982 + 79 1.10864983 80 1.25010087 81 1.25714945 82 1.29463595 @@ -4686,12 +4686,12 @@ Computed ERIs in 52.987306 seconds 135 5.66990162 136 10.49654204 - Total CPU time for RHF = 10.132 seconds + Total CPU time for RHF = 8.729 seconds AO to MO transformation... Please be patient - Total CPU time for AO to MO transformation = 163.941 seconds + Total CPU time for AO to MO transformation = 155.017 seconds ************************************************ @@ -4700,8 +4700,50 @@ Computed ERIs in 52.987306 seconds + + *** Quasiparticle energies obtained by linearization *** + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.432994 | 11.782364 | + | 2 | 0.443898 | 12.079079 | + | 3 | 0.452293 | 12.307506 | + | 4 | 0.462894 | 12.595997 | + | 5 | 0.469036 | 12.763121 | + | 6 | 0.475094 | 12.927955 | + | 7 | 0.483214 | 13.148909 | + | 8 | 0.500003 | 13.605778 | + | 9 | 0.502205 | 13.665690 | + | 10 | 0.506127 | 13.772414 | + | 11 | 0.508967 | 13.849696 | + | 12 | 0.515218 | 14.019802 | + | 13 | 0.530307 | 14.430375 | + | 14 | 0.532075 | 14.478509 | + | 15 | 0.538848 | 14.662801 | + | 16 | 0.540825 | 14.716610 | + | 17 | 0.555117 | 15.105499 | + | 18 | 0.557965 | 15.182990 | + | 19 | 0.560996 | 15.265486 | + | 20 | 0.561773 | 15.286634 | + | 21 | 0.562453 | 15.305114 | + | 22 | 0.569984 | 15.510042 | + | 23 | 0.574213 | 15.625122 | + | 24 | 0.574595 | 15.635529 | + | 25 | 0.581758 | 15.830437 | + | 26 | 0.584082 | 15.893685 | + | 27 | 0.586197 | 15.951232 | + | 28 | 0.588420 | 16.011716 | + | 29 | 0.588473 | 16.013170 | + | 30 | 0.591776 | 16.103047 | + | 31 | 0.593796 | 16.158017 | + | 32 | 0.594931 | 16.188884 | + ------------------------------------------------------------- + ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- @@ -4903,16 +4945,16 @@ Computed ERIs in 52.987306 seconds -------------------------------- 14 -> 19 = 0.631112 14 -> 21 = -0.179563 - 14 -> 25 = 0.216059 + 14 -> 25 = -0.216059 14 -> 32 = -0.093693 - 14 -> 36 = 0.086854 + 14 -> 36 = -0.086854 -------------------------------- Excitation n. 2: 6.857814 eV -------------------------------- - 15 -> 19 = 0.685054 + 15 -> 19 = -0.685054 15 -> 25 = 0.107407 - 15 <- 19 = -0.070896 + 15 <- 19 = 0.070896 -------------------------------- Excitation n. 3: 7.567720 eV @@ -4920,28 +4962,28 @@ Computed ERIs in 52.987306 seconds 14 -> 16 = 0.456004 14 -> 17 = -0.323978 14 -> 18 = -0.316198 - 14 -> 20 = -0.119069 + 14 -> 20 = 0.119069 14 -> 29 = -0.208814 - 15 -> 19 = -0.101803 + 15 -> 19 = 0.101803 -------------------------------- Excitation n. 4: 7.849847 eV -------------------------------- - 12 -> 19 = 0.157373 + 12 -> 19 = -0.157373 14 -> 19 = -0.239233 14 -> 21 = -0.464500 14 -> 24 = 0.214591 - 14 -> 25 = 0.091502 + 14 -> 25 = -0.091502 14 -> 32 = -0.329973 - 14 -> 36 = 0.085591 - 15 -> 16 = -0.131004 + 14 -> 36 = -0.085591 + 15 -> 16 = 0.131004 -------------------------------- Excitation n. 5: 7.924975 eV -------------------------------- - 14 -> 21 = 0.091099 + 14 -> 21 = -0.091099 15 -> 16 = -0.646546 - 15 -> 22 = 0.093505 + 15 -> 22 = -0.093505 15 -> 26 = 0.136177 15 -> 27 = -0.089735 15 -> 29 = 0.113679 @@ -4949,22 +4991,22 @@ Computed ERIs in 52.987306 seconds -------------------------------- Excitation n. 6: 8.096417 eV -------------------------------- - 14 -> 16 = -0.268310 - 14 -> 17 = -0.529118 - 14 -> 18 = 0.223614 + 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 + 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 -> 20 = -0.122054 + 14 -> 22 = 0.291688 14 -> 26 = -0.112162 14 -> 28 = 0.074938 14 -> 29 = 0.078444 @@ -4982,23 +5024,23 @@ Computed ERIs in 52.987306 seconds Excitation n. 9: 8.738967 eV -------------------------------- 12 -> 19 = -0.341294 - 12 -> 25 = -0.090831 - 14 -> 21 = -0.428821 - 14 -> 24 = -0.213878 + 12 -> 25 = 0.090831 + 14 -> 21 = 0.428821 + 14 -> 24 = 0.213878 14 -> 25 = -0.317114 - 14 -> 32 = 0.167213 + 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 + 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 + 15 -> 26 = -0.075600 + 15 -> 29 = 0.148730 + 15 -> 31 = -0.085946 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies @@ -5025,138 +5067,149 @@ Computed ERIs in 52.987306 seconds ------------------------------------------------------------- | 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 | + | 1 | 0.145814 | 3.967814 | + | 2 | 0.148198 | 4.032674 | + | 3 | 0.236353 | 6.431501 | + | 4 | 0.270715 | 7.366536 | + | 5 | 0.275305 | 7.491427 | + | 6 | 0.285098 | 7.757923 | + | 7 | 0.292300 | 7.953881 | + | 8 | 0.302624 | 8.234814 | + | 9 | 0.306002 | 8.326737 | + | 10 | 0.308089 | 8.383532 | + | 11 | 0.308419 | 8.392519 | + | 12 | 0.319765 | 8.701258 | + | 13 | 0.322353 | 8.771662 | + | 14 | 0.325887 | 8.867842 | + | 15 | 0.333666 | 9.079512 | + | 16 | 0.334970 | 9.114993 | + | 17 | 0.335749 | 9.136194 | + | 18 | 0.353394 | 9.616339 | + | 19 | 0.356040 | 9.688331 | + | 20 | 0.356855 | 9.710529 | + | 21 | 0.359450 | 9.781125 | + | 22 | 0.361534 | 9.837828 | + | 23 | 0.363468 | 9.890458 | + | 24 | 0.371402 | 10.106370 | + | 25 | 0.371753 | 10.115918 | + | 26 | 0.377935 | 10.284126 | + | 27 | 0.383264 | 10.429154 | + | 28 | 0.390320 | 10.621148 | + | 29 | 0.390909 | 10.637172 | + | 30 | 0.393692 | 10.712903 | + | 31 | 0.397182 | 10.807886 | + | 32 | 0.398155 | 10.834340 | ------------------------------------------------------------- -------------------------------- - Excitation n. 1: 5.222035 eV + Excitation n. 1: 3.967814 eV -------------------------------- - 14 -> 19 = -0.666688 - 14 -> 21 = 0.129947 - 14 -> 25 = -0.191331 + 13 -> 32 = 0.079443 + 15 -> 19 = 0.660020 + 15 -> 25 = -0.169582 + 15 -> 32 = 0.157154 + 15 <- 19 = 0.094499 -------------------------------- - Excitation n. 2: 5.409916 eV + Excitation n. 2: 4.032674 eV -------------------------------- - 15 -> 19 = 0.681651 - 15 -> 21 = -0.074973 - 15 -> 25 = 0.144729 - 15 -> 32 = 0.084341 + 14 -> 19 = 0.616838 + 14 -> 21 = -0.190287 + 14 -> 25 = -0.225425 + 14 -> 32 = -0.110541 + 14 -> 36 = -0.105705 -------------------------------- - Excitation n. 3: 7.360591 eV + Excitation n. 3: 6.431501 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 + 13 -> 19 = -0.536442 + 13 -> 21 = 0.170295 + 13 -> 25 = 0.219180 + 13 -> 32 = 0.117456 + 13 -> 36 = 0.113880 + 15 -> 21 = -0.162904 + 15 -> 24 = 0.095869 + 15 -> 25 = -0.074656 + 15 -> 32 = -0.223275 + 15 -> 36 = -0.089906 -------------------------------- - Excitation n. 4: 7.919549 eV + Excitation n. 4: 7.366536 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 + 14 -> 16 = 0.413271 + 14 -> 17 = -0.367472 + 14 -> 18 = -0.292136 + 14 -> 20 = 0.134067 + 14 -> 28 = 0.091918 + 14 -> 29 = -0.249577 -------------------------------- - Excitation n. 5: 7.962073 eV + Excitation n. 5: 7.491427 eV -------------------------------- - 14 -> 19 = -0.143979 - 14 -> 21 = -0.562296 - 14 -> 24 = 0.209713 - 14 -> 25 = 0.109211 - 14 -> 32 = -0.303965 + 11 -> 19 = 0.123050 + 12 -> 19 = -0.261632 + 14 -> 19 = -0.249645 + 14 -> 21 = -0.393648 + 14 -> 24 = 0.204693 + 14 -> 25 = -0.082439 + 14 -> 32 = -0.346941 + 14 -> 36 = -0.096666 -------------------------------- - Excitation n. 6: 7.998626 eV + Excitation n. 6: 7.757923 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 + 15 -> 16 = 0.638082 + 15 -> 18 = -0.082039 + 15 -> 22 = 0.103380 + 15 -> 26 = -0.169026 + 15 -> 27 = 0.101574 + 15 -> 29 = -0.130855 -------------------------------- - Excitation n. 7: 8.272494 eV + Excitation n. 7: 7.953881 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 + 14 -> 16 = -0.267721 + 14 -> 17 = -0.452823 + 14 -> 18 = 0.302563 + 14 -> 20 = 0.150689 + 14 -> 22 = 0.114598 + 14 -> 23 = -0.153628 + 14 -> 26 = 0.083297 + 14 -> 27 = -0.116760 + 14 -> 28 = 0.171279 -------------------------------- - Excitation n. 8: 8.322762 eV + Excitation n. 8: 8.234814 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 + 14 -> 16 = -0.426219 + 14 -> 18 = -0.365377 + 14 -> 20 = 0.143461 + 14 -> 22 = -0.324650 + 14 -> 26 = 0.125540 + 14 -> 33 = 0.073092 + 14 -> 34 = -0.075272 -------------------------------- - Excitation n. 9: 8.465011 eV + Excitation n. 9: 8.326737 eV -------------------------------- - 15 -> 17 = -0.653452 - 15 -> 18 = 0.118935 - 15 -> 27 = -0.114392 - 15 -> 28 = 0.163995 + 12 -> 19 = -0.180489 + 14 -> 21 = 0.090332 + 15 -> 17 = -0.601672 + 15 -> 18 = 0.121544 + 15 -> 27 = -0.115883 + 15 -> 28 = 0.186309 + 15 -> 30 = 0.081841 -------------------------------- - Excitation n. 10: 8.718286 eV + Excitation n. 10: 8.383532 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 + 13 -> 19 = 0.207395 + 13 -> 21 = -0.102395 + 13 -> 25 = -0.103937 + 15 -> 21 = -0.585209 + 15 -> 25 = -0.139042 + 15 -> 32 = -0.238477 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies @@ -5165,27 +5218,27 @@ Computed ERIs in 52.987306 seconds --------------------------------------------------------------------------------------------------- # 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 + 1 3.967814 3.541266 -0.426549 1.030974 + 2 4.032674 3.611447 -0.421228 1.031834 + 3 6.431501 5.821412 -0.610090 1.040518 + 4 7.366536 7.305118 -0.061418 1.005262 + 5 7.491427 7.269771 -0.221656 1.017114 + 6 7.757923 7.711498 -0.046424 1.005434 + 7 7.953881 7.901598 -0.052283 1.004814 + 8 8.234814 8.198135 -0.036679 1.000991 + 9 8.326737 8.266834 -0.059903 1.005794 + 10 8.383532 8.278461 -0.105071 1.009597 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- 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 + Tr@BSE@G0W0 correlation energy (triplet) = -0.1356132521 + Tr@BSE@G0W0 correlation energy = -0.7353605369 + Tr@BSE@G0W0 total energy = -191.5255979853 ------------------------------------------------------------------------------- - Total CPU time for G0W0 = 6966.883 seconds + Total CPU time for G0W0 = 7339.950 seconds - Total CPU time for QuAcK = 7177.460 seconds + Total CPU time for QuAcK = 7537.138 seconds diff --git a/Data/butadiene_aVDZ.out b/Data/butadiene_aVDZ.out deleted file mode 100644 index 4ac2c82..0000000 --- a/Data/butadiene_aVDZ.out +++ /dev/null @@ -1,6242 +0,0 @@ - - ****************************************************************************************** - * QuAcK QuAcK QuAcK * - * __ __ __ __ __ __ __ __ __ * - * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * - * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * - *|--------------------------------------------------------------------------------------|* - ****************************************************************************************** - - ---------------------- - Number of atoms 10 - ---------------------- - - ---------------------- -Number of spin-up electron 15 -Number of spin-down electron 15 - Total number of electron 30 - ---------------------- - - ---------------------- -Number of core electron 0 -Number of Rydberg electron 0 - ---------------------- - - ------------------ - Molecular geometry - ------------------ - Atom n. 1 - Z = 6.0000000000 - Atom coordinates: 1.1465624400 0.0000000000 0.7546882000 - Atom n. 2 - Z = 6.0000000000 - Atom coordinates: -1.1465624400 0.0000000000 -0.7546882000 - Atom n. 3 - Z = 6.0000000000 - Atom coordinates: 3.4813264700 0.0000000000 -0.2248280500 - Atom n. 4 - Z = 6.0000000000 - Atom coordinates: -3.4813264700 0.0000000000 0.2248280500 - Atom n. 5 - Z = 1.0000000000 - Atom coordinates: 0.9077097800 0.0000000000 2.7888392500 - Atom n. 6 - Z = 1.0000000000 - Atom coordinates: -0.9077097800 0.0000000000 -2.7888392500 - Atom n. 7 - Z = 1.0000000000 - Atom coordinates: 3.7752581400 0.0000000000 -2.2489547000 - Atom n. 8 - Z = 1.0000000000 - Atom coordinates: -3.7752581400 0.0000000000 2.2489547000 - Atom n. 9 - Z = 1.0000000000 - Atom coordinates: 5.1366496700 0.0000000000 0.9686189000 - Atom n. 10 - Z = 1.0000000000 - Atom coordinates: -5.1366496700 0.0000000000 -0.9686189000 - - ------------------ - Nuclear repulsion energy = 103.8878101913 - ------------------ - - Gaussian basis set - ------------------ - Atom n. 1 - number of shells 9 - ------------------ - s-type shell with K = 8 - Exponents Contraction - 6665.0000000000 0.0006920000 - 1000.0000000000 0.0053290000 - 228.0000000000 0.0270770000 - 64.7100000000 0.1017180000 - 21.0600000000 0.2747400000 - 7.4950000000 0.4485640000 - 2.7970000000 0.2850740000 - 0.5215000000 0.0152040000 - s-type shell with K = 8 - Exponents Contraction - 6665.0000000000 -0.0001460000 - 1000.0000000000 -0.0011540000 - 228.0000000000 -0.0057250000 - 64.7100000000 -0.0233120000 - 21.0600000000 -0.0639550000 - 7.4950000000 -0.1499810000 - 2.7970000000 -0.1272620000 - 0.5215000000 0.5445290000 - s-type shell with K = 1 - Exponents Contraction - 0.1596000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0469000000 1.0000000000 - p-type shell with K = 3 - Exponents Contraction - 9.4390000000 0.0381090000 - 2.0020000000 0.2094800000 - 0.5456000000 0.5085570000 - p-type shell with K = 1 - Exponents Contraction - 0.1517000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.0404100000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.5500000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.1510000000 1.0000000000 - ------------------ - Atom n. 2 - number of shells 9 - ------------------ - s-type shell with K = 8 - Exponents Contraction - 6665.0000000000 0.0006920000 - 1000.0000000000 0.0053290000 - 228.0000000000 0.0270770000 - 64.7100000000 0.1017180000 - 21.0600000000 0.2747400000 - 7.4950000000 0.4485640000 - 2.7970000000 0.2850740000 - 0.5215000000 0.0152040000 - s-type shell with K = 8 - Exponents Contraction - 6665.0000000000 -0.0001460000 - 1000.0000000000 -0.0011540000 - 228.0000000000 -0.0057250000 - 64.7100000000 -0.0233120000 - 21.0600000000 -0.0639550000 - 7.4950000000 -0.1499810000 - 2.7970000000 -0.1272620000 - 0.5215000000 0.5445290000 - s-type shell with K = 1 - Exponents Contraction - 0.1596000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0469000000 1.0000000000 - p-type shell with K = 3 - Exponents Contraction - 9.4390000000 0.0381090000 - 2.0020000000 0.2094800000 - 0.5456000000 0.5085570000 - p-type shell with K = 1 - Exponents Contraction - 0.1517000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.0404100000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.5500000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.1510000000 1.0000000000 - ------------------ - Atom n. 3 - number of shells 9 - ------------------ - s-type shell with K = 8 - Exponents Contraction - 6665.0000000000 0.0006920000 - 1000.0000000000 0.0053290000 - 228.0000000000 0.0270770000 - 64.7100000000 0.1017180000 - 21.0600000000 0.2747400000 - 7.4950000000 0.4485640000 - 2.7970000000 0.2850740000 - 0.5215000000 0.0152040000 - s-type shell with K = 8 - Exponents Contraction - 6665.0000000000 -0.0001460000 - 1000.0000000000 -0.0011540000 - 228.0000000000 -0.0057250000 - 64.7100000000 -0.0233120000 - 21.0600000000 -0.0639550000 - 7.4950000000 -0.1499810000 - 2.7970000000 -0.1272620000 - 0.5215000000 0.5445290000 - s-type shell with K = 1 - Exponents Contraction - 0.1596000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0469000000 1.0000000000 - p-type shell with K = 3 - Exponents Contraction - 9.4390000000 0.0381090000 - 2.0020000000 0.2094800000 - 0.5456000000 0.5085570000 - p-type shell with K = 1 - Exponents Contraction - 0.1517000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.0404100000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.5500000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.1510000000 1.0000000000 - ------------------ - Atom n. 4 - number of shells 9 - ------------------ - s-type shell with K = 8 - Exponents Contraction - 6665.0000000000 0.0006920000 - 1000.0000000000 0.0053290000 - 228.0000000000 0.0270770000 - 64.7100000000 0.1017180000 - 21.0600000000 0.2747400000 - 7.4950000000 0.4485640000 - 2.7970000000 0.2850740000 - 0.5215000000 0.0152040000 - s-type shell with K = 8 - Exponents Contraction - 6665.0000000000 -0.0001460000 - 1000.0000000000 -0.0011540000 - 228.0000000000 -0.0057250000 - 64.7100000000 -0.0233120000 - 21.0600000000 -0.0639550000 - 7.4950000000 -0.1499810000 - 2.7970000000 -0.1272620000 - 0.5215000000 0.5445290000 - s-type shell with K = 1 - Exponents Contraction - 0.1596000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0469000000 1.0000000000 - p-type shell with K = 3 - Exponents Contraction - 9.4390000000 0.0381090000 - 2.0020000000 0.2094800000 - 0.5456000000 0.5085570000 - p-type shell with K = 1 - Exponents Contraction - 0.1517000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.0404100000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.5500000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.1510000000 1.0000000000 - ------------------ - Atom n. 5 - number of shells 5 - ------------------ - s-type shell with K = 3 - Exponents Contraction - 13.0100000000 0.0196850000 - 1.9620000000 0.1379770000 - 0.4446000000 0.4781480000 - s-type shell with K = 1 - Exponents Contraction - 0.1220000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0297400000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.7270000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.1410000000 1.0000000000 - ------------------ - Atom n. 6 - number of shells 5 - ------------------ - s-type shell with K = 3 - Exponents Contraction - 13.0100000000 0.0196850000 - 1.9620000000 0.1379770000 - 0.4446000000 0.4781480000 - s-type shell with K = 1 - Exponents Contraction - 0.1220000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0297400000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.7270000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.1410000000 1.0000000000 - ------------------ - Atom n. 7 - number of shells 5 - ------------------ - s-type shell with K = 3 - Exponents Contraction - 13.0100000000 0.0196850000 - 1.9620000000 0.1379770000 - 0.4446000000 0.4781480000 - s-type shell with K = 1 - Exponents Contraction - 0.1220000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0297400000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.7270000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.1410000000 1.0000000000 - ------------------ - Atom n. 8 - number of shells 5 - ------------------ - s-type shell with K = 3 - Exponents Contraction - 13.0100000000 0.0196850000 - 1.9620000000 0.1379770000 - 0.4446000000 0.4781480000 - s-type shell with K = 1 - Exponents Contraction - 0.1220000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0297400000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.7270000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.1410000000 1.0000000000 - ------------------ - Atom n. 9 - number of shells 5 - ------------------ - s-type shell with K = 3 - Exponents Contraction - 13.0100000000 0.0196850000 - 1.9620000000 0.1379770000 - 0.4446000000 0.4781480000 - s-type shell with K = 1 - Exponents Contraction - 0.1220000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0297400000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.7270000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.1410000000 1.0000000000 - ------------------ - Atom n. 10 - number of shells 5 - ------------------ - s-type shell with K = 3 - Exponents Contraction - 13.0100000000 0.0196850000 - 1.9620000000 0.1379770000 - 0.4446000000 0.4781480000 - s-type shell with K = 1 - Exponents Contraction - 0.1220000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0297400000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.7270000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.1410000000 1.0000000000 - ------------------ - Number of shells 66 - ------------------ - - ------------------ - Number of basis functions 154 - ------------------ - - - Nuclear Coordinates (Angstrom) - ------------------------------ - ------------------------------------------------------------------------ - Center Atomic Element Coordinates (Angstroms) - Number X Y Z ------------------------------------------------------------------------ - 1 6 C 0.606735 0.000000 0.399364 - 2 6 C -0.606735 0.000000 -0.399364 - 3 6 C 1.842239 0.000000 -0.118974 - 4 6 C -1.842239 0.000000 0.118974 - 5 1 H 0.480339 0.000000 1.475790 - 6 1 H -0.480339 0.000000 -1.475790 - 7 1 H 1.997781 0.000000 -1.190096 - 8 1 H -1.997781 0.000000 1.190096 - 9 1 H 2.718198 0.000000 0.512571 - 10 1 H -2.718198 0.000000 -0.512571 ------------------------------------------------------------------------ - - -Nuclear repulsion : -103.887802666 - - Atomic Basis set - ---------------- - ------------------------------------------------------------------------ - # Angular Coordinates (Bohr) Exponents Coefficients - Momentum X Y Z ------------------------------------------------------------------------ - 1-4 S 1.1466 0.0000 0.7547 6.66500000e+03 6.92000000e-04 - 1.00000000e+03 5.32900000e-03 - 2.28000000e+02 2.70770000e-02 - 6.47100000e+01 1.01718000e-01 - 2.10600000e+01 2.74740000e-01 - 7.49500000e+00 4.48564000e-01 - 2.79700000e+00 2.85074000e-01 - 5.21500000e-01 1.52040000e-02 - - 6.66500000e+03 -1.46000000e-04 - 1.00000000e+03 -1.15400000e-03 - 2.28000000e+02 -5.72500000e-03 - 6.47100000e+01 -2.33120000e-02 - 2.10600000e+01 -6.39550000e-02 - 7.49500000e+00 -1.49981000e-01 - 2.79700000e+00 -1.27262000e-01 - 5.21500000e-01 5.44529000e-01 - - 1.59600000e-01 1.00000000e+00 - - 4.69000000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 5-13 P 1.1466 0.0000 0.7547 9.43900000e+00 3.81090000e-02 - 2.00200000e+00 2.09480000e-01 - 5.45600000e-01 5.08557000e-01 - - 1.51700000e-01 1.00000000e+00 - - 4.04100000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 14-25 D 1.1466 0.0000 0.7547 5.50000000e-01 1.00000000e+00 - - 1.51000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ - 26-29 S -1.1466 0.0000 -0.7547 6.66500000e+03 6.92000000e-04 - 1.00000000e+03 5.32900000e-03 - 2.28000000e+02 2.70770000e-02 - 6.47100000e+01 1.01718000e-01 - 2.10600000e+01 2.74740000e-01 - 7.49500000e+00 4.48564000e-01 - 2.79700000e+00 2.85074000e-01 - 5.21500000e-01 1.52040000e-02 - - 6.66500000e+03 -1.46000000e-04 - 1.00000000e+03 -1.15400000e-03 - 2.28000000e+02 -5.72500000e-03 - 6.47100000e+01 -2.33120000e-02 - 2.10600000e+01 -6.39550000e-02 - 7.49500000e+00 -1.49981000e-01 - 2.79700000e+00 -1.27262000e-01 - 5.21500000e-01 5.44529000e-01 - - 1.59600000e-01 1.00000000e+00 - - 4.69000000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 30-38 P -1.1466 0.0000 -0.7547 9.43900000e+00 3.81090000e-02 - 2.00200000e+00 2.09480000e-01 - 5.45600000e-01 5.08557000e-01 - - 1.51700000e-01 1.00000000e+00 - - 4.04100000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 39-50 D -1.1466 0.0000 -0.7547 5.50000000e-01 1.00000000e+00 - - 1.51000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ - 51-54 S 3.4813 0.0000 -0.2248 6.66500000e+03 6.92000000e-04 - 1.00000000e+03 5.32900000e-03 - 2.28000000e+02 2.70770000e-02 - 6.47100000e+01 1.01718000e-01 - 2.10600000e+01 2.74740000e-01 - 7.49500000e+00 4.48564000e-01 - 2.79700000e+00 2.85074000e-01 - 5.21500000e-01 1.52040000e-02 - - 6.66500000e+03 -1.46000000e-04 - 1.00000000e+03 -1.15400000e-03 - 2.28000000e+02 -5.72500000e-03 - 6.47100000e+01 -2.33120000e-02 - 2.10600000e+01 -6.39550000e-02 - 7.49500000e+00 -1.49981000e-01 - 2.79700000e+00 -1.27262000e-01 - 5.21500000e-01 5.44529000e-01 - - 1.59600000e-01 1.00000000e+00 - - 4.69000000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 55-63 P 3.4813 0.0000 -0.2248 9.43900000e+00 3.81090000e-02 - 2.00200000e+00 2.09480000e-01 - 5.45600000e-01 5.08557000e-01 - - 1.51700000e-01 1.00000000e+00 - - 4.04100000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 64-75 D 3.4813 0.0000 -0.2248 5.50000000e-01 1.00000000e+00 - - 1.51000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ - 76-79 S -3.4813 0.0000 0.2248 6.66500000e+03 6.92000000e-04 - 1.00000000e+03 5.32900000e-03 - 2.28000000e+02 2.70770000e-02 - 6.47100000e+01 1.01718000e-01 - 2.10600000e+01 2.74740000e-01 - 7.49500000e+00 4.48564000e-01 - 2.79700000e+00 2.85074000e-01 - 5.21500000e-01 1.52040000e-02 - - 6.66500000e+03 -1.46000000e-04 - 1.00000000e+03 -1.15400000e-03 - 2.28000000e+02 -5.72500000e-03 - 6.47100000e+01 -2.33120000e-02 - 2.10600000e+01 -6.39550000e-02 - 7.49500000e+00 -1.49981000e-01 - 2.79700000e+00 -1.27262000e-01 - 5.21500000e-01 5.44529000e-01 - - 1.59600000e-01 1.00000000e+00 - - 4.69000000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 80-88 P -3.4813 0.0000 0.2248 9.43900000e+00 3.81090000e-02 - 2.00200000e+00 2.09480000e-01 - 5.45600000e-01 5.08557000e-01 - - 1.51700000e-01 1.00000000e+00 - - 4.04100000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 89-100D -3.4813 0.0000 0.2248 5.50000000e-01 1.00000000e+00 - - 1.51000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ -101-103S 0.9077 0.0000 2.7888 1.30100000e+01 1.96850000e-02 - 1.96200000e+00 1.37977000e-01 - 4.44600000e-01 4.78148000e-01 - - 1.22000000e-01 1.00000000e+00 - - 2.97400000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ -104-109P 0.9077 0.0000 2.7888 7.27000000e-01 1.00000000e+00 - - 1.41000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ -110-112S -0.9077 0.0000 -2.7888 1.30100000e+01 1.96850000e-02 - 1.96200000e+00 1.37977000e-01 - 4.44600000e-01 4.78148000e-01 - - 1.22000000e-01 1.00000000e+00 - - 2.97400000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ -113-118P -0.9077 0.0000 -2.7888 7.27000000e-01 1.00000000e+00 - - 1.41000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ -119-121S 3.7753 0.0000 -2.2490 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 3.7753 0.0000 -2.2490 7.27000000e-01 1.00000000e+00 - - 1.41000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ -128-130S -3.7753 0.0000 2.2490 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 -3.7753 0.0000 2.2490 7.27000000e-01 1.00000000e+00 - - 1.41000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ -137-139S 5.1367 0.0000 0.9686 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 - - ------------------------------------------------------------------------ -140-145P 5.1367 0.0000 0.9686 7.27000000e-01 1.00000000e+00 - - 1.41000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ -146-148S -5.1367 0.0000 -0.9686 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 - - ------------------------------------------------------------------------ -149-154P -5.1367 0.0000 -0.9686 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 = -413.0399347801 - Kinetic energy = 154.6741249928 - Potential energy = -567.7140597728 - ----------------------------------------- - Two-electron energy = 154.2114489136 - Coulomb energy = 177.0288187868 - Exchange energy = -22.8173698732 - ----------------------------------------- - Electronic energy = -258.8284858665 - Nuclear repulsion = 103.8878101913 - Hartree-Fock energy = -154.9406756752 - ----------------------------------------- - HF HOMO energy (eV) = -8.789367 - HF LUMO energy (eV) = 1.031801 - HF HOMO-LUMO gap (eV) = 9.821168 - ----------------------------------------- - - --------------------------------------- - MO coefficients - --------------------------------------- - 1 2 3 4 5 - 1 -0.70607614 0.70559416 -0.05964457 -0.06643065 -0.01911649 - 2 -0.00924811 0.00893623 -0.00044627 -0.00043130 0.51358991 - 3 0.00425616 -0.00857992 0.00304964 -0.01100038 -0.01611297 - 4 0.01051114 -0.02310919 0.00067521 -0.00294966 -0.09325398 - 5 0.00051183 0.00000666 0.00042152 0.00034120 -0.00622695 - 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 7 0.00027290 0.00010715 -0.00016149 -0.00017271 -0.08177986 - 8 0.00051054 0.01716785 0.00277484 0.00622201 -0.03772079 - 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 10 0.00132343 0.00339084 -0.00224997 0.00129589 -0.01135377 - 11 0.00351203 0.00156141 -0.00061681 0.00702138 -0.02921060 - 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 13 -0.00210523 0.00481057 0.00007916 0.00146772 -0.01103476 - 14 0.00081320 -0.00088137 0.00032756 0.00010448 0.02088897 - 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88 -1.35504174 1.40873176 -2.51247843 1.11443688 - 89 1.30391494 1.02848102 -1.90709170 -0.31543346 - 90 0.00000000 0.00000000 0.00000000 0.00000000 - 91 0.02214070 -0.23712004 -0.07514664 0.25189257 - 92 1.65964947 0.76784048 -1.77309860 0.06565010 - 93 0.00000000 0.00000000 0.00000000 0.00000000 - 94 1.71627253 0.66720529 -1.83845929 -0.04065851 - 95 1.94024943 0.23420891 -4.69957020 -1.63628812 - 96 0.00000000 0.00000000 0.00000000 0.00000000 - 97 1.29704957 0.73305463 -0.45636546 1.53797682 - 98 2.72983695 1.70432888 -4.22357124 -1.20224841 - 99 0.00000000 0.00000000 0.00000000 0.00000000 - 100 4.04816417 1.82812800 -5.75001943 -0.11869436 - 101 -0.33360644 0.30784519 0.02811006 -0.02579747 - 102 -2.09704565 4.75511937 2.67041657 7.87725243 - 103 -1.20847710 1.43974496 -2.42471409 3.73449071 - 104 -0.02073299 -0.05497684 -0.04575904 0.03784014 - 105 0.00000000 0.00000000 0.00000000 0.00000000 - 106 0.14195028 -0.21393693 -0.03738000 -0.08598321 - 107 -0.16250764 0.09028172 -0.06257115 -0.75244298 - 108 0.00000000 0.00000000 0.00000000 0.00000000 - 109 0.40350009 -1.14412641 -0.90017761 -1.92695945 - 110 -0.33360644 0.30784519 -0.02811006 0.02579747 - 111 -2.09704566 4.75511937 -2.67041656 -7.87725243 - 112 -1.20847710 1.43974496 2.42471409 -3.73449071 - 113 0.02073299 0.05497684 -0.04575904 0.03784014 - 114 0.00000000 0.00000000 0.00000000 0.00000000 - 115 -0.14195028 0.21393693 -0.03738000 -0.08598321 - 116 0.16250764 -0.09028172 -0.06257115 -0.75244298 - 117 0.00000000 0.00000000 0.00000000 0.00000000 - 