From fb2ebeb0fab9b1fa498b1f764443475c1aba3d44 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sun, 7 Jun 2020 21:20:38 +0200 Subject: [PATCH] data and checking states very carefully --- BSEdyn.tex | 28 +- Data/C2H2_aVTZ.out | 6335 ++++++++++++++++++++++++++ Data/C2H4_aVTZ.out | 10267 +++++++++++++++++++++++++++++++++++++++++++ Data/CN3_aVDZ.out | 4139 +++++++++++++++++ Data/CO_aVTZ.out | 3436 +++++++++++++++ Data/H2O_aVTZ.out | 3166 +++++++++++++ Data/HNO_aVTZ.out | 4753 ++++++++++++++++++++ Data/N2_aVTZ.out | 3373 ++++++++++++++ 8 files changed, 35483 insertions(+), 14 deletions(-) create mode 100644 Data/C2H2_aVTZ.out create mode 100644 Data/C2H4_aVTZ.out create mode 100644 Data/CN3_aVDZ.out create mode 100644 Data/CO_aVTZ.out create mode 100644 Data/H2O_aVTZ.out create mode 100644 Data/HNO_aVTZ.out create mode 100644 Data/N2_aVTZ.out diff --git a/BSEdyn.tex b/BSEdyn.tex index 4e2c438..0e01997 100644 --- a/BSEdyn.tex +++ b/BSEdyn.tex @@ -878,13 +878,13 @@ In accordance with the success of the dTDA, the remaining calculations of the pr & 8.01 & 7.99 & 8.08 & 7.95 & 8.08 \\ % & 7.18 & 7.45 & 7.47 & 7.54 & 8.15 \\ \\ - \ce{CH2O} & $^1A_2(n \ra \pis)$ & 12.00 & 5.03 & 4.68 & -0.35 & 1.027 & 4.04 & 3.92 & 4.01 & 4.07 & 3.98 \\ - & $^1B_2(n \ra 3s)$ & & 7.87 & 7.85 & -0.02 & 1.001 & 6.64 & 6.50 & 7.23 & 6.56 & 7.23 \\ - & $^1B_2(n \ra 3p)$ & & 8.76 & 8.72 & -0.04 & 1.003 & 7.56 & 7.53 & 8.12 & 7.57 & 8.13 \\ - & $^1A_1(n \ra 3p)$ & & 8.85 & 8.84 & -0.01 & 1.000 & 8.16 & 7.47 & 8.21 & 7.52 & 8.23 \\ - & $^1A_2(n \ra 3p)$ & & 8.87 & 8.85 & -0.02 & 1.002 & 8.04 & 7.99 & 8.65 & 8.04 & 8.67 \\ - & $^1B_1(\si \ra \pis)$ & & 10.18 & 9.77 & -0.42 & 1.032 & 9.38 & 9.17 & 9.28 & 9.32 & 9.22 \\ - & $^1A_1(\pi \ra \pis)$ & & 10.05 & 9.81 & -0.24 & 1.026 & 9.08 & 9.46 & 9.67 & 9.54 & 9.43 \\ + \ce{CH2O} & $^1A_2(n \ra \pis)$* & 12.00 & 5.03 & 4.68 & -0.35 & 1.027 & 4.04 & 3.92 & 4.01 & 4.07 & 3.98 \\ + & $^1B_2(n \ra 3s)$* & & 7.87 & 7.85 & -0.02 & 1.001 & 6.64 & 6.50 & 7.23 & 6.56 & 7.23 \\ + & $^1B_2(n \ra 3p)$* & & 8.76 & 8.72 & -0.04 & 1.003 & 7.56 & 7.53 & 8.12 & 7.57 & 8.13 \\ + & $^1A_1(n \ra 3p)$* & & 8.85 & 8.84 & -0.01 & 1.000 & 8.16 & 7.47 & 8.21 & 7.52 & 8.23 \\ + & $^1A_2(n \ra 3p)$* & & 8.87 & 8.85 & -0.02 & 1.002 & 8.04 & 7.99 & 8.65 & 8.04 & 8.67 \\ + & $^1B_1(\si \ra \pis)$* & & 10.18 & 9.77 & -0.42 & 1.032 & 9.38 & 9.17 & 9.28 & 9.32 & 9.22 \\ + & $^1A_1(\pi \ra \pis)$* & & 10.05 & 9.81 & -0.24 & 1.026 & 9.08 & 9.46 & 9.67 & 9.54 & 9.43 \\ \end{tabular} \end{ruledtabular} \end{table*} @@ -947,16 +947,16 @@ In accordance with the success of the dTDA, the remaining calculations of the pr & $^3B_{3u}(\pi \ra 3s)$ & & 7.61 & 7.55 & -0.06 & 1.008 & 7.26 & 7.23 & 7.29 & 7.19 & 7.23 \\ % & 6.54 & 6.74 & 6.90 & 6.83 & 7.41 \\ - & $^3B_{1g}(\pi \ra 3p)$ & & 8.34 & 8.31 & -0.03 & 1.003 + & $^3B_{1g}(\pi \ra 3p)$ & & 8.36 & 8.31 & -0.05 & 1.006 % 4th state in BSE & 7.97 & 7.95 & 8.03 & 7.91 & 7.98 \\ % & 7.14 & 7.34 & 7.46 & 7.45 & 7.53 \\ \\ - \ce{CH2O} & $^3A_2(n \ra \pis)$ & 12.00 & 5.53 & 5.05 & -0.47 & 1.049 & 3.58 & 3.46 & 3.56 & 3.59 & 3.58 \\ - & $^3A_1(\pi \ra \pis)$ & & 8.15 & 7.32 & -0.83 & 1.067 & 6.27 & 6.20 & 5.97 & 6.30 & 6.06 \\ - & $^3B_2(n \ra 3s)$ & & 