From c05dcb3579db5320898048eda4d845443181d609 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sun, 14 Jun 2020 09:55:02 +0200 Subject: [PATCH] OK for data --- BSEdyn.tex | 44 +- Data/N2_VDZ_full.out | 54 +- Data/N2_VQZ_full.out | 54 +- Data/N2_VTZ_full.out | 54 +- Data/N2_aVDZ_full.out | 54 +- Data/N2_aVQZ_full.out | 54 +- Data/N2_aVTZ_full.out | 3848 ++++++++++++++++++++--------------------- 7 files changed, 2077 insertions(+), 2085 deletions(-) diff --git a/BSEdyn.tex b/BSEdyn.tex index 81c7f9b..e93f969 100644 --- a/BSEdyn.tex +++ b/BSEdyn.tex @@ -742,18 +742,18 @@ All the static and dynamic BSE calculations have been performed with the softwar & \tabc{$\Om{s}{\stat}$} & \tabc{$\Delta\Om{s}{\dyn}$(dTDA)} & \tabc{$\Delta\Om{s}{\dyn}$} & \tabc{$\Om{s}{\stat}$} & \tabc{$\Delta\Om{s}{\dyn}$(dTDA)} & \tabc{$\Delta\Om{s}{\dyn}$} \\ \hline - $^1\Pi_g(n \ra \pis)$ & Val. & 9.90 & -0.32 & -0.33 & 9.92 & -0.40 & -0.42 & 10.01 & -0.42 & - \\ - $^1\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.70 & -0.33 & -0.31 & 9.61 & -0.42 & -0.36 & 9.69 & -0.44 & - \\ - $^1\Delta_u(\pi \ra \pis)$ & Val. & 10.37 & -0.31 & -0.32 & 10.27 & -0.39 & -0.42 & 10.34 & -0.41 & - \\ - $^1\Sigma_g^+$(R) & Ryd. & 15.67 & -0.17 & -0.59 & 15.04 & -0.21 & -0.46 & 14.72 & -0.21 & - \\ - $^1\Pi_u$(R) & Ryd. & 15.00 & -0.21 & -0.26 & 14.75 & -0.27 & -0.30 & 14.72 & -0.29 & - \\ - $^1\Sigma_u^+$(R) & Ryd. & 22.88\fnm[1] & -0.15 & -0.20 & 19.03 & -0.08 & -0.07 & 16.78 & -0.06 & - \\ - $^1\Pi_u$(R) & Ryd. & 23.62\fnm[1] & -0.11 & -0.10 & 19.15 & -0.11 & -0.10 & 16.93 & -0.09 & - \\ + $^1\Pi_g(n \ra \pis)$ & Val. & 9.90 & -0.32 & -0.33 & 9.92 & -0.40 & -0.42 & 10.01 & -0.42 & -0.42 \\ + $^1\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.70 & -0.33 & -0.31 & 9.61 & -0.42 & -0.36 & 9.69 & -0.44 & -0.40 \\ + $^1\Delta_u(\pi \ra \pis)$ & Val. & 10.37 & -0.31 & -0.32 & 10.27 & -0.39 & -0.42 & 10.34 & -0.41 & -0.41 \\ + $^1\Sigma_g^+$(R) & Ryd. & 15.67 & -0.17 & -0.59 & 15.04 & -0.21 & -0.46 & 14.72 & -0.21 & -0.33 \\ + $^1\Pi_u$(R) & Ryd. & 15.00 & -0.21 & -0.26 & 14.75 & -0.27 & -0.30 & 14.72 & -0.29 & -0.30 \\ + $^1\Sigma_u^+$(R) & Ryd. & 22.88\fnm[1] & -0.15 & -0.20 & 19.03 & -0.08 & -0.07 & 16.78 & -0.06 & -0.07 \\ + $^1\Pi_u$(R) & Ryd. & 23.62\fnm[1] & -0.11 & -0.10 & 19.15 & -0.11 & -0.10 & 16.93 & -0.09 & -0.08 \\ \\ - $^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 7.39 & -0.48 & -0.69 & 7.46 & -0.59 & -0.41 & 7.59 & -0.62 & - \\ - $^3\Pi_g(n \ra \pis)$ & Val. & 8.07 & -0.42 & -0.43 & 8.14 & -0.52 & -0.48 & 8.24 & -0.54 & - \\ - $^3\Delta_u(\pi \ra \pis)$ & Val. & 8.56 & -0.41 & -0.40 & 8.52 & -0.52 & -0.40 & 8.62 & -0.55 & - \\ - $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.70 & -0.33 & -0.31 & 9.61 & -0.42 & -0.36 & 9.69 & -0.44 & - \\ + $^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 7.39 & -0.48 & -0.69 & 7.46 & -0.59 & -0.41 & 7.59 & -0.62 & -0.50 \\ + $^3\Pi_g(n \ra \pis)$ & Val. & 8.07 & -0.42 & -0.43 & 8.14 & -0.52 & -0.48 & 8.24 & -0.54 & -0.48 \\ + $^3\Delta_u(\pi \ra \pis)$ & Val. & 8.56 & -0.41 & -0.40 & 8.52 & -0.52 & -0.40 & 8.62 & -0.55 & -0.41 \\ + $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.70 & -0.33 & -0.31 & 9.61 & -0.42 & -0.36 & 9.69 & -0.44 & -0.40 \\ \hline \\ & & \mc{3}{c}{aug-cc-pVDZ ($\Eg^{\GW} = 19.49$ eV)} @@ -764,18 +764,18 @@ All the static and dynamic BSE calculations have been performed with the softwar & \tabc{$\Om{s}{\stat}$} & \tabc{$\Delta\Om{s}{\dyn}$(dTDA)} & \tabc{$\Delta\Om{s}{\dyn}$} & \tabc{$\Om{s}{\stat}$} & \tabc{$\Delta\Om{s}{\dyn}$(dTDA)} & \tabc{$\Delta\Om{s}{\dyn}$} \\ \hline - $^1\Pi_g(n \ra \pis)$ & Val. & 10.18 & -0.41 & -0.43 & 10.42 & -0.42 & -0.41 & 10.52 & -0.43 & - \\ - $^1\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.95 & -0.44 & -0.41 & 10.11 & -0.45 & -0.42 & 10.20 & -0.45 & - \\ - $^1\Delta_u(\pi \ra \pis)$ & Val. & 10.57 & -0.41 & -0.41 & 10.75 & -0.42 & -0.45 & 10.85 & -0.42 & - \\ - $^1\Sigma_g^+$ & Ryd. & 13.72 & -0.04 & -0.05 & 13.60 & -0.03 & -0.03 & 13.55 & -0.02 & - \\ - $^1\Pi_u$ & Ryd. & 14.07 & -0.05 & -0.05 & 13.98 & -0.04 & -0.04 & 13.96 & -0.03 & - \\ - $^1\Sigma_u^+$ & Ryd. & 13.80 & -0.08 & -0.10 & 13.98 & -0.07 & -0.10 & 14.08 & -0.06 & - \\ - $^1\Pi_u$ & Ryd. & 14.22 & -0.04 & -0.03 & 14.24 & -0.03 & -0.03 & 14.26 & -0.03 & - \\ + $^1\Pi_g(n \ra \pis)$ & Val. & 10.18 & -0.41 & -0.43 & 10.42 & -0.42 & -0.41 & 10.52 & -0.43 & -0.29 \\ + $^1\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.95 & -0.44 & -0.41 & 10.11 & -0.45 & -0.42 & 10.20 & -0.45 & -0.41 \\ + $^1\Delta_u(\pi \ra \pis)$ & Val. & 10.57 & -0.41 & -0.41 & 10.75 & -0.42 & -0.45 & 10.85 & -0.42 & -0.48 \\ + $^1\Sigma_g^+$ & Ryd. & 13.72 & -0.04 & -0.05 & 13.60 & -0.03 & -0.03 & 13.55 & -0.02 & -0.03 \\ + $^1\Pi_u$ & Ryd. & 14.07 & -0.05 & -0.05 & 13.98 & -0.04 & -0.04 & 13.96 & -0.03 & -0.03 \\ + $^1\Sigma_u^+$ & Ryd. & 13.80 & -0.08 & -0.10 & 13.98 & -0.07 & -0.10 & 14.08 & -0.06 & -0.08 \\ + $^1\Pi_u$ & 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. & 7.75 & -0.63 & -2.42 & 8.02 & -0.64 & -0.45 & 8.12 & -0.64 & - \\ - $^3\Pi_g(n \ra \pis)$ & Val. & 8.42 & -0.54 & -0.50 & 8.66 & -0.56 & -0.79 & 8.75 & -0.56 & - \\ - $^3\Delta_u(\pi \ra \pis)$ & Val. & 8.86 & -0.54 & -0.47 & 9.04 & -0.56 & -0.52 & 9.14 & -0.56 & - \\ - $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.95 & -0.44 & -0.41 & 10.11 & -0.45 & -0.42 & 10.20 & -0.45 & - \\ + $^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 7.75 & -0.63 & -2.42 & 8.02 & -0.64 & -0.45 & 8.12 & -0.64 & -0.53 \\ + $^3\Pi_g(n \ra \pis)$ & Val. & 8.42 & -0.54 & -0.50 & 8.66 & -0.56 & -0.79 & 8.75 & -0.56 & -0.47 \\ + $^3\Delta_u(\pi \ra \pis)$ & Val. & 8.86 & -0.54 & -0.47 & 9.04 & -0.56 & -0.52 & 9.14 & -0.56 & -0.51 \\ + $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.95 & -0.44 & -0.41 & 10.11 & -0.45 & -0.42 & 10.20 & -0.45 & -0.41 \\ \end{tabular} \end{ruledtabular} \fnt[1]{Excitation energy larger than the fundamental gap.} diff --git a/Data/N2_VDZ_full.out b/Data/N2_VDZ_full.out index 65e8afc..8fde7a6 100644 --- a/Data/N2_VDZ_full.out +++ b/Data/N2_VDZ_full.out @@ -219,7 +219,7 @@ Nuclear repulsion : ----------------------------------------------------------------------- -78 significant shell pairs computed in 0.019713 seconds +78 significant shell pairs computed in 0.019387 seconds 1 2 3 @@ -231,10 +231,10 @@ Nuclear repulsion : 18 21 24 -Computed ERIs in 0.370759 seconds +Computed ERIs in 0.392690 seconds Scaling integrals by 1.0000000000000000 - Total CPU time for reading integrals = 0.039 seconds + Total CPU time for reading integrals = 0.047 seconds ************************************************ @@ -504,12 +504,12 @@ Computed ERIs in 0.370759 seconds 29 3.86381516 30 4.19893471 - Total CPU time for RHF = 0.012 seconds + Total CPU time for RHF = 0.011 seconds AO to MO transformation... Please be patient - Total CPU time for AO to MO transformation = 0.067 seconds + Total CPU time for AO to MO transformation = 0.063 seconds ************************************************ @@ -720,16 +720,16 @@ Computed ERIs in 0.370759 seconds --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- - 1 9.702248 9.363709 -0.338538 1.024827 - 2 9.902314 9.593991 -0.308323 1.033687 - 3 9.902314 9.593991 -0.308323 1.033687 - 4 10.366825 10.058850 -0.307975 1.019543 - 5 10.366825 10.058850 -0.307975 1.019543 - 6 15.000400 14.788712 -0.211687 1.051743 - 7 15.000400 14.788712 -0.211687 1.051743 - 8 15.672547 15.555885 -0.116662 1.028009 - 9 22.877840 22.671425 -0.206415 1.069162 - 10 23.619291 23.521445 -0.097846 0.994040 + 1 9.702248 9.396470 -0.305778 1.031642 + 2 9.902314 9.576736 -0.325578 1.047858 + 3 9.902314 9.576736 -0.325578 1.047858 + 4 10.366825 10.045375 -0.321451 1.017147 + 5 10.366825 10.045375 -0.321451 1.017147 + 6 15.000400 14.738268 -0.262131 1.045491 + 7 15.000400 14.738269 -0.262131 1.045491 + 8 15.672547 15.080870 -0.591677 1.062003 + 9 22.877840 22.679976 -0.197864 1.026702 + 10 23.619291 23.520264 -0.099027 0.997097 --------------------------------------------------------------------------------------------------- @@ -842,16 +842,16 @@ Computed ERIs in 0.370759 seconds --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- - 1 7.391090 6.758712 -0.632377 1.179954 - 2 8.070096 7.626239 -0.443858 1.035901 - 3 8.070096 7.626239 -0.443858 1.035901 - 4 8.560968 8.099885 -0.461083 1.175659 - 5 8.560968 8.099885 -0.461083 1.175659 - 6 9.702248 9.363709 -0.338538 1.024827 - 7 11.549931 11.085576 -0.464355 1.041768 - 8 11.549931 11.085576 -0.464355 1.041768 - 9 21.228878 20.953352 -0.275526 1.020424 - 10 22.532610 22.344897 -0.187713 0.882112 + 1 7.391090 6.704841 -0.686248 1.436388 + 2 8.070096 7.644591 -0.425505 1.040354 + 3 8.070096 7.644591 -0.425505 1.040354 + 4 8.560968 8.160361 -0.400608 1.266499 + 5 8.560968 8.160361 -0.400608 1.266499 + 6 9.702248 9.396470 -0.305778 1.031642 + 7 11.549931 11.119614 -0.430317 1.049489 + 8 11.549931 11.119614 -0.430317 1.049489 + 9 21.228878 20.974575 -0.254303 