118 -0.40350009 1.14412641 -0.90017761 -1.92695945 - 119 -0.33840178 0.16803878 -0.25029959 0.38355988 - 120 -7.26697989 -0.50734027 -6.77796851 3.32903141 - 121 0.96442627 -0.77109941 -2.19555178 0.79342367 - 122 0.00512736 -0.08421963 0.02493288 -0.07877596 - 123 0.00000000 0.00000000 0.00000000 0.00000000 - 124 -0.21789865 -0.02807584 -0.14420055 -0.01656959 - 125 0.67141365 -0.01248687 0.08230756 -0.29101549 - 126 0.00000000 0.00000000 0.00000000 0.00000000 - 127 -1.73764854 0.01262515 -1.68595670 0.47827409 - 128 -0.33840178 0.16803878 0.25029959 -0.38355988 - 129 -7.26697988 -0.50734027 6.77796851 -3.32903141 - 130 0.96442627 -0.77109941 2.19555178 -0.79342368 - 131 -0.00512736 0.08421963 0.02493288 -0.07877596 - 132 0.00000000 0.00000000 0.00000000 0.00000000 - 133 0.21789865 0.02807584 -0.14420055 -0.01656959 - 134 -0.67141365 0.01248687 0.08230756 -0.29101549 - 135 0.00000000 0.00000000 0.00000000 0.00000000 - 136 1.73764853 -0.01262515 -1.68595670 0.47827409 - 137 -0.27223317 0.18014161 -0.45421090 0.24317211 - 138 -8.92880748 -0.68544275 -7.81009428 1.27447585 - 139 0.34716251 -0.57441296 -0.97890142 -1.60617883 - 140 0.10084397 -0.07733117 0.17362642 0.03465276 - 141 0.00000000 0.00000000 0.00000000 0.00000000 - 142 0.05885893 0.04336768 0.14365203 0.03232155 - 143 1.87367684 0.06452024 1.66382239 0.12961175 - 144 0.00000000 0.00000000 0.00000000 0.00000000 - 145 1.21168370 0.18112302 0.98013257 -0.22993750 - 146 -0.27223317 0.18014161 0.45421090 -0.24317211 - 147 -8.92880748 -0.68544276 7.81009428 -1.27447585 - 148 0.34716251 -0.57441296 0.97890142 1.60617883 - 149 -0.10084397 0.07733117 0.17362642 0.03465276 - 150 0.00000000 0.00000000 0.00000000 0.00000000 - 151 -0.05885893 -0.04336768 0.14365203 0.03232155 - 152 -1.87367684 -0.06452024 1.66382239 0.12961175 - 153 0.00000000 0.00000000 0.00000000 0.00000000 - 154 -1.21168370 -0.18112302 0.98013257 -0.22993750 - - --------------------------------------- - MO energies - --------------------------------------- - 1 - 1 -11.24762097 - 2 -11.24677947 - 3 -11.23796857 - 4 -11.23796193 - 5 -1.09585297 - 6 -1.00319832 - 7 -0.83012355 - 8 -0.75730320 - 9 -0.64588134 - 10 -0.63754008 - 11 -0.55821437 - 12 -0.54621798 - 13 -0.49637637 - 14 -0.44447602 - 15 -0.32300330 - 16 0.03791798 - 17 0.04240861 - 18 0.04572571 - 19 0.06327405 - 20 0.06739261 - 21 0.08484137 - 22 0.08660270 - 23 0.11167336 - 24 0.12833120 - 25 0.12975677 - 26 0.13617000 - 27 0.14764125 - 28 0.14788471 - 29 0.16465684 - 30 0.16687424 - 31 0.17410801 - 32 0.19146882 - 33 0.19625453 - 34 0.20646111 - 35 0.21638855 - 36 0.24824872 - 37 0.25411685 - 38 0.25806298 - 39 0.29360152 - 40 0.31004152 - 41 0.32561964 - 42 0.33821397 - 43 0.34697400 - 44 0.35662321 - 45 0.38447789 - 46 0.38828225 - 47 0.40028770 - 48 0.41476633 - 49 0.43258854 - 50 0.44643396 - 51 0.44645504 - 52 0.45173798 - 53 0.46703627 - 54 0.51443448 - 55 0.51559867 - 56 0.52014344 - 57 0.52073523 - 58 0.55506042 - 59 0.56379904 - 60 0.57719183 - 61 0.58718948 - 62 0.59125004 - 63 0.61981005 - 64 0.62626036 - 65 0.62947157 - 66 0.63496326 - 67 0.63811241 - 68 0.66993838 - 69 0.68069830 - 70 0.68732281 - 71 0.68753161 - 72 0.68808969 - 73 0.70773026 - 74 0.71553399 - 75 0.73098294 - 76 0.77125325 - 77 0.82555205 - 78 0.82708984 - 79 0.83144640 - 80 0.83369243 - 81 0.85799199 - 82 0.87281509 - 83 0.88234599 - 84 0.89371434 - 85 0.90365123 - 86 0.91289100 - 87 0.94909084 - 88 0.95380924 - 89 0.96069349 - 90 1.00210097 - 91 1.02833856 - 92 1.05814679 - 93 1.06881795 - 94 1.20950744 - 95 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 - diff --git a/Data/diacetylene_aVDZ.out b/Data/diacetylene_aVDZ.out deleted file mode 100644 index 2f4026f..0000000 --- a/Data/diacetylene_aVDZ.out +++ /dev/null @@ -1,4084 +0,0 @@ - - ****************************************************************************************** - * 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 - ----------------------------------------- - 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85 -43.00866655 -114.31472721 -135.27659672 -210.87471562 -165.49846420 - 86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 88 0.80921713 0.15698998 0.06277228 2.49455549 4.35707840 - 89 -0.51015716 0.88001541 1.05955157 1.04177733 1.03628368 - 90 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 92 -0.51015716 0.88001541 1.05955157 1.04177733 1.03628368 - 93 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 94 -0.00969127 -2.33781135 -2.75505939 -0.21482854 0.60525375 - 95 -3.02612946 -4.44970281 -5.81821407 -13.10295601 -7.55758086 - 96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 98 -3.02612946 -4.44970281 -5.81821407 -13.10295601 -7.55758086 - 99 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 - 100 -8.43585606 -32.98377387 -35.38940777 -54.53843195 -42.51187243 - 101 -0.10849662 3.19031497 -3.69181960 -0.51186086 -0.25361231 - 102 -2.30585738 -1.69263596 4.12844072 -3.43040060 -6.51451960 - 103 0.05544642 0.17065689 0.42713050 -0.48534516 1.64928164 - 104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 106 -0.29727147 -1.14233459 1.37589871 0.10492793 -0.04424708 - 107 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 - 108 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 - 109 0.19670252 2.01805023 -2.46270719 -0.12927988 2.61526779 - 110 -0.10849672 3.19030648 3.69182682 0.51186282 -0.25361201 - 111 -2.30585522 -1.69262617 -4.12844279 3.43040400 -6.51451888 - 112 0.05544701 0.17065816 -0.42713011 0.48534520 1.64928161 - 113 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 115 0.29727147 1.14233152 1.37590131 0.10492866 0.04424717 - 116 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 118 -0.19670215 -2.01804414 -2.46271211 -0.12928170 -2.61526819 - 116 117 118 - 1 1.32239966 1.74072860 4.49082429 - 2 3.95513941 5.01545468 13.87241314 - 3 -1202.42261082 -594.14519174 -3411.08875164 - 4 9.07055584 -11.75601075 46.54749733 - 5 0.00000000 0.00000000 0.00000000 - 6 0.00000000 0.00000000 0.00000000 - 7 -0.36836951 1.23573082 0.16862966 - 8 -0.00000000 0.00000000 -0.00000000 - 9 -0.00000000 -0.00000000 -0.00000000 - 10 384.96098063 -357.84426583 626.32454798 - 11 -0.00000000 0.00000000 -0.00000000 - 12 0.00000000 0.00000000 -0.00000000 - 13 14.97883763 -7.11117129 0.79585821 - 14 1.15142668 0.90095003 1.38163997 - 15 0.00000000 0.00000000 0.00000000 - 16 0.00000000 0.00000000 0.00000000 - 17 1.15142668 0.90095003 1.38163997 - 18 0.00000000 0.00000000 0.00000000 - 19 -1.73220179 1.62233005 3.26396498 - 20 -27.40821442 -11.38374785 -79.41375650 - 21 0.00000000 0.00000000 0.00000000 - 22 0.00000000 -0.00000000 0.00000000 - 23 -27.40821442 -11.38374785 -79.41375650 - 24 0.00000000 0.00000000 0.00000000 - 25 -342.20703254 -239.52477309 -944.42936889 - 26 -1.32239800 1.74072880 -4.49082451 - 27 -3.95513460 5.01545544 -13.87241372 - 28 1202.42245251 -594.14643817 3411.08913045 - 29 -9.07057380 -11.75598386 -46.54750011 - 30 0.00000000 0.00000000 0.00000000 - 31 0.00000000 0.00000000 0.00000000 - 32 -0.36837055 -1.23573043 0.16862980 - 33 0.00000000 0.00000000 0.00000000 - 34 0.00000000 -0.00000000 0.00000000 - 35 384.96107126 357.84390461 626.32431644 - 36 0.00000000 0.00000000 0.00000000 - 37 0.00000000 0.00000000 0.00000000 - 38 14.97884520 7.11116069 0.79585721 - 39 -1.15142575 0.90095056 -1.38164005 - 40 0.00000000 0.00000000 0.00000000 - 41 0.00000000 0.00000000 0.00000000 - 42 -1.15142575 0.90095056 -1.38164005 - 43 0.00000000 0.00000000 0.00000000 - 44 1.73220302 1.62232695 -3.26396536 - 45 27.40821293 -11.38377796 79.41376493 - 46 0.00000000 0.00000000 0.00000000 - 47 0.00000000 -0.00000000 0.00000000 - 48 27.40821293 -11.38377796 79.41376493 - 49 0.00000000 0.00000000 0.00000000 - 50 342.20697872 -239.52512761 944.42952909 - 51 2.55428039 -2.32118635 -1.97291486 - 52 7.54254683 -6.76897940 -6.08577402 - 53 353.46111244 760.73408673 1411.26154627 - 54 -34.22244381 12.38335617 -23.94973266 - 55 0.00000000 0.00000000 0.00000000 - 56 0.00000000 0.00000000 0.00000000 - 57 -0.97285884 -0.04676274 0.78198821 - 58 -0.00000000 0.00000000 -0.00000000 - 59 -0.00000000 -0.00000000 -0.00000000 - 60 -108.72405186 -333.06819212 -529.20791858 - 61 0.00000000 0.00000000 0.00000000 - 62 0.00000000 0.00000000 0.00000000 - 63 8.08571304 -0.05713845 7.94783389 - 64 1.22958243 -1.09338677 -0.43819442 - 65 0.00000000 0.00000000 0.00000000 - 66 0.00000000 0.00000000 0.00000000 - 67 1.22958243 -1.09338677 -0.43819442 - 68 0.00000000 0.00000000 0.00000000 - 69 2.17569066 -2.38296518 -2.27360370 - 70 12.63497415 15.36577567 34.80632771 - 71 0.00000000 0.00000000 0.00000000 - 72 0.00000000 -0.00000000 0.00000000 - 73 12.63497415 15.36577567 34.80632771 - 74 0.00000000 0.00000000 0.00000000 - 75 26.20683557 97.69630999 141.54655096 - 76 -2.55428164 -2.32118411 1.97291561 - 77 -7.54255032 -6.76897259 6.08577636 - 78 -353.46092057 760.73448800 -1411.26203885 - 79 34.22246110 12.38332193 23.94973465 - 80 0.00000000 0.00000000 0.00000000 - 81 0.00000000 0.00000000 0.00000000 - 82 -0.97285892 0.04676415 0.78198809 - 83 0.00000000 -0.00000000 0.00000000 - 84 0.00000000 0.00000000 0.00000000 - 85 -108.72396629 333.06832347 -529.20813303 - 86 0.00000000 0.00000000 -0.00000000 - 87 0.00000000 0.00000000 0.00000000 - 88 8.08571494 0.05712989 7.94783533 - 89 -1.22958308 -1.09338604 0.43819467 - 90 0.00000000 0.00000000 0.00000000 - 91 0.00000000 0.00000000 0.00000000 - 92 -1.22958308 -1.09338604 0.43819467 - 93 0.00000000 0.00000000 0.00000000 - 94 -2.17569257 -2.38296274 2.27360402 - 95 -12.63497118 15.36578880 -34.80633869 - 96 0.00000000 0.00000000 0.00000000 - 97 0.00000000 -0.00000000 0.00000000 - 98 -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 - diff --git a/Data/glyoxal_aVDZ.out b/Data/glyoxal_aVDZ.out deleted file mode 100644 index 30d421a..0000000 --- a/Data/glyoxal_aVDZ.out +++ /dev/null @@ -1,4048 +0,0 @@ - - ****************************************************************************************** - * QuAcK QuAcK QuAcK * - * __ __ __ __ __ __ __ __ __ * - * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * - * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * - *|--------------------------------------------------------------------------------------|* - ****************************************************************************************** - - ---------------------- - Number of atoms 6 - ---------------------- - - ---------------------- -Number of spin-up electron 15 -Number of spin-down electron 15 - Total number of electron 30 - ---------------------- - - ---------------------- -Number of core electron 0 -Number of Rydberg electron 0 - ---------------------- - - ------------------ - Molecular geometry - ------------------ - Atom n. 1 - Z = 6.0000000000 - Atom coordinates: 1.2136028200 0.7584021500 0.0000000000 - Atom n. 2 - Z = 6.0000000000 - Atom coordinates: -1.2136028200 -0.7584021500 0.0000000000 - Atom n. 3 - Z = 8.0000000000 - Atom coordinates: 3.2558140800 -0.2645318600 0.0000000000 - Atom n. 4 - Z = 8.0000000000 - Atom coordinates: -3.2558140800 0.2645318600 0.0000000000 - Atom n. 5 - Z = 1.0000000000 - Atom coordinates: 0.9613527600 2.8188324300 0.0000000000 - Atom n. 6 - Z = 1.0000000000 - Atom coordinates: -0.9613527600 -2.8188324300 0.0000000000 - - ------------------ - Nuclear repulsion energy = 101.9768111379 - ------------------ - - Gaussian basis set - ------------------ - Atom n. 1 - number of shells 9 - ------------------ - s-type shell with K = 8 - Exponents Contraction - 6665.0000000000 0.0006920000 - 1000.0000000000 0.0053290000 - 228.0000000000 0.0270770000 - 64.7100000000 0.1017180000 - 21.0600000000 0.2747400000 - 7.4950000000 0.4485640000 - 2.7970000000 0.2850740000 - 0.5215000000 0.0152040000 - s-type shell with K = 8 - Exponents Contraction - 6665.0000000000 -0.0001460000 - 1000.0000000000 -0.0011540000 - 228.0000000000 -0.0057250000 - 64.7100000000 -0.0233120000 - 21.0600000000 -0.0639550000 - 7.4950000000 -0.1499810000 - 2.7970000000 -0.1272620000 - 0.5215000000 0.5445290000 - s-type shell with K = 1 - Exponents Contraction - 0.1596000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0469000000 1.0000000000 - p-type shell with K = 3 - Exponents Contraction - 9.4390000000 0.0381090000 - 2.0020000000 0.2094800000 - 0.5456000000 0.5085570000 - p-type shell with K = 1 - Exponents Contraction - 0.1517000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.0404100000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.5500000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.1510000000 1.0000000000 - ------------------ - Atom n. 2 - number of shells 9 - ------------------ - s-type shell with K = 8 - Exponents Contraction - 6665.0000000000 0.0006920000 - 1000.0000000000 0.0053290000 - 228.0000000000 0.0270770000 - 64.7100000000 0.1017180000 - 21.0600000000 0.2747400000 - 7.4950000000 0.4485640000 - 2.7970000000 0.2850740000 - 0.5215000000 0.0152040000 - s-type shell with K = 8 - Exponents Contraction - 6665.0000000000 -0.0001460000 - 1000.0000000000 -0.0011540000 - 228.0000000000 -0.0057250000 - 64.7100000000 -0.0233120000 - 21.0600000000 -0.0639550000 - 7.4950000000 -0.1499810000 - 2.7970000000 -0.1272620000 - 0.5215000000 0.5445290000 - s-type shell with K = 1 - Exponents Contraction - 0.1596000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0469000000 1.0000000000 - p-type shell with K = 3 - Exponents Contraction - 9.4390000000 0.0381090000 - 2.0020000000 0.2094800000 - 0.5456000000 0.5085570000 - p-type shell with K = 1 - Exponents Contraction - 0.1517000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.0404100000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.5500000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.1510000000 1.0000000000 - ------------------ - Atom n. 3 - number of shells 9 - ------------------ - s-type shell with K = 8 - Exponents Contraction - 11720.0000000000 0.0007100000 - 1759.0000000000 0.0054700000 - 400.8000000000 0.0278370000 - 113.7000000000 0.1048000000 - 37.0300000000 0.2830620000 - 13.2700000000 0.4487190000 - 5.0250000000 0.2709520000 - 1.0130000000 0.0154580000 - s-type shell with K = 8 - Exponents Contraction - 11720.0000000000 -0.0001600000 - 1759.0000000000 -0.0012630000 - 400.8000000000 -0.0062670000 - 113.7000000000 -0.0257160000 - 37.0300000000 -0.0709240000 - 13.2700000000 -0.1654110000 - 5.0250000000 -0.1169550000 - 1.0130000000 0.5573680000 - s-type shell with K = 1 - Exponents Contraction - 0.3023000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0789600000 1.0000000000 - p-type shell with K = 3 - Exponents Contraction - 17.7000000000 0.0430180000 - 3.8540000000 0.2289130000 - 1.0460000000 0.5087280000 - p-type shell with K = 1 - Exponents Contraction - 0.2753000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.0685600000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 1.1850000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.3320000000 1.0000000000 - ------------------ - Atom n. 4 - number of shells 9 - ------------------ - s-type shell with K = 8 - Exponents Contraction - 11720.0000000000 0.0007100000 - 1759.0000000000 0.0054700000 - 400.8000000000 0.0278370000 - 113.7000000000 0.1048000000 - 37.0300000000 0.2830620000 - 13.2700000000 0.4487190000 - 5.0250000000 0.2709520000 - 1.0130000000 0.0154580000 - s-type shell with K = 8 - Exponents Contraction - 11720.0000000000 -0.0001600000 - 1759.0000000000 -0.0012630000 - 400.8000000000 -0.0062670000 - 113.7000000000 -0.0257160000 - 37.0300000000 -0.0709240000 - 13.2700000000 -0.1654110000 - 5.0250000000 -0.1169550000 - 1.0130000000 0.5573680000 - s-type shell with K = 1 - Exponents Contraction - 0.3023000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0789600000 1.0000000000 - p-type shell with K = 3 - Exponents Contraction - 17.7000000000 0.0430180000 - 3.8540000000 0.2289130000 - 1.0460000000 0.5087280000 - p-type shell with K = 1 - Exponents Contraction - 0.2753000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.0685600000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 1.1850000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.3320000000 1.0000000000 - ------------------ - Atom n. 5 - number of shells 5 - ------------------ - s-type shell with K = 3 - Exponents Contraction - 13.0100000000 0.0196850000 - 1.9620000000 0.1379770000 - 0.4446000000 0.4781480000 - s-type shell with K = 1 - Exponents Contraction - 0.1220000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0297400000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.7270000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.1410000000 1.0000000000 - ------------------ - Atom n. 6 - number of shells 5 - ------------------ - s-type shell with K = 3 - Exponents Contraction - 13.0100000000 0.0196850000 - 1.9620000000 0.1379770000 - 0.4446000000 0.4781480000 - s-type shell with K = 1 - Exponents Contraction - 0.1220000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.0297400000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.7270000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.1410000000 1.0000000000 - ------------------ - Number of shells 46 - ------------------ - - ------------------ - Number of basis functions 118 - ------------------ - - - Nuclear Coordinates (Angstrom) - ------------------------------ - ------------------------------------------------------------------------ - Center Atomic Element Coordinates (Angstroms) - Number X Y Z ------------------------------------------------------------------------ - 1 6 C 0.642211 0.401329 0.000000 - 2 6 C -0.642211 -0.401329 0.000000 - 3 8 O 1.722903 -0.139984 0.000000 - 4 8 O -1.722903 0.139984 0.000000 - 5 1 H 0.508726 1.491662 0.000000 - 6 1 H -0.508726 -1.491662 0.000000 ------------------------------------------------------------------------ - - -Nuclear repulsion : -101.976803752 - - Atomic Basis set - ---------------- - ------------------------------------------------------------------------ - # Angular Coordinates (Bohr) Exponents Coefficients - Momentum X Y Z ------------------------------------------------------------------------ - 1-4 S 1.2136 0.7584 0.0000 6.66500000e+03 6.92000000e-04 - 1.00000000e+03 5.32900000e-03 - 2.28000000e+02 2.70770000e-02 - 6.47100000e+01 1.01718000e-01 - 2.10600000e+01 2.74740000e-01 - 7.49500000e+00 4.48564000e-01 - 2.79700000e+00 2.85074000e-01 - 5.21500000e-01 1.52040000e-02 - - 6.66500000e+03 -1.46000000e-04 - 1.00000000e+03 -1.15400000e-03 - 2.28000000e+02 -5.72500000e-03 - 6.47100000e+01 -2.33120000e-02 - 2.10600000e+01 -6.39550000e-02 - 7.49500000e+00 -1.49981000e-01 - 2.79700000e+00 -1.27262000e-01 - 5.21500000e-01 5.44529000e-01 - - 1.59600000e-01 1.00000000e+00 - - 4.69000000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 5-13 P 1.2136 0.7584 0.0000 9.43900000e+00 3.81090000e-02 - 2.00200000e+00 2.09480000e-01 - 5.45600000e-01 5.08557000e-01 - - 1.51700000e-01 1.00000000e+00 - - 4.04100000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 14-25 D 1.2136 0.7584 0.0000 5.50000000e-01 1.00000000e+00 - - 1.51000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ - 26-29 S -1.2136 -0.7584 0.0000 6.66500000e+03 6.92000000e-04 - 1.00000000e+03 5.32900000e-03 - 2.28000000e+02 2.70770000e-02 - 6.47100000e+01 1.01718000e-01 - 2.10600000e+01 2.74740000e-01 - 7.49500000e+00 4.48564000e-01 - 2.79700000e+00 2.85074000e-01 - 5.21500000e-01 1.52040000e-02 - - 6.66500000e+03 -1.46000000e-04 - 1.00000000e+03 -1.15400000e-03 - 2.28000000e+02 -5.72500000e-03 - 6.47100000e+01 -2.33120000e-02 - 2.10600000e+01 -6.39550000e-02 - 7.49500000e+00 -1.49981000e-01 - 2.79700000e+00 -1.27262000e-01 - 5.21500000e-01 