7.51 & 7.54 & 0.03 & 0.994 & 6.66 & 6.39 & 7.08 & 6.44 & 7.06 \\ - & $^3B_2(n \ra 3p)$ & & 8.62 & 8.61 & -0.00 & 0.998 & 7.52 & 7.41 & 7.94 & 7.45 & 7.94 \\ - & $^3A_1(n \ra 3p)$ & & 8.75 & 8.69 & -0.06 & 1.007 & 7.68 & 7.40 & 8.09 & 7.44 & 8.10 \\ - & $^3B_1(n \ra 3d)$ & & 8.82 & 8.82 & -0.01 & 1.000 & 8.57 & 8.39 & 8.43 & 8.52 & 8.42 \\ + \ce{CH2O} & $^3A_2(n \ra \pis)$* & 12.00 & 5.53 & 5.05 & -0.47 & 1.049 & 3.58 & 3.46 & 3.56 & 3.59 & 3.58 \\ + & $^3A_1(\pi \ra \pis)$* & & 8.15 & 7.32 & -0.83 & 1.067 & 6.27 & 6.20 & 5.97 & 6.30 & 6.06 \\ + & $^3B_2(n \ra 3s)$* & & 7.51 & 7.54 & 0.03 & 0.994 & 6.66 & 6.39 & 7.08 & 6.44 & 7.06 \\ + & $^3B_2(n \ra 3p)$* & & 8.62 & 8.61 & -0.00 & 0.998 & 7.52 & 7.41 & 7.94 & 7.45 & 7.94 \\ + & $^3A_1(n \ra 3p)$* & & 8.75 & 8.69 & -0.06 & 1.007 & 7.68 & 7.40 & 8.09 & 7.44 & 8.10 \\ + & $^3B_1(n \ra 3d)$* & & 8.82 & 8.82 & -0.01 & 1.000 & 8.57 & 8.39 & 8.43 & 8.52 & 8.42 \\ \end{tabular} \end{ruledtabular} \end{table*} diff --git a/Data/C2H2_aVTZ.out b/Data/C2H2_aVTZ.out new file mode 100644 index 0000000..cb2d722 --- /dev/null +++ b/Data/C2H2_aVTZ.out @@ -0,0 +1,6335 @@ + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 4 + ---------------------- + + ---------------------- +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 = 6.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 1.1404835100 + Atom n. 2 + Z = 6.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 -1.1404835100 + Atom n. 3 + Z = 1.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 3.1400904300 + Atom n. 4 + Z = 1.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 -3.1400904300 + + ------------------ + Nuclear repulsion energy = 24.7465526559 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 14 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 8236.0000000000 0.0005310000 + 1235.0000000000 0.0041080000 + 280.8000000000 0.0210870000 + 79.2700000000 0.0818530000 + 25.5900000000 0.2348170000 + 8.9970000000 0.4344010000 + 3.3190000000 0.3461290000 + 0.3643000000 -0.0089830000 + s-type shell with K = 8 + Exponents Contraction + 8236.0000000000 -0.0001130000 + 1235.0000000000 -0.0008780000 + 280.8000000000 -0.0045400000 + 79.2700000000 -0.0181330000 + 25.5900000000 -0.0557600000 + 8.9970000000 -0.1268950000 + 3.3190000000 -0.1703520000 + 0.3643000000 0.5986840000 + s-type shell with K = 1 + Exponents Contraction + 0.9059000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1285000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0440200000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 18.7100000000 0.0140310000 + 4.1330000000 0.0868660000 + 1.2000000000 0.2902160000 + p-type shell with K = 1 + Exponents Contraction + 0.3827000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1209000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0356900000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0970000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3180000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1000000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.7610000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.2680000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 14 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 