1.024115 + 10 22.532610 22.326915 -0.205695 0.972247 --------------------------------------------------------------------------------------------------- @@ -862,7 +862,7 @@ Computed ERIs in 0.370759 seconds Tr@BSE@G0W0 total energy = -109.3198507509 ------------------------------------------------------------------------------- - Total CPU time for G0W0 = 1.516 seconds + Total CPU time for G0W0 = 2.326 seconds - Total CPU time for QuAcK = 1.636 seconds + Total CPU time for QuAcK = 2.449 seconds diff --git a/Data/N2_VQZ_full.out b/Data/N2_VQZ_full.out index 58c336b..70c57f9 100644 --- a/Data/N2_VQZ_full.out +++ b/Data/N2_VQZ_full.out @@ -319,7 +319,7 @@ Nuclear repulsion : ----------------------------------------------------------------------- -465 significant shell pairs computed in 0.614908 seconds +465 significant shell pairs computed in 0.597691 seconds 1 2 3 @@ -349,10 +349,10 @@ Nuclear repulsion : 105 115 125 -Computed ERIs in 47.469839 seconds +Computed ERIs in 47.332472 seconds Scaling integrals by 1.0000000000000000 - Total CPU time for reading integrals = 16.485 seconds + Total CPU time for reading integrals = 16.200 seconds ************************************************ @@ -4495,12 +4495,12 @@ Computed ERIs in 47.469839 seconds 139 80.02880108 140 84.75153432 - Total CPU time for RHF = 4.877 seconds + Total CPU time for RHF = 4.916 seconds AO to MO transformation... Please be patient - Total CPU time for AO to MO transformation = 180.573 seconds + Total CPU time for AO to MO transformation = 180.963 seconds ************************************************ @@ -4828,16 +4828,16 @@ Computed ERIs in 47.469839 seconds --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- - 1 9.685779 9.250228 -0.435551 1.037629 - 2 10.007210 9.585140 -0.422070 1.056277 - 3 10.007210 9.585140 -0.422070 1.056277 - 4 10.335972 9.940747 -0.395226 0.999508 - 5 10.335972 9.940747 -0.395226 0.999508 - 6 14.722453 14.458509 -0.263943 0.982878 - 7 14.722453 14.458509 -0.263943 0.982878 - 8 14.797373 14.633861 -0.163512 0.531115 - 9 16.776552 16.709123 -0.067429 0.989614 - 10 16.932260 16.843364 -0.088896 1.005028 + 1 9.685779 9.285754 -0.400025 1.046805 + 2 10.007210 9.589956 -0.417254 1.046997 + 3 10.007210 9.589956 -0.417254 1.046997 + 4 10.335972 9.928403 -0.407569 0.997712 + 5 10.335972 9.928403 -0.407569 0.997712 + 6 14.722453 14.418568 -0.303885 0.989152 + 7 14.722453 14.418568 -0.303885 0.989152 + 8 14.797373 14.463741 -0.333632 0.551759 + 9 16.776552 16.702186 -0.074366 0.989014 + 10 16.932260 16.849389 -0.082870 1.006627 --------------------------------------------------------------------------------------------------- @@ -4959,16 +4959,16 @@ Computed ERIs in 47.469839 seconds --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- - 1 7.592556 6.994832 -0.597724 1.056450 - 2 8.243646 7.737973 -0.505672 0.953681 - 3 8.243646 7.737973 -0.505672 0.953681 - 4 8.616659 8.109672 -0.506987 1.064524 - 5 8.616659 8.109672 -0.506987 1.064524 - 6 9.685779 9.250228 -0.435551 1.037629 - 7 11.550721 11.018864 -0.531856 1.035361 - 8 11.550721 11.018865 -0.531856 1.035361 - 9 15.514303 15.308236 -0.206067 1.014207 - 10 16.270217 16.140904 -0.129313 1.003932 + 1 7.592556 7.092772 -0.499784 1.150000 + 2 8.243646 7.761294 -0.482352 0.947999 + 3 8.243646 7.761294 -0.482352 0.947999 + 4 8.616659 8.206365 -0.410293 1.098176 + 5 8.616659 8.206365 -0.410293 1.098176 + 6 9.685779 9.285754 -0.400025 1.046805 + 7 11.550721 11.090567 -0.460154 0.984671 + 8 11.550721 11.090567 -0.460154 0.984671 + 9 15.514303 15.321976 -0.192326 1.017079 + 10 16.270217 16.155763 -0.114454 1.009409 --------------------------------------------------------------------------------------------------- @@ -4979,7 +4979,7 @@ Computed ERIs in 47.469839 seconds Tr@BSE@G0W0 total energy = -109.5319874688 ------------------------------------------------------------------------------- - Total CPU time for G0W0 = 1172.688 seconds + Total CPU time for G0W0 = 1469.041 seconds - Total CPU time for QuAcK = 1377.651 seconds + Total CPU time for QuAcK = 1674.177 seconds diff --git a/Data/N2_VTZ_full.out b/Data/N2_VTZ_full.out index ccf4819..770dde0 100644 --- a/Data/N2_VTZ_full.out +++ b/Data/N2_VTZ_full.out @@ -257,7 +257,7 @@ Nuclear repulsion : ----------------------------------------------------------------------- -210 significant shell pairs computed in 0.087597 seconds +210 significant shell pairs computed in 0.077857 seconds 1 2 3 @@ -277,10 +277,10 @@ Nuclear repulsion : 48 54 