5.44529000e-01 - - 1.59600000e-01 1.00000000e+00 - - 4.69000000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 30-38 P -1.2136 -0.7584 0.0000 9.43900000e+00 3.81090000e-02 - 2.00200000e+00 2.09480000e-01 - 5.45600000e-01 5.08557000e-01 - - 1.51700000e-01 1.00000000e+00 - - 4.04100000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 39-50 D -1.2136 -0.7584 0.0000 5.50000000e-01 1.00000000e+00 - - 1.51000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ - 51-54 S 3.2558 -0.2645 0.0000 1.17200000e+04 7.10000000e-04 - 1.75900000e+03 5.47000000e-03 - 4.00800000e+02 2.78370000e-02 - 1.13700000e+02 1.04800000e-01 - 3.70300000e+01 2.83062000e-01 - 1.32700000e+01 4.48719000e-01 - 5.02500000e+00 2.70952000e-01 - 1.01300000e+00 1.54580000e-02 - - 1.17200000e+04 -1.60000000e-04 - 1.75900000e+03 -1.26300000e-03 - 4.00800000e+02 -6.26700000e-03 - 1.13700000e+02 -2.57160000e-02 - 3.70300000e+01 -7.09240000e-02 - 1.32700000e+01 -1.65411000e-01 - 5.02500000e+00 -1.16955000e-01 - 1.01300000e+00 5.57368000e-01 - - 3.02300000e-01 1.00000000e+00 - - 7.89600000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 55-63 P 3.2558 -0.2645 0.0000 1.77000000e+01 4.30180000e-02 - 3.85400000e+00 2.28913000e-01 - 1.04600000e+00 5.08728000e-01 - - 2.75300000e-01 1.00000000e+00 - - 6.85600000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ - 64-75 D 3.2558 -0.2645 0.0000 1.18500000e+00 1.00000000e+00 - - 3.32000000e-01 1.00000000e+00 - 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89-100D -3.2558 0.2645 0.0000 1.18500000e+00 1.00000000e+00 - - 3.32000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ -101-103S 0.9614 2.8188 0.0000 1.30100000e+01 1.96850000e-02 - 1.96200000e+00 1.37977000e-01 - 4.44600000e-01 4.78148000e-01 - - 1.22000000e-01 1.00000000e+00 - - 2.97400000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ -104-109P 0.9614 2.8188 0.0000 7.27000000e-01 1.00000000e+00 - - 1.41000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ -110-112S -0.9614 -2.8188 0.0000 1.30100000e+01 1.96850000e-02 - 1.96200000e+00 1.37977000e-01 - 4.44600000e-01 4.78148000e-01 - - 1.22000000e-01 1.00000000e+00 - - 2.97400000e-02 1.00000000e+00 - - ------------------------------------------------------------------------ -113-118P -0.9614 -2.8188 0.0000 7.27000000e-01 1.00000000e+00 - - 1.41000000e-01 1.00000000e+00 - - ------------------------------------------------------------------------ - -1065 significant shell pairs computed in 0.124190 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 32.211372 seconds - Scaling integrals by 1.0000000000000000 - - Total CPU time for reading integrals = 18.356 seconds - - - ************************************************ - | Restricted Hartree-Fock calculation | - ************************************************ - - - ---------------------------------------------------- - | RHF calculation | - ---------------------------------------------------- - | # | HF energy | Conv | HL Gap | - ---------------------------------------------------- - | 1 | -156.5704076802 | 1.042371 | 0.016475 | - | 2 | -239.0029904325 | 1.534524 | 0.040513 | - | 3 | -220.0264879547 | 0.705733 | 0.052252 | - | 4 | -236.0485991250 | 0.731829 | 0.110211 | - | 5 | -228.7490106964 | 0.455446 | 0.293207 | - | 6 | -229.1241374990 | 0.210161 | 0.491711 | - | 7 | -227.1077897087 | 0.042243 | 0.478665 | - | 8 | -226.6898155184 | 0.007730 | 0.472028 | - | 9 | -226.6250883698 | 0.000838 | 0.474354 | - | 10 | -226.6262920484 | 0.000294 | 0.474467 | - | 11 | -226.6270115618 | 0.000113 | 0.474530 | - | 12 | -226.6268490706 | 0.000023 | 0.474544 | - | 13 | -226.6268027707 | 0.000007 | 0.474549 | - | 14 | -226.6268001732 | 0.000002 | 0.474551 | - | 15 | -226.6267910263 | 0.000001 | 0.474551 | - | 16 | -226.6267955051 | 0.000000 | 0.474551 | - | 17 | -226.6267942897 | 0.000000 | 0.474551 | - ---------------------------------------------------- - - ----------------------------------------- - Summary - ----------------------------------------- - One-electron energy = -511.4994282548 - Kinetic energy = 226.2689864300 - Potential energy = -737.7684146848 - ----------------------------------------- - Two-electron energy = 182.8958228272 - Coulomb energy = 210.3704007546 - Exchange energy = -27.4745779274 - ----------------------------------------- - Electronic energy = -328.6036054276 - 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97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 98 -0.45220777 0.20759388 2.03641589 2.28502050 -0.63669885 - 99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 100 -0.83601737 0.32495115 2.32503680 2.75759952 -0.33851470 - 101 0.59947174 -0.62274748 0.04592313 -0.22230156 -0.85311883 - 102 -0.06791199 -0.96228551 -1.52317383 3.84310211 -5.96268168 - 103 -0.06175869 -0.04255861 -0.02203403 -0.41831940 -0.25124718 - 104 -0.09965396 -0.17142271 -0.05621870 0.04485579 -0.01763932 - 105 -0.20105655 0.10998620 -0.04965222 0.02152504 0.38395185 - 106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 107 -0.47594691 -0.05617447 -0.63746444 1.05517126 -0.23553536 - 108 0.10936351 0.18864054 0.22462662 -1.25301027 1.40485689 - 109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 110 -0.59947174 -0.62274748 0.04592313 0.22230156 -0.85311883 - 111 0.06791199 -0.96228551 -1.52317383 -3.84310210 -5.96268168 - 112 0.06175869 -0.04255861 -0.02203403 0.41831940 -0.25124718 - 113 -0.09965396 0.17142271 0.05621870 0.04485579 0.01763932 - 114 -0.20105655 -0.10998620 0.04965222 0.02152504 -0.38395185 - 115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 116 -0.47594691 0.05617447 0.63746444 1.05517126 0.23553536 - 117 0.10936351 -0.18864054 -0.22462662 -1.25301027 -1.40485689 - 118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 116 117 118 - 1 2.16587445 0.05748611 -0.07139219 - 2 5.87036915 0.17396447 -0.23145379 - 3 -5.95259875 3.65704704 9.53463392 - 4 -6.25151021 -0.68534651 4.46304813 - 5 0.29511950 -0.02023230 0.07146245 - 6 -0.13610329 -0.03084541 -0.04051146 - 7 0.00000000 0.00000000 0.00000000 - 8 3.35690680 2.30179328 -10.65039938 - 9 1.49870483 -0.84709710 -0.89208618 - 10 0.00000000 0.00000000 0.00000000 - 11 1.32034282 -0.74692452 -0.56175796 - 12 1.11831380 0.29997889 -1.13833814 - 13 0.00000000 0.00000000 0.00000000 - 14 1.93290571 0.15102251 0.01540616 - 15 0.18754584 -0.05642854 0.02721441 - 16 0.00000000 0.00000000 0.00000000 - 17 1.88518594 0.06166650 -0.08193112 - 18 0.00000000 0.00000000 0.00000000 - 19 1.66233208 0.06421938 -0.10271091 - 20 3.01658836 1.10252529 0.52358485 - 21 -1.01517623 -1.43358343 3.88097374 - 22 0.00000000 0.00000000 0.00000000 - 23 3.33597129 -0.27248572 1.20706670 - 24 0.00000000 0.00000000 0.00000000 - 25 2.96225552 -0.08401864 1.04918845 - 26 -2.16587445 0.05748611 0.07139219 - 27 -5.87036915 0.17396447 0.23145379 - 28 5.95259875 3.65704703 -9.53463392 - 29 6.25151021 -0.68534651 -4.46304813 - 30 0.29511950 0.02023230 0.07146245 - 31 -0.13610329 0.03084541 -0.04051146 - 32 0.00000000 0.00000000 0.00000000 - 33 3.35690680 -2.30179328 -10.65039938 - 34 1.49870483 0.84709710 -0.89208618 - 35 0.00000000 0.00000000 0.00000000 - 36 1.32034282 0.74692452 -0.56175796 - 37 1.11831380 -0.29997889 -1.13833814 - 38 0.00000000 0.00000000 0.00000000 - 39 -1.93290571 0.15102251 -0.01540616 - 40 -0.18754584 -0.05642854 -0.02721441 - 41 0.00000000 0.00000000 0.00000000 - 42 -1.88518594 0.06166650 0.08193112 - 43 0.00000000 0.00000000 0.00000000 - 44 -1.66233208 0.06421938 0.10271091 - 45 -3.01658836 1.10252529 -0.52358485 - 46 1.01517623 -1.43358343 -3.88097374 - 47 0.00000000 0.00000000 0.00000000 - 48 -3.33597129 -0.27248572 -1.20706670 - 49 0.00000000 0.00000000 0.00000000 - 50 -2.96225552 -0.08401864 -1.04918845 - 51 -0.29607176 -1.98337285 2.09581693 - 52 -1.15714228 -4.74389301 5.11742740 - 53 -0.54161923 6.54031985 -5.33196194 - 54 -2.54994517 0.90188950 -1.19611822 - 55 -0.03415667 -0.15512244 0.17867654 - 56 -0.01168557 0.04844333 -0.09359959 - 57 0.00000000 0.00000000 0.00000000 - 58 1.01299509 1.14546792 -1.31902816 - 59 -0.60645808 -0.47604786 0.59125674 - 60 0.00000000 0.00000000 0.00000000 - 61 0.83240968 0.28252723 -0.06918343 - 62 -0.60088004 0.08044698 0.21601061 - 63 0.00000000 0.00000000 0.00000000 - 64 -0.00050475 -1.63911610 1.66490402 - 65 0.07171339 0.02909843 0.04215849 - 66 0.00000000 0.00000000 0.00000000 - 67 0.07593315 -1.64019486 1.63846328 - 68 0.00000000 0.00000000 0.00000000 - 69 0.15925923 -1.58584079 1.54700719 - 70 -1.04050716 -3.34490348 3.61200012 - 71 0.33121808 0.00692627 -0.13138119 - 72 0.00000000 0.00000000 0.00000000 - 73 -0.75543101 -3.25877847 3.64787426 - 74 0.00000000 0.00000000 0.00000000 - 75 -0.55295455 -3.39882356 3.96050735 - 76 0.29607176 -1.98337285 -2.09581693 - 77 1.15714228 -4.74389301 -5.11742740 - 78 0.54161923 6.54031985 5.33196193 - 79 2.54994517 0.90188950 1.19611822 - 80 -0.03415667 0.15512244 0.17867654 - 81 -0.01168557 -0.04844333 -0.09359959 - 82 0.00000000 0.00000000 0.00000000 - 83 1.01299509 -1.14546792 -1.31902816 - 84 -0.60645808 0.47604786 0.59125674 - 85 0.00000000 0.00000000 0.00000000 - 86 0.83240968 -0.28252723 -0.06918343 - 87 -0.60088004 -0.08044698 0.21601061 - 88 0.00000000 0.00000000 0.00000000 - 89 0.00050475 -1.63911610 -1.66490402 - 90 -0.07171339 0.02909843 -0.04215849 - 91 0.00000000 0.00000000 0.00000000 - 92 -0.07593315 -1.64019486 -1.63846328 - 93 0.00000000 0.00000000 0.00000000 - 94 -0.15925923 -1.58584079 -1.54700719 - 95 1.04050716 -3.34490348 -3.61200012 - 96 -0.33121808 0.00692627 0.13138119 - 97 0.00000000 0.00000000 0.00000000 - 98 0.75543101 -3.25877848 -3.64787426 - 99 0.00000000 0.00000000 0.00000000 - 100 0.55295455 -3.39882356 -3.96050735 - 101 -0.26965897 -0.03768509 0.15471195 - 102 -2.88199216 -0.17101702 -3.14142995 - 103 -0.24161589 0.04420993 0.69823783 - 104 -0.11884642 