8236.0000000000 0.0005310000 + 1235.0000000000 0.0041080000 + 280.8000000000 0.0210870000 + 79.2700000000 0.0818530000 + 25.5900000000 0.2348170000 + 8.9970000000 0.4344010000 + 3.3190000000 0.3461290000 + 0.3643000000 -0.0089830000 + s-type shell with K = 8 + Exponents Contraction + 8236.0000000000 -0.0001130000 + 1235.0000000000 -0.0008780000 + 280.8000000000 -0.0045400000 + 79.2700000000 -0.0181330000 + 25.5900000000 -0.0557600000 + 8.9970000000 -0.1268950000 + 3.3190000000 -0.1703520000 + 0.3643000000 0.5986840000 + s-type shell with K = 1 + Exponents Contraction + 0.9059000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1285000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0440200000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 18.7100000000 0.0140310000 + 4.1330000000 0.0868660000 + 1.2000000000 0.2902160000 + p-type shell with K = 1 + Exponents Contraction + 0.3827000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1209000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0356900000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0970000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3180000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1000000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.7610000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.2680000000 1.0000000000 + ------------------ + Atom n. 3 + 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. 4 + 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 + ------------------ + Number of shells 46 + ------------------ + + ------------------ + Number of basis functions 160 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 6 C 0.000000 0.000000 0.603518 + 2 6 C 0.000000 0.000000 -0.603518 + 3 1 H 0.000000 0.000000 1.661664 + 4 1 H 0.000000 0.000000 -1.661664 +----------------------------------------------------------------------- + + +Nuclear repulsion : +24.7465508621 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-5 S 0.0000 0.0000 1.1405 8.23600000e+03 5.31000000e-04 + 1.23500000e+03 4.10800000e-03 + 2.80800000e+02 2.10870000e-02 + 7.92700000e+01 8.18530000e-02 + 2.55900000e+01 2.34817000e-01 + 8.99700000e+00 4.34401000e-01 + 3.31900000e+00 3.46129000e-01 + 3.64300000e-01 -8.98300000e-03 + + 8.23600000e+03 -1.13000000e-04 + 1.23500000e+03 -8.78000000e-04 + 2.80800000e+02 -4.54000000e-03 + 7.92700000e+01 -1.81330000e-02 + 2.55900000e+01 -5.57600000e-02 + 8.99700000e+00 -1.26895000e-01 + 3.31900000e+00 -1.70352000e-01 + 3.64300000e-01 5.98684000e-01 + + 9.05900000e-01 1.00000000e+00 + + 1.28500000e-01 1.00000000e+00 + + 4.40200000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 6-17 P 0.0000 0.0000 1.1405 1.87100000e+01 1.40310000e-02 + 4.13300000e+00 8.68660000e-02 + 1.20000000e+00 2.90216000e-01 + + 3.82700000e-01 1.00000000e+00 + + 1.20900000e-01 1.00000000e+00 + + 3.56900000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 18-35 D 0.0000 0.0000 1.1405 1.09700000e+00 1.00000000e+00 + + 3.18000000e-01 1.00000000e+00 + + 1.00000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 36-55 F 0.0000 0.0000 1.1405 7.61000000e-01 1.00000000e+00 + + 2.68000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 56-60 S 0.0000 