60 -Computed ERIs in 3.842801 seconds +Computed ERIs in 3.966071 seconds Scaling integrals by 1.0000000000000000 - Total CPU time for reading integrals = 1.083 seconds + Total CPU time for reading integrals = 1.098 seconds ************************************************ @@ -1399,12 +1399,12 @@ Computed ERIs in 3.842801 seconds 69 12.11303980 70 21.52193573 - Total CPU time for RHF = 0.323 seconds + Total CPU time for RHF = 0.363 seconds AO to MO transformation... Please be patient - Total CPU time for AO to MO transformation = 4.697 seconds + Total CPU time for AO to MO transformation = 4.565 seconds ************************************************ @@ -1656,16 +1656,16 @@ Computed ERIs in 3.842801 seconds --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- - 1 9.607483 9.202956 -0.404527 1.030129 - 2 9.923313 9.503488 -0.419826 1.079637 - 3 9.923314 9.503488 -0.419826 1.079637 - 4 10.269042 9.865711 -0.403331 1.028905 - 5 10.269042 9.865711 -0.403331 1.028905 - 6 14.751075 14.492842 -0.258233 1.010871 - 7 14.751076 14.492842 -0.258233 1.010871 - 8 15.044820 14.946171 -0.098649 0.973819 - 9 19.025964 18.965787 -0.060177 0.935331 - 10 19.152366 19.018474 -0.133892 0.970821 + 1 9.607483 9.245842 -0.361641 1.037079 + 2 9.923313 9.502111 -0.421202 1.080279 + 3 9.923314 9.502111 -0.421202 1.080279 + 4 10.269042 9.851028 -0.418014 1.027153 + 5 10.269042 9.851028 -0.418014 1.027153 + 6 14.751075 14.454662 -0.296414 1.008636 + 7 14.751076 14.454662 -0.296414 1.008636 + 8 15.044820 14.589477 -0.455344 0.962794 + 9 19.025964 18.957066 -0.068898 0.937244 + 10 19.152366 19.051629 -0.100737 1.007678 --------------------------------------------------------------------------------------------------- @@ -1789,16 +1789,16 @@ Computed ERIs in 3.842801 seconds --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- - 1 7.463520 6.903971 -0.559549 1.129941 - 2 8.138317 7.633360 -0.504957 1.066516 - 3 8.138318 7.633360 -0.504957 1.066516 - 4 8.518780 8.017466 -0.501314 1.096325 - 5 8.518780 8.017466 -0.501314 1.096325 - 6 9.607483 9.202956 -0.404527 1.030129 - 7 11.483622 11.001379 -0.482243 1.000944 - 8 11.483622 11.001379 -0.482244 1.000944 - 9 17.575593 17.357243 -0.218351 0.873305 - 10 18.270945 18.095628 -0.175317 1.029234 + 1 7.463520 7.050947 -0.412573 1.308495 + 2 8.138317 7.661509 -0.476809 1.058529 + 3 8.138318 7.661509 -0.476809 1.058529 + 4 8.518780 8.120428 -0.398352 1.130919 + 5 8.518780 8.120428 -0.398352 1.130919 + 6 9.607483 9.245842 -0.361641 1.037079 + 7 11.483622 11.038830 -0.444792 1.019101 + 8 11.483622 11.038830 -0.444792 1.019101 + 9 17.575593 17.371140 -0.204453 0.878743 + 10 18.270945 18.124838 -0.146108 1.030999 --------------------------------------------------------------------------------------------------- @@ -1809,7 +1809,7 @@ Computed ERIs in 3.842801 seconds Tr@BSE@G0W0 total energy = -109.4493330311 ------------------------------------------------------------------------------- - Total CPU time for G0W0 = 47.217 seconds + Total CPU time for G0W0 = 64.499 seconds - Total CPU time for QuAcK = 53.516 seconds + Total CPU time for QuAcK = 70.726 seconds diff --git a/Data/N2_aVDZ_full.out b/Data/N2_aVDZ_full.out index b9cc74f..6418ed3 100644 --- a/Data/N2_aVDZ_full.out +++ b/Data/N2_aVDZ_full.out @@ -243,7 +243,7 @@ Nuclear repulsion : ----------------------------------------------------------------------- -171 significant shell pairs computed in 0.026491 seconds +171 significant shell pairs computed in 0.026598 seconds 1 2 3 @@ -261,10 +261,10 @@ Nuclear repulsion : 35 38 44 -Computed ERIs in 1.215628 seconds +Computed ERIs in 1.183719 seconds Scaling integrals by 1.0000000000000000 - Total CPU time for reading integrals = 0.304 seconds + Total CPU time for reading integrals = 0.322 seconds ************************************************ @@ -879,12 +879,12 @@ Computed ERIs in 1.215628 seconds 49 6.23899457 50 7.15780722 - Total CPU time for RHF = 0.089 seconds + Total CPU time for RHF = 0.088 seconds AO to MO transformation... Please be patient - Total CPU time for AO to MO transformation = 0.845 seconds + Total CPU time for AO to MO transformation = 0.846 seconds ************************************************ @@ -1136,16 +1136,16 @@ Computed ERIs in 1.215628 seconds --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- - 1 9.953410 9.508153 -0.445257 1.052741 - 2 10.180128 9.770211 -0.409917 1.058647 - 3 10.180128 9.770211 -0.409917 1.058647 - 4 10.566117 10.166522 -0.399595 0.973597 - 5 10.566117 