0.08750926 -0.04490280 - 105 0.25056134 0.04634627 -0.03773034 - 106 0.00000000 0.00000000 0.00000000 - 107 0.00992650 0.43116227 -0.79367877 - 108 0.55249890 0.19403875 1.11899443 - 109 0.00000000 0.00000000 0.00000000 - 110 0.26965897 -0.03768509 -0.15471195 - 111 2.88199216 -0.17101702 3.14142995 - 112 0.24161589 0.04420993 -0.69823783 - 113 -0.11884642 -0.08750926 -0.04490280 - 114 0.25056134 -0.04634627 -0.03773034 - 115 0.00000000 0.00000000 0.00000000 - 116 0.00992650 -0.43116227 -0.79367877 - 117 0.55249890 -0.19403875 1.11899443 - 118 0.00000000 0.00000000 0.00000000 - - --------------------------------------- - MO energies - --------------------------------------- - 1 - 1 -20.61798826 - 2 -20.61798718 - 3 -11.37467655 - 4 -11.37404032 - 5 -1.44963821 - 6 -1.43277914 - 7 -0.97250328 - 8 -0.83044243 - 9 -0.71201379 - 10 -0.71028695 - 11 -0.66220445 - 12 -0.59744267 - 13 -0.53376009 - 14 -0.52596004 - 15 -0.44216827 - 16 0.03238290 - 17 0.03816984 - 18 0.04343755 - 19 0.08364813 - 20 0.10182136 - 21 0.10800395 - 22 0.11366493 - 23 0.12040914 - 24 0.14747917 - 25 0.15440403 - 26 0.17808505 - 27 0.19542742 - 28 0.21707220 - 29 0.23146020 - 30 0.27141315 - 31 0.27957871 - 32 0.28055390 - 33 0.30490958 - 34 0.32527851 - 35 0.33218050 - 36 0.33672695 - 37 0.39222612 - 38 0.40052683 - 39 0.41175085 - 40 0.44392941 - 41 0.45551332 - 42 0.48543757 - 43 0.52256764 - 44 0.53455316 - 45 0.53785024 - 46 0.55381626 - 47 0.58436722 - 48 0.59449880 - 49 0.65774308 - 50 0.66189064 - 51 0.66773447 - 52 0.69665188 - 53 0.72602639 - 54 0.75133195 - 55 0.76303861 - 56 0.79528855 - 57 0.86190125 - 58 0.88768643 - 59 0.89059456 - 60 0.93193091 - 61 0.95149200 - 62 1.02459140 - 63 1.02908628 - 64 1.15429698 - 65 1.18880324 - 66 1.22263693 - 67 1.22278747 - 68 1.24939006 - 69 1.25751904 - 70 1.26320953 - 71 1.27775695 - 72 1.35710566 - 73 1.41613213 - 74 1.41958802 - 75 1.44182709 - 76 1.53272516 - 77 1.55001864 - 78 1.58167107 - 79 1.58497799 - 80 1.66609703 - 81 1.69400203 - 82 1.78395905 - 83 1.79560881 - 84 1.83799278 - 85 1.88668543 - 86 1.92442667 - 87 1.99634269 - 88 2.05806485 - 89 2.06116862 - 90 2.11741378 - 91 2.14872915 - 92 2.17448792 - 93 2.26991218 - 94 2.28255252 - 95 2.31190201 - 96 2.37779411 - 97 2.40674715 - 98 2.51820714 - 99 2.70143509 - 100 2.81047015 - 101 3.11007567 - 102 3.16578299 - 103 3.66856562 - 104 3.68815763 - 105 3.71950112 - 106 3.72641209 - 107 3.72924784 - 108 3.76677774 - 109 3.86070910 - 110 3.93509602 - 111 4.05182778 - 112 4.07348231 - 113 4.74722012 - 114 4.89282353 - 115 5.30067712 - 116 5.50276885 - 117 10.23556956 - 118 10.40958569 - - Total CPU time for RHF = 4.473 seconds - - - AO to MO transformation... Please be patient - - Total CPU time for AO to MO transformation = 79.195 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 | -561.044037 | 17.099859 | 0.781717 | -547.676787 | - | 2 | -561.044008 | 17.099855 | 0.781717 | -547.676758 | - | 3 | -309.520715 | 10.448752 | 0.848237 | -300.657696 | - | 4 | -309.503402 | 10.445447 | 0.848362 | -300.641883 | - | 5 | -39.446665 | 5.162686 | 0.259507 | -38.106911 | - | 6 | -38.987906 | 5.403953 | 0.270387 | -37.526748 | - | 7 | -26.463162 | 2.538742 | 0.872869 | -24.247172 | - | 8 | -22.597490 | 1.675107 | 0.907773 | -21.076874 | - | 9 | -19.374882 | 2.053777 | 0.906209 | -17.513730 | - | 10 | -19.327893 | 1.763715 | 0.907229 | -17.727799 | - | 11 | -18.019501 | 1.594150 | 0.918895 | -16.554643 | - | 12 | -16.257243 | 0.527101 | 0.920877 | -15.771848 | - | 13 | -14.524352 | 0.428954 | 0.922929 | -14.128458 | - | 14 | -14.312102 | 1.805650 | 0.912795 | -12.663913 | - | 15 | -12.032012 | 1.159363 | 0.928845 | -10.955144 | - | 16 | 0.881184 | -0.986354 | 0.949358 | -0.055219 | - | 17 | 1.038654 | -0.131892 | 0.995451 | 0.907362 | - | 18 | 1.181996 | -0.111838 | 0.996197 | 1.070584 | - | 19 | 2.276181 | -0.178840 | 0.994197 | 2.098379 | - | 20 | 2.770700 | -0.414064 | 0.985525 | 2.362630 | - | 21 | 2.938937 | -0.299994 | 0.989165 | 2.642194 | - | 22 | 3.092980 | -0.173956 | 0.994137 | 2.920044 | - | 23 | 3.276500 | -0.131000 | 0.995467 | 3.146094 | - | 24 | 4.013113 | -0.253658 | 0.991620 | 3.761580 | - | 25 | 4.201548 | -0.292557 | 0.991032 | 3.911615 | - | 26 | 4.845941 | -0.893374 | 0.970265 | 3.979132 | - | 27 | 5.317851 | -0.202685 | 0.993206 | 5.116543 | - | 28 | 5.906835 | -0.325056 | 0.987701 | 5.585778 | - | 29 | 6.298353 | -0.331909 | 0.989963 | 5.969775 | - | 30 | 7.385528 | -0.940863 | 0.964373 | 6.478185 | - | 31 | 7.607724 | -0.534600 | 0.981988 | 7.082754 | - | 32 | 7.634261 | -0.334977 | 0.987904 | 7.303336 | - | 33 | 8.297012 | -0.593120 | 0.981558 | 7.714830 | - | 34 | 8.851279 | -0.328763 | 0.988100 | 8.526428 | - | 35 | 9.039092 | -0.594341 | 0.981395 | 8.455808 | - | 36 | 9.162807 | -0.773712 | 0.974092 | 8.409140 | - | 37 | 10.673016 | -0.632643 | 0.978608 | 10.053906 | - | 38 | 10.898890 | -0.501036 | 0.982525 | 10.406610 | - | 39 | 11.204311 | -0.583569 | 0.981060 | 10.631795 | - | 40 | 12.079935 | -1.137677 | 0.958353 | 10.989639 | - | 41 | 12.395149 | -0.926756 | 0.968573 | 11.497518 | - | 42 | 13.209429 | -0.818146 | 0.969025 | 12.416625 | - | 43 | 14.219790 | -1.223207 | 0.956292 | 13.050047 | - | 44 | 14.545932 | -0.927083 | 0.964026 | 13.652200 | - | 45 | 14.635651 | -0.986419 | 0.966563 | 13.682215 | - | 46 | 15.070108 | -0.530710 | 0.976855 | 14.551681 | - | 47 | 15.901442 | -1.389400 | 0.923374 | 14.618506 | - | 48 | 16.177136 | -1.101828 | 0.907287 | 15.177462 | - | 49 | 17.898101 | -0.806423 | 0.943111 | 17.137555 | - | 50 | 18.010962 | -1.296925 | 0.903319 | 16.839424 | - | 51 | 18.169981 | -1.191205 | 0.901220 | 17.096442 | - | 52 | 18.956863 | -1.188414 | 0.915060 | 17.869393 | - | 53 | 19.756184 | -1.683141 | 0.892639 | 18.253748 | - | 54 | 20.444784 | -1.311374 | 0.894171 | 19.272190 | - | 55 | 20.763338 | -1.080388 | 0.928287 | 19.760428 | - | 56 | 21.640904 | -1.108384 | 0.659564 | 20.909853 | - | 57 | 23.453527 | -1.951825 | 0.450435 | 22.574358 | - | 58 | 24.155178 | -0.820035 | 0.772391 | 23.521791 | - | 59 | 24.234312 | -2.067875 | 0.715813 | 22.754101 | - | 60 | 25.359132 | -1.739147 | 0.625186 | 24.271841 | - | 61 | 25.891416 | -1.698461 | 0.659017 | 24.772101 | - | 62 | 27.880552 | -1.837937 | 0.515470 | 26.933150 | - | 63 | 28.002864 | -1.833324 | 0.673296 | 26.768494 | - | 64 | 31.410021 | -1.569940 | 0.534003 | 30.571668 | - | 65 | 32.348984 | -1.828319 | 0.343381 | 31.721174 | - | 66 | 33.269645 | -1.375985 | 0.364396 | 32.768242 | - | 67 | 33.273742 | -2.258342 | 0.357328 | 32.466774 | - | 68 | 33.997635 | -1.574688 | 0.565378 | 33.107341 | - | 69 | 34.218836 | -1.208544 | 0.467715 | 33.653582 | - | 70 | 34.373682 | -1.781429 | 0.432391 | 33.603408 | - | 71 | 34.769538 | -2.106600 | 0.363585 | 34.003610 | - | 72 | 36.928726 | -1.418991 | 0.464805 | 36.269172 | - | 73 | 38.534918 | -2.411823 | 0.268591 | 37.887124 | - | 74 | 38.628958 | -2.277451 | 0.446675 | 37.611676 | - | 75 | 39.234114 | -2.308220 | 0.232579 | 38.697270 | - | 76 | 41.707576 | -1.846517 | 0.276404 | 41.197191 | - | 77 | 42.178156 | -1.994428 | 0.189954 | 41.799305 | - | 78 | 43.039462 | -2.479149 | 0.190700 | 42.566689 | - | 79 | 43.129448 | -1.745579 | 0.256888 | 42.681029 | - | 80 | 45.336809 | -2.320440 | 0.156873 | 44.972795 | - | 81 | 46.096143 | -2.098523 | 0.247764 | 45.576205 | - | 82 | 48.543998 | -3.097341 | 0.137333 | 48.118630 | - | 83 | 48.861005 | -2.698261 | 0.240514 | 48.212034 | - | 84 | 50.014331 | -3.524276 | 0.142611 | 49.511729 | - | 85 | 51.339326 | -2.341273 | 0.144748 | 51.000431 | - | 86 | 52.366317 | -2.906072 | 0.156825 | 51.910572 | - | 87 | 54.323252 | -3.224822 | 0.208449 | 53.651041 | - | 88 | 56.002797 | -2.458747 | 0.132726 | 55.676457 | - | 89 | 56.087255 | -2.535486 | 0.154896 | 55.694518 | - | 90 | 57.617764 | -2.654888 | 0.172444 | 57.159943 | - | 91 | 58.469898 | -3.117932 | 0.135590 | 58.047139 | - | 92 | 59.170830 | -2.394126 | 0.179087 | 58.742073 | - | 93 | 61.767457 | -3.208379 | 0.096204 | 61.458799 | - | 94 | 62.111418 | -2.156719 | 0.186573 | 61.709032 | - | 95 | 62.910058 | -3.056028 | 0.111395 | 62.569631 | - | 96 | 64.703073 | -2.553526 | 0.094963 | 64.460583 | - | 97 | 65.490926 | -2.899441 | 0.149059 | 65.058737 | - | 98 | 68.523907 | -2.820393 | 0.137031 | 68.137426 | - | 99 | 73.509793 | -2.162913 | 0.094994 | 73.304329 | - | 100 | 76.476788 | -2.843796 | 0.099559 | 76.193662 | - | 101 | 84.629470 | -3.449384 | 0.053311 | 84.445578 | - | 102 | 86.145343 | -1.739599 | 0.065626 | 86.031180 | - | 103 | 99.826755 | -3.165573 | 0.225115 | 99.114136 | - | 104 | 100.359881 | -3.416837 | 0.199908 | 99.676828 | - | 105 | 101.212781 | -3.292517 | 0.137171 | 100.761144 | - | 106 | 101.400838 | -3.160614 | 0.152978 | 100.917335 | - | 107 | 101.478002 | -3.049558 | 0.151243 | 101.016779 | - | 108 | 102.499243 | -3.431324 | 0.138794 | 102.022995 | - | 109 | 105.055246 | -2.380003 | 0.101097 | 104.814634 | - | 110 | 107.079417 | -3.632381 | 0.085688 | 106.768164 | - | 111 | 110.255850 | -1.826272 | 0.051030 | 110.162655 | - | 112 | 110.845100 | -3.762785 | 0.073808 | 110.567378 | - | 113 | 129.178439 | -1.479993 | 0.114593 | 129.008842 | - | 114 | 133.140510 | -2.807322 | 0.095257 | 132.873091 | - | 115 | 144.238771 | -1.943531 | 0.090281 | 144.063308 | - | 116 | 149.737967 | -1.190461 | 0.223541 | 149.471850 | - | 117 | 278.524034 | -2.358187 | 0.388576 | 277.607700 | - | 118 | 283.259255 | -2.439261 | 0.432069 | 282.205325 | - ------------------------------------------------------------------------------- - G0W0 HOMO energy (eV): -10.955144 - G0W0 LUMO energy (eV): -0.055219 - G0W0 HOMO-LUMO gap (eV): 10.899925 - ------------------------------------------------------------------------------- - - - ------------------------------------------------------------------------------- - Tr@RPA@G0W0 correlation