0.0000 -1.1405 8.23600000e+03 5.31000000e-04 + 1.23500000e+03 4.10800000e-03 + 2.80800000e+02 2.10870000e-02 + 7.92700000e+01 8.18530000e-02 + 2.55900000e+01 2.34817000e-01 + 8.99700000e+00 4.34401000e-01 + 3.31900000e+00 3.46129000e-01 + 3.64300000e-01 -8.98300000e-03 + + 8.23600000e+03 -1.13000000e-04 + 1.23500000e+03 -8.78000000e-04 + 2.80800000e+02 -4.54000000e-03 + 7.92700000e+01 -1.81330000e-02 + 2.55900000e+01 -5.57600000e-02 + 8.99700000e+00 -1.26895000e-01 + 3.31900000e+00 -1.70352000e-01 + 3.64300000e-01 5.98684000e-01 + + 9.05900000e-01 1.00000000e+00 + + 1.28500000e-01 1.00000000e+00 + + 4.40200000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 61-72 P 0.0000 0.0000 -1.1405 1.87100000e+01 1.40310000e-02 + 4.13300000e+00 8.68660000e-02 + 1.20000000e+00 2.90216000e-01 + + 3.82700000e-01 1.00000000e+00 + + 1.20900000e-01 1.00000000e+00 + + 3.56900000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 73-90 D 0.0000 0.0000 -1.1405 1.09700000e+00 1.00000000e+00 + + 3.18000000e-01 1.00000000e+00 + + 1.00000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 91-110F 0.0000 0.0000 -1.1405 7.61000000e-01 1.00000000e+00 + + 2.68000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +111-114S 0.0000 0.0000 3.1401 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 + + +----------------------------------------------------------------------- +115-123P 0.0000 0.0000 3.1401 1.40700000e+00 1.00000000e+00 + + 3.88000000e-01 1.00000000e+00 + + 1.02000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +124-135D 0.0000 0.0000 3.1401 1.05700000e+00 1.00000000e+00 + + 2.47000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +136-139S 0.0000 0.0000 -3.1401 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 + + +----------------------------------------------------------------------- +140-148P 0.0000 0.0000 -3.1401 1.40700000e+00 1.00000000e+00 + + 3.88000000e-01 1.00000000e+00 + + 1.02000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +149-160D 0.0000 0.0000 -3.1401 1.05700000e+00 1.00000000e+00 + + 2.47000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + +1073 significant shell pairs computed in 0.327559 seconds +1 +2 +3 +4 +5 +8 +11 +14 +17 +23 +29 +35 +45 +55 +56 +57 +58 +59 +60 +63 +66 +69 +72 +78 +84 +90 +100 +110 +111 +112 +113 +114 +117 +120 +123 +129 +135 +136 +137 +138 +139 +142 +145 +148 +154 +Computed ERIs in 74.373776 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 33.438 seconds + + Eigenvalue 1 is very small in Lowdin orthogonalization = 3.0307232925702400E-007 + Eigenvalue 2 is very small in Lowdin orthogonalization = 3.2097561717951528E-007 + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | 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 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -151.6183791312 + Kinetic energy = 76.6867996503 + Potential energy = -228.3051787815 + ----------------------------------------- + Two-electron energy = 50.0214110927 + Coulomb energy = 61.0022774723 + Exchange energy = -10.9808663796 + ----------------------------------------- + Electronic energy = -101.5969680385 + Nuclear repulsion = 24.7465526559 + Hartree-Fock energy = -76.8504153826 + ----------------------------------------- + HF