10.166522 -0.399595 0.973597 - 6 13.717293 13.673745 -0.043547 1.001594 - 7 13.802160 13.725222 -0.076938 0.997125 - 8 14.070245 14.021698 -0.048547 1.008971 - 9 14.070245 14.021698 -0.048547 1.008971 - 10 14.222432 14.194650 -0.027782 1.008483 + 1 9.953410 9.542828 -0.410583 1.068119 + 2 10.180128 9.751855 -0.428272 1.072956 + 3 10.180128 9.751855 -0.428272 1.072956 + 4 10.566117 10.154897 -0.411221 0.962219 + 5 10.566117 10.154897 -0.411221 0.962219 + 6 13.717293 13.670449 -0.046844 1.002386 + 7 13.802160 13.699487 -0.102673 0.994251 + 8 14.070245 14.024135 -0.046110 1.010147 + 9 14.070245 14.024135 -0.046110 1.010147 + 10 14.222432 14.196495 -0.025936 1.009533 --------------------------------------------------------------------------------------------------- @@ -1272,16 +1272,16 @@ Computed ERIs in 1.215628 seconds --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- - 1 7.750854 6.434566 -1.316288 1.834499 - 2 8.420944 7.887522 -0.533422 1.071353 - 3 8.420944 7.887522 -0.533422 1.071353 - 4 8.861691 8.312612 -0.549079 1.067826 - 5 8.861691 8.312612 -0.549079 1.067826 - 6 9.953410 9.508153 -0.445257 1.052741 - 7 11.803556 11.287905 -0.515651 1.004720 - 8 11.803556 11.287905 -0.515651 1.004720 - 9 12.852020 12.733700 -0.118320 1.021248 - 10 13.569459 13.469231 -0.100228 1.024533 + 1 7.750854 5.331615 -2.419239 3.670654 + 2 8.420944 7.918156 -0.502787 1.061360 + 3 8.420944 7.918156 -0.502787 1.061360 + 4 8.861691 8.395439 -0.466252 1.102406 + 5 8.861691 8.395439 -0.466252 1.102406 + 6 9.953410 9.542828 -0.410583 1.068119 + 7 11.803556 11.336163 -0.467393 1.001935 + 8 11.803556 11.336163 -0.467393 1.001935 + 9 12.852020 12.741455 -0.110565 1.023254 + 10 13.569459 13.472341 -0.097118 1.026359 --------------------------------------------------------------------------------------------------- @@ -1292,7 +1292,7 @@ Computed ERIs in 1.215628 seconds Tr@BSE@G0W0 total energy = -109.3382255093 ------------------------------------------------------------------------------- - Total CPU time for G0W0 = 10.983 seconds + Total CPU time for G0W0 = 15.961 seconds - Total CPU time for QuAcK = 12.263 seconds + Total CPU time for QuAcK = 17.256 seconds diff --git a/Data/N2_aVQZ_full.out b/Data/N2_aVQZ_full.out index 31d5a24..626485f 100644 --- a/Data/N2_aVQZ_full.out +++ b/Data/N2_aVQZ_full.out @@ -369,7 +369,7 @@ Nuclear repulsion : ----------------------------------------------------------------------- -820 significant shell pairs computed in 1.459840 seconds +820 significant shell pairs computed in 1.445304 seconds 1 2 3 @@ -409,10 +409,10 @@ Nuclear repulsion : 170 180 195 -Computed ERIs in 215.080804 seconds +Computed ERIs in 212.971924 seconds Scaling integrals by 1.0000000000000000 - Total CPU time for reading integrals = 83.538 seconds + Total CPU time for reading integrals = 82.957 seconds ************************************************ @@ -9540,12 +9540,12 @@ Computed ERIs in 215.080804 seconds 209 101.78340405 210 102.42760338 - Total CPU time for RHF = 27.092 seconds + Total CPU time for RHF = 26.667 seconds AO to MO transformation... Please be patient - Total CPU time for AO to MO transformation = 1848.907 seconds + Total CPU time for AO to MO transformation = 2240.437 seconds ************************************************ @@ -9959,16 +9959,16 @@ Computed ERIs in 215.080804 seconds --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- - 1 10.199740 9.751365 -0.448375 1.037399 - 2 10.517776 10.224163 -0.293613 0.791847 - 3 10.517776 10.224163 -0.293613 0.791847 - 4 10.849533 10.385712 -0.463820 1.102460 - 5 10.849533 10.385712 -0.463820 1.102460 - 6 13.539354 13.514844 -0.024511 0.996362 - 7 13.960455 13.925155 -0.035300 1.002124 - 8 13.960455 13.925155 -0.035300 1.002124 - 9 14.083095 14.021551 -0.061545 0.998787 - 10 14.257652 14.232998 -0.024654 0.997709 + 1 10.199740 9.790956 -0.408785 1.044462 + 2 10.517776 10.224644 -0.293132 0.795426 + 3 10.517776 10.224644 -0.293132 0.795426 + 4 10.849533 10.369592 -0.479941 1.103586 + 5 10.849533 10.369592 -0.479941 1.103586 + 6 13.539354 13.512266 -0.027089 0.992914 + 7 13.960455 13.927122 -0.033332 1.002798 + 8 13.960455 13.927122 -0.033332 1.002798 + 9 14.083095 14.007198 -0.075898 0.998530 + 10 14.257652 14.233720 -0.023931 0.997540 --------------------------------------------------------------------------------------------------- @@ -10113,16 +10113,16 @@ Computed ERIs in 215.080804 seconds --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- - 1 8.124345 7.466895 -0.657450 1.068697 - 2 8.754416 8.258746 -0.495670 0.886546 - 3 8.754416 8.258746 -0.495670 0.886546 - 4 9.136125 8.533118 -0.603007 1.115337 - 5 9.136125 8.533118 -0.603007 1.115337 - 6 10.199740 9.751365 -0.448375 1.037399 - 7 12.044777 11.463483 -0.581293 1.076387 - 8 12.044777 11.463483 -0.581293 1.076387 - 9 12.957287 12.871678 -0.085608 1.031975 - 10 13.696309 13.642749 -0.053560 1.009882 + 1 8.124345 7.593212 -0.531133 1.104888 + 2 8.754416 8.280493 -0.473922 0.881208 + 3 8.754416 8.280493 -0.473922 0.881208 + 4 9.136125 8.625568 -0.510557 1.147963 + 5 9.136125 8.625568 -0.510557 1.147963 + 6 10.199740 9.790956 -0.408785 1.044462 + 7 12.044777 11.507710 -0.537066 1.089137 + 8 12.044777 11.507710 -0.537066 1.089137 + 9 12.957287 12.877134 -0.080152 1.035322 + 10 13.696309 13.647370 -0.048940 1.008835 --------------------------------------------------------------------------------------------------- @@ -10133,7 +10133,7 @@ Computed ERIs in 215.080804 seconds Tr@BSE@G0W0 total energy = -109.5353671279 ------------------------------------------------------------------------------- - Total CPU time for G0W0 = 6082.569 seconds + Total CPU time for G0W0 = 7165.857 seconds - Total CPU time for QuAcK = 8058.425 seconds + Total CPU time for QuAcK = 9532.235 seconds diff --git a/Data/N2_aVTZ_full.out b/Data/N2_aVTZ_full.out index 022c2f0..4e33565 100644 --- a/Data/N2_aVTZ_full.out +++ b/Data/N2_aVTZ_full.out @@ -297,7 +297,7 @@ Nuclear repulsion : ----------------------------------------------------------------------- -406 significant shell pairs computed in 0.167058 seconds +406 significant shell pairs computed in 0.168569 seconds 1 2 3 @@ -325,10 +325,10 @@ Nuclear repulsion : 84 90 100 -Computed ERIs in 17.291129 seconds +Computed ERIs in 17.334513 seconds Scaling integrals by 1.0000000000000000 - Total CPU time for reading integrals = 6.393 seconds + Total CPU time for reading integrals = 6.591 seconds ************************************************ @@ -359,8 +359,8 @@ Computed ERIs in 17.291129 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 17.291129 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 -0.70810347 + 63 0.00693011 0.00605684 0.35084187 -0.32954840 -0.70810347 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 66 -0.00340657 -0.00200384 -0.10988494 0.14013331 -0.28305719 + 66 -0.00340657 -0.00200384 0.10988494 -0.14013331 -0.28305719 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 69 -0.00267165 -0.03849891 -0.03329567 -0.04628268 -0.13497869 + 69 -0.00267165 -0.03849891 0.03329567 0.04628268 -0.13497869 70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 72 -0.00030469 -0.00109247 0.00710712 -0.01515429 -0.00168784 - 73 -0.00144073 -0.00165271 -0.00702896 0.00214001 -0.00746957 + 72 -0.00030469 -0.00109247 -0.00710712 0.01515429 -0.00168784 + 73 -0.00144073 -0.00165271 0.00702896 -0.00214001 -0.00746957 74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 75 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 76 -0.00144073 -0.00165271 -0.00702896 0.00214001 -0.00746957 + 76 -0.00144073 -0.00165271 0.00702896 -0.00214001 -0.00746957 77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 78 -0.00229653 -0.00251703 0.02360066 -0.00253392 0.01962986 - 79 -0.00532480 -0.00709587 -0.00929455 -0.00395065 -0.00656478 + 78 -0.00229653 -0.00251703 -0.02360066 0.00253392 0.01962986 + 79 -0.00532480 -0.00709587 0.00929455 0.00395065 -0.00656478 80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 82 -0.00532480 -0.00709587 -0.00929455 -0.00395065 -0.00656478 + 82 -0.00532480 -0.00709587 0.00929455 0.00395065 -0.00656478 83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 84 -0.00411787 -0.00707087 0.00905950 -0.01162561 0.01521819 - 85 -0.00176941 0.00086456 0.00179542 -0.00578325 0.00371277 + 84 -0.00411787 -0.00707087 -0.00905950 0.01162561 0.01521819 + 85 -0.00176941 0.00086456 -0.00179542 0.00578325 0.00371277 86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 88 -0.00176941 0.00086456 0.00179542 -0.00578325 0.00371277 + 88 -0.00176941 0.00086456 -0.00179542 0.00578325 0.00371277 89 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 90 -0.00044485 0.00813776 0.00081727 0.01474696 0.00947977 + 90 -0.00044485 0.00813776 -0.00081727 -0.01474696 0.00947977 91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 92 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 93 0.00087723 0.00086742 0.00019787 0.00378082 -0.00090950 + 93 0.00087723 0.00086742 -0.00019787 -0.00378082 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-1.61217327 0.00000000 6.80893376 1.87895658 + 61 1.60376570 -5.47905924 0.00000000 -1.80749745 6.82825086 + 62 -5.47905924 -1.60376570 0.00000000 6.82825086 1.80749745 63 0.00000000 0.00000000 -5.85421701 0.00000000 0.00000000 - 64 -3.02813044 10.28663172 0.00000000 3.61867862 -13.11331159 - 65 10.28663172 3.02813044 0.00000000 -13.11331159 -3.61867862 + 64 -3.01233857 10.29126729 0.00000000 3.48105564 -13.15051434 + 65 10.29126729 3.01233857 0.00000000 -13.15051434 -3.48105564 66 0.00000000 0.00000000 9.88462482 0.00000000 0.00000000 - 67 -0.78302344 2.65994941 0.00000000 2.56079087 -9.27975432 - 68 2.65994941 0.78302344 0.00000000 -9.27975432 -2.56079087 + 67 -0.77893993 2.66114809 0.00000000 2.46340072 -9.30608119 + 68 2.66114809 0.77893993 0.00000000 -9.30608119 -2.46340072 69 0.00000000 0.00000000 6.08711637 0.00000000 0.00000000 - 70 0.07045643 -0.23934220 0.00000000 -0.02091099 0.07577691 - 71 -0.23934220 -0.07045643 0.00000000 0.07577691 0.02091099 + 70 0.07008900 -0.23945005 0.00000000 -0.02011572 0.07599189 + 71 -0.23945005 -0.07008900 0.00000000 0.07599189 0.02011572 72 0.00000000 0.00000000 -0.40752813 0.00000000 0.00000000 73 0.00000000 0.00000000 0.04980166 0.00000000 0.00000000 74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 75 0.00290629 -0.00987273 0.00000000 0.05179187 -0.18768259 + 75 0.00289113 -0.00987718 0.00000000 0.04982216 -0.18821505 76 0.00000000 0.00000000 0.04980166 0.00000000 0.00000000 - 77 -0.00987273 -0.00290629 0.00000000 -0.18768259 -0.05179187 + 77 -0.00987718 -0.00289113 0.00000000 -0.18821505 -0.04982216 78 0.00000000 0.00000000 -0.27270881 0.00000000 0.00000000 79 0.00000000 0.00000000 -0.32493684 0.00000000 0.00000000 80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 81 -0.02132823 0.07245251 0.00000000 -0.65573201 2.37623152 + 81 -0.02121700 0.07248516 0.00000000 -0.63079369 2.38297294 82 0.00000000 0.00000000 -0.32493684 0.00000000 0.00000000 - 83 0.07245251 0.02132823 0.00000000 2.37623152 0.65573201 + 83 0.07248516 0.02121700 0.00000000 2.38297294 0.63079369 84 0.00000000 0.00000000 0.31119165 0.00000000 0.00000000 85 0.00000000 0.00000000 -0.21822805 0.00000000 0.00000000 86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 87 -0.01813253 0.06159663 0.00000000 -0.58930305 2.13550727 + 87 -0.01803796 0.06162439 0.00000000 -0.56689110 2.14156575 88 0.00000000 0.00000000 -0.21822805 0.00000000 0.00000000 - 89 0.06159663 0.01813253 0.00000000 2.13550727 0.58930305 + 89 0.06162439 0.01803796 0.00000000 2.14156575 0.56689110 90 0.00000000 0.00000000 -1.52547176 0.00000000 0.00000000 - 91 1.58146352 -5.37226951 0.00000000 -1.66167202 6.02154136 - 92 -2.40255196 -0.70725199 0.00000000 2.69291516 0.74312232 + 91 1.57321610 -5.37469047 0.00000000 -1.59847651 6.03862461 + 92 -2.40363465 -0.70356363 0.00000000 2.70055502 0.71486043 93 0.00000000 0.00000000 -2.52606868 0.00000000 0.00000000 - 94 0.70725199 -2.40255196 0.00000000 -0.74312232 2.69291516 + 94 0.70356363 -2.40363465 0.00000000 -0.71486043 2.70055502 95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 96 0.65709670 -2.23217324 0.00000000 -0.69253784 2.50960789 - 97 -5.37226951 -1.58146352 0.00000000 6.02154136 1.66167202 + 96 0.65366990 -2.23317915 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 17.291129 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 17.291129 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 17.291129 seconds 109 15.42106757 110 36.53373620 - Total CPU time for RHF = 2.061 seconds + Total CPU time for RHF = 2.037 seconds AO to MO transformation... Please be patient - Total CPU time for AO to MO transformation = 51.343 seconds + Total CPU time for AO to MO transformation = 51.442 seconds ************************************************ @@ -3168,84 +3168,84 @@ Computed ERIs in 17.291129 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 @@ -3254,16 +3254,16 @@ Computed ERIs in 17.291129 seconds --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- - 1 10.106657 9.655362 -0.451294 1.046537 - 2 10.415608 10.005221 -0.410387 1.133984 - 3 10.415608 10.005221 -0.410387 1.133984 - 4 10.752204 10.315760 -0.436444 1.074468 - 5 10.752204 10.315760 -0.436444 1.074468 - 6 13.595489 13.569829 -0.025660 0.988219 - 7 13.977102 13.936286 -0.040817 1.002786 - 8 13.977102 13.936286 -0.040817 1.002786 - 9 13.979075 13.901870 -0.077205 0.998825 - 10 14.243450 14.213832 -0.029618 1.001115 + 1 10.106657 9.690921 -0.415735 