energy (singlet) = -0.7737057014 - Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 - Tr@RPA@G0W0 correlation energy = -0.7737057014 - Tr@RPA@G0W0 total energy = -227.4004999911 - ------------------------------------------------------------------------------- - - - ------------------------------------------------------------- - | BSE calculation: singlet manifold | - ------------------------------------------------------------- - | State | Excitation energy (au) | Excitation energy (eV) | - ------------------------------------------------------------- - | 1 | 0.127251 | 3.462668 | - | 2 | 0.182194 | 4.957750 | - | 3 | 0.290187 | 7.896403 | - | 4 | 0.294199 | 8.005575 | - | 5 | 0.303084 | 8.247327 | - | 6 | 0.306064 | 8.328419 | - | 7 | 0.319916 | 8.705345 | - | 8 | 0.320371 | 8.717752 | - | 9 | 0.329393 | 8.963237 | - | 10 | 0.344058 | 9.362286 | - | 11 | 0.348708 | 9.488830 | - | 12 | 0.357477 | 9.727434 | - | 13 | 0.359686 | 9.787545 | - | 14 | 0.363298 | 9.885833 | - | 15 | 0.363920 | 9.902759 | - | 16 | 0.369410 | 10.052147 | - | 17 | 0.372768 | 10.143524 | - | 18 | 0.385988 | 10.503264 | - | 19 | 0.392246 | 10.673546 | - | 20 | 0.394572 | 10.736844 | - | 21 | 0.396896 | 10.800103 | - | 22 | 0.400964 | 10.910796 | - | 23 | 0.405695 | 11.039528 | - | 24 | 0.418012 | 11.374685 | - | 25 | 0.421545 | 11.470814 | - | 26 | 0.426121 | 11.595346 | - | 27 | 0.428978 | 11.673079 | - | 28 | 0.433303 | 11.790764 | - | 29 | 0.436305 | 11.872467 | - | 30 | 0.436502 | 11.877823 | - | 31 | 0.440022 | 11.973602 | - | 32 | 0.440660 | 11.990957 | - ------------------------------------------------------------- - - - -------------------------------- - Excitation n. 1: 3.462668 eV - -------------------------------- - 14 -> 26 = 0.084479 - 15 -> 16 = 0.677604 - 15 -> 20 = -0.153871 - - -------------------------------- - Excitation n. 2: 4.957750 eV - -------------------------------- - 14 -> 16 = -0.646523 - 14 -> 20 = 0.150407 - 15 -> 21 = -0.116960 - 15 -> 26 = -0.163188 - 15 -> 30 = 0.110413 - - -------------------------------- - Excitation n. 3: 7.896403 eV - -------------------------------- - 14 -> 19 = 0.101334 - 15 -> 17 = -0.646464 - 15 -> 22 = 0.101957 - 15 -> 25 = 0.221270 - - -------------------------------- - Excitation n. 4: 8.005575 eV - -------------------------------- - 9 -> 16 = -0.070913 - 14 -> 16 = 0.221169 - 15 -> 21 = -0.442106 - 15 -> 26 = -0.455954 - 15 -> 30 = 0.186556 - - -------------------------------- - Excitation n. 5: 8.247327 eV - -------------------------------- - 14 -> 17 = 0.127827 - 15 -> 18 = -0.623467 - 15 -> 19 = -0.125624 - 15 -> 24 = 0.221599 - 15 -> 27 = 0.098316 - 15 -> 33 = 0.072150 - - -------------------------------- - Excitation n. 6: 8.328419 eV - -------------------------------- - 13 -> 16 = 0.675893 - 13 -> 20 = -0.131547 - 15 -> 19 = 0.082721 - - -------------------------------- - Excitation n. 7: 8.705345 eV - -------------------------------- - 14 -> 26 = -0.161148 - 15 -> 16 = 0.172877 - 15 -> 20 = 0.655693 - - -------------------------------- - Excitation n. 8: 8.717752 eV - -------------------------------- - 14 -> 17 = 0.217919 - 14 -> 22 = -0.092604 - 15 -> 18 = 0.163264 - 15 -> 19 = -0.600587 - 15 -> 24 = -0.115195 - 15 -> 29 = -0.101864 - 15 -> 33 = 0.079020 - 15 -> 35 = -0.078359 - - -------------------------------- - Excitation n. 9: 8.963237 eV - -------------------------------- - 9 -> 26 = -0.102551 - 9 -> 30 = 0.075569 - 10 -> 16 = 0.097625 - 11 -> 16 = 0.634487 - 11 -> 20 = -0.147997 - 14 -> 21 = 0.115450 - 14 -> 26 = 0.116910 - 15 -> 20 = 0.088781 - - -------------------------------- - Excitation n. 10: 9.362286 eV - -------------------------------- - 10 -> 16 = -0.381351 - 10 -> 20 = 0.100812 - 11 -> 16 = 0.206993 - 14 -> 21 = -0.340894 - 14 -> 26 = -0.341994 - 14 -> 30 = 0.178028 - 15 -> 20 = -0.139285 - - --------------------------------------------------------------------------------------------------- - First-order dynamical correction to static Bethe-Salpeter excitation energies - --------------------------------------------------------------------------------------------------- - BSE neutral excitation must be lower than the GW gap = 10.899925 eV - --------------------------------------------------------------------------------------------------- - # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) - --------------------------------------------------------------------------------------------------- - 1 3.462668 3.137134 -0.325533 1.027634 - 2 4.957750 4.551739 -0.406011 1.033529 - 3 7.896403 7.861289 -0.035114 1.004013 - 4 8.005575 7.888819 -0.116756 1.008947 - 5 8.247327 8.218993 -0.028334 1.002904 - 6 8.328419 8.123169 -0.205249 1.024522 - 7 8.705345 8.655506 -0.049839 1.004948 - 8 8.717752 8.654766 -0.062986 1.007480 - 9 8.963237 8.588114 -0.375123 1.030837 - 10 9.362286 9.075753 -0.286532 1.024347 - --------------------------------------------------------------------------------------------------- - - - ------------------------------------------------------------- - | BSE calculation: triplet manifold | - ------------------------------------------------------------- - | State | Excitation energy (au) | Excitation energy (eV) | - ------------------------------------------------------------- - | 1 | 0.144912 | 3.943257 | - | 2 | 0.209491 | 5.700549 | - | 3 | 0.245785 | 6.688163 | - | 4 | 0.288572 | 7.852446 | - | 5 | 0.289840 | 7.886960 | - | 6 | 0.294800 | 8.021928 | - | 7 | 0.298873 | 8.132759 | - | 8 | 0.321137 | 8.738596 | - | 9 | 0.325161 | 8.848070 | - | 10 | 0.338482 | 9.210573 | - | 11 | 0.344068 | 9.362560 | - | 12 | 0.355548 | 9.674949 | - | 13 | 0.358477 | 9.754661 | - | 14 | 0.363010 | 9.878008 | - | 15 | 0.368199 | 10.019212 | - | 16 | 0.369710 | 10.060325 | - | 17 | 0.383854 | 10.445195 | - | 18 | 0.388077 | 10.560101 | - | 19 | 0.390138 | 10.616198 | - | 20 | 0.391084 | 10.641944 | - | 21 | 0.391281 | 10.647311 | - | 22 | 0.396960 | 10.801841 | - | 23 | 0.401868 | 10.935381 | - | 24 | 0.404396 | 11.004164 | - | 25 | 0.416641 | 11.337366 | - | 26 | 0.418205 | 11.379925 | - | 27 | 0.429741 | 11.693860 | - | 28 | 0.430462 | 11.713478 | - | 29 | 0.431633 | 11.745345 | - | 30 | 0.432510 | 11.769189 | - | 31 | 0.438058 | 11.920166 | - | 32 | 0.440425 | 11.984563 | - ------------------------------------------------------------- - - - -------------------------------- - Excitation n. 1: 3.943257 eV - -------------------------------- - 15 -> 16 = 0.687073 - 15 -> 20 = -0.153766 - - -------------------------------- - Excitation n. 2: 5.700549 eV - -------------------------------- - 14 -> 16 = 0.676301 - 14 -> 20 = -0.159134 - 15 -> 26 = 0.104430 - - -------------------------------- - Excitation n. 3: 6.688163 eV - -------------------------------- - 12 -> 26 = 0.075250 - 13 -> 16 = 0.682844 - 13 -> 20 = -0.164356 - - -------------------------------- - Excitation n. 4: 7.852446 eV - -------------------------------- - 14 -> 18 = -0.096029 - 15 -> 17 = 0.647134 - 15 -> 25 = -0.231193 - - -------------------------------- - Excitation n. 5: 7.886960 eV - -------------------------------- - 14 -> 16 = 0.118960 - 15 -> 21 = -0.469215 - 15 -> 26 = -0.470187 - 15 -> 30 = 0.198946 - - -------------------------------- - Excitation n. 6: 8.021928 eV - -------------------------------- - 14 -> 17 = 0.127031 - 15 -> 18 = -0.610199 - 15 -> 24 = 0.268495 - 15 -> 27 = 0.106365 - 15 -> 33 = 0.082668 - - -------------------------------- - Excitation n. 7: 8.132759 eV - -------------------------------- - 12 -> 16 = -0.661636 - 12 -> 20 = 0.157928 - 13 -> 21 = -0.093460 - 13 -> 26 = -0.155345 - - -------------------------------- - Excitation n. 8: 8.738596 eV - -------------------------------- - 14 -> 26 = -0.084372 - 15 -> 16 = 0.154026 - 15 -> 20 = 0.675280 - - -------------------------------- - Excitation n. 9: 8.848070 eV - -------------------------------- - 14 -> 17 = -0.115806 - 15 -> 19 = 0.658032 - 15 -> 24 = 0.080120 - 15 -> 29 = 0.128368 - 15 -> 33 = -0.087736 - 15 -> 35 = 0.091649 - - -------------------------------- - Excitation n. 10: 9.210573 eV - -------------------------------- - 11 -> 16 = -0.427921 - 11 -> 20 = 0.097923 - 14 -> 21 = -0.350138 - 14 -> 26 = -0.384322 - 14 -> 30 = 0.164598 - - --------------------------------------------------------------------------------------------------- - First-order dynamical correction to static Bethe-Salpeter excitation energies - --------------------------------------------------------------------------------------------------- - BSE neutral excitation must be lower than the GW gap = 10.899925 eV - --------------------------------------------------------------------------------------------------- - # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) - --------------------------------------------------------------------------------------------------- - 1 3.943257 3.570571 -0.372686 1.045364 - 2 5.700549 5.296600 -0.403948 1.051145 - 3 6.688163 6.071968 -0.616196 1.056711 - 4 7.852446 7.822331 -0.030115 1.003480 - 5 7.886960 7.796115 -0.090845 1.008870 - 6 8.021928 7.992979 -0.028949 1.001592 - 7 8.132759 7.346787 -0.785972 1.071009 - 8 8.738596 8.694699 -0.043897 1.004954 - 9 8.848070 8.760718 -0.087351 1.011772 - 10 9.210573 8.931594 -0.278980 1.028308 - --------------------------------------------------------------------------------------------------- - - - ------------------------------------------------------------------------------- - Tr@BSE@G0W0 correlation energy (singlet) = -0.6379658819 - Tr@BSE@G0W0 correlation energy (triplet) = -0.1117261937 - Tr@BSE@G0W0 correlation energy = -0.7496920756 - Tr@BSE@G0W0 total energy = -227.3764863653 - ------------------------------------------------------------------------------- - - Total CPU time for G0W0 = 3819.795 seconds - - Total CPU time for QuAcK = 3923.569 seconds -