1.062123 + 2 10.415608 10.002097 -0.413512 1.131438 + 3 10.415608 10.002097 -0.413512 1.131438 + 4 10.752204 10.302926 -0.449279 1.072580 + 5 10.752204 10.302926 -0.449279 1.072580 + 6 13.595489 13.566658 -0.028831 0.985833 + 7 13.977102 13.938146 -0.038956 1.003058 + 8 13.977102 13.938146 -0.038956 1.003058 + 9 13.979075 13.883355 -0.095720 0.995193 + 10 14.243450 14.214695 -0.028756 1.000148 --------------------------------------------------------------------------------------------------- @@ -3311,89 +3311,81 @@ Computed ERIs in 17.291129 seconds Excitation n. 1: 8.024647 eV -------------------------------- 6 -> 10 = 0.365580 - 6 -> 15 = -0.335491 - 6 -> 25 = 0.079281 - 7 -> 11 = -0.365580 + 6 -> 15 = 0.335491 + 6 -> 25 = -0.079281 + 7 -> 11 = 0.365580 7 -> 16 = -0.335491 - 7 -> 26 = -0.079281 + 7 -> 26 = 0.079281 -------------------------------- Excitation n. 2: 8.658054 eV -------------------------------- - 5 -> 10 = 0.534012 + 5 -> 10 = -0.534012 5 -> 15 = -0.454463 5 -> 25 = 0.081967 -------------------------------- Excitation n. 3: 8.658054 eV -------------------------------- - 5 -> 11 = 0.534012 + 5 -> 11 = -0.534012 5 -> 16 = 0.454463 - 5 -> 26 = 0.081967 + 5 -> 26 = -0.081967 -------------------------------- Excitation n. 4: 9.042770 eV -------------------------------- - 6 -> 10 = 0.339385 - 6 -> 11 = 0.154529 - 6 -> 15 = -0.297356 - 6 -> 16 = 0.135453 - 7 -> 10 = -0.154529 - 7 -> 11 = 0.339385 - 7 -> 15 = 0.135453 - 7 -> 16 = 0.297356 + 6 -> 10 = 0.371392 + 6 -> 15 = 0.325444 + 7 -> 11 = -0.371392 + 7 -> 16 = 0.325444 -------------------------------- Excitation n. 5: 9.042770 eV -------------------------------- - 6 -> 10 = 0.154529 - 6 -> 11 = -0.339385 - 6 -> 15 = -0.135453 - 6 -> 16 = -0.297356 - 7 -> 10 = 0.339385 - 7 -> 11 = 0.154529 - 7 -> 15 = -0.297356 - 7 -> 16 = 0.135453 + 6 -> 11 = -0.371392 + 6 -> 16 = 0.325444 + 7 -> 10 = -0.371392 + 7 -> 15 = -0.325444 -------------------------------- Excitation n. 6: 10.106657 eV -------------------------------- - 6 -> 11 = 0.382459 + 6 -> 11 = -0.382459 6 -> 16 = 0.316477 7 -> 10 = 0.382459 - 7 -> 15 = -0.316477 + 7 -> 15 = 0.316477 -------------------------------- Excitation n. 7: 11.977287 eV -------------------------------- - 4 -> 10 = -0.528526 + 4 -> 10 = 0.528526 4 -> 15 = 0.455215 4 -> 25 = -0.083779 -------------------------------- Excitation n. 8: 11.977287 eV -------------------------------- - 4 -> 11 = -0.528526 + 4 -> 11 = 0.528526 4 -> 16 = -0.455215 - 4 -> 26 = -0.083779 + 4 -> 26 = 0.083779 -------------------------------- Excitation n. 9: 12.916274 eV -------------------------------- - 4 -> 8 = -0.071908 + 4 -> 8 = 0.071908 5 -> 9 = -0.655723 - 5 -> 14 = 0.150386 + 5 -> 14 = -0.150386 5 -> 21 = -0.148272 - 6 -> 12 = 0.084474 + 6 -> 12 = -0.084474 7 -> 13 = 0.084474 -------------------------------- Excitation n. 10: 13.671682 eV -------------------------------- - 5 -> 13 = -0.287615 - 7 -> 9 = 0.589119 + 5 -> 13 = 0.287615 + 7 -> 9 = -0.589119 7 -> 14 = -0.206480 - 7 -> 21 = 0.133600 + 7 -> 21 = -0.133600 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies @@ -3402,16 +3394,16 @@ Computed ERIs in 17.291129 seconds --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- - 1 8.024647 7.420223 -0.604424 1.071862 - 2 8.658054 7.863913 -0.794141 1.737201 - 3 8.658054 7.863913 -0.794141 1.737201 - 4 9.042770 8.453124 -0.589646 1.087014 - 5 9.042770 8.453124 -0.589646 1.087014 - 6 10.106657 9.655362 -0.451294 1.046537 - 7 11.977287 11.401180 -0.576106 1.073915 - 8 11.977287 11.401180 -0.576106 1.073915 - 9 12.916274 12.817385 -0.098890 0.982918 - 10 13.671682 13.616046 -0.055636 1.004174 + 1 8.024647 7.574321 -0.450326 1.139636 + 2 8.658054 7.872011 -0.786043 1.795585 + 3 8.658054 7.872011 -0.786043 1.795585 + 4 9.042770 8.526269 -0.516502 1.144607 + 5 9.042770 8.526269 -0.516502 1.144607 + 6 10.106657 9.690921 -0.415735 1.062123 + 7 11.977287 11.455367 -0.521920 1.070225 + 8 11.977287 11.455367 -0.521920 1.070225 + 9 12.916274 12.822894 -0.093380 0.983084 + 10 13.671682 13.621371 -0.050311 1.003905 --------------------------------------------------------------------------------------------------- @@ -3422,7 +3414,7 @@ Computed ERIs in 17.291129 seconds Tr@BSE@G0W0 total energy = -109.4641151397 ------------------------------------------------------------------------------- - Total CPU time for G0W0 = 424.592 seconds + Total CPU time for G0W0 = 579.905 seconds - Total CPU time for QuAcK = 485.524 seconds + Total CPU time for QuAcK = 641.110 seconds