HOMO energy (eV) = -11.161904 + HF LUMO energy (eV) = 0.800452 + HF HOMO-LUMO gap (eV) = 11.962356 + ----------------------------------------- + + --------------------------------------- + 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 + 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 + 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 + 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 + 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 + 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 + 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 + 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 + 28 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-19.79107204 23.81312569 49.23818269 + 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 + 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 + 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 + 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 + 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 + + --------------------------------------- + MO energies + --------------------------------------- + 1 + 1 -11.24420825 + 2 -11.24048548 + 3 -1.02976635 + 4 -0.77006073 + 5 -0.68287274 + 6 -0.41019242 + 7 -0.41019242 + 8 0.02941607 + 9 0.03230527 + 10 0.09204825 + 11 0.09204826 + 12 0.09259326 + 13 0.09259326 + 14 0.10278252 + 15 0.10956373 + 16 0.13224098 + 17 0.18974545 + 18 0.18974545 + 19 0.19268633 + 20 0.25463350 + 21 0.26579917 + 22 0.27689065 + 23 0.27689065 + 24 0.30039768 + 25 0.30039768 + 26 0.33277103 + 27 0.37120280 + 28 0.37337049 + 29 0.37337049 + 30 0.39265248 + 31 0.39960993 + 32 0.39960993 + 33 0.41565497 + 34 0.41565497 + 35 0.42973256 + 36 0.42973256 + 37 0.45894193 + 38 0.55212830 + 39 0.57458450 + 40 0.57986237 + 41 0.57986237 + 42 0.68985361 + 43 0.70786396 + 44 0.79864026 + 45 0.80488199 + 46 0.80488199 + 47 0.84877424 + 48 0.84877424 + 49 0.89099092 + 50 0.89099092 + 51 0.89354764 + 52 0.89354764 + 53 0.90518847 + 54 1.01009050 + 55 1.01009050 + 56 1.01805724 + 57 1.02765825 + 58 1.02765825 + 59 1.03392662 + 60 1.05242325 + 61 1.05242325 + 62 1.14012322 + 63 1.14012322 + 64 1.18502346 + 65 1.19623726 + 66 1.19623726 + 67 1.20714234 + 68 1.20714235 + 69 1.21716210 + 70 1.29541819 + 71 1.29541819 + 72 1.29667010 + 73 1.29667010 + 74 1.34570203 + 75 1.41111405 + 76 1.52249367 + 77 1.53842589 + 78 1.60370341 + 79 1.60370341 + 80 1.63925038 + 81 1.63925038 + 82 1.74234050 + 83 1.91125786 + 84 1.91125786 + 85 1.92211053 + 86 1.92211053 + 87 1.97554130 + 88 2.03258985 + 89 2.03258985 + 90 2.08542765 + 91 2.08915770 + 92 2.08915770 + 93 2.19264038 + 94 2.34745301 + 95 2.41171119 + 96 2.41171119 + 97 2.90998787 + 98 3.05312357 + 99 3.13980182 + 100 3.13980182 + 101 3.17140813 + 102 3.17140813 + 103 3.26339357 + 104 3.34744700 + 105 3.34998718 + 106 3.34998718 + 107 3.36190712 + 108 3.36190712 + 109 3.44173905 + 110 3.44173905 + 111 3.52503195 + 112 3.52503195 + 113 3.56636893 + 114 3.57194711 + 115 3.57194711 + 116 3.69653155 + 117 3.69653155 + 118 3.73523889 + 119 3.82084888 + 120 3.82084888 + 121 3.83193747 + 122 4.03401799 + 123 4.03401799 + 124 4.11192987 + 125 4.11192987 + 126 4.17051617 + 127 4.17051617 + 128 4.18280662 + 129 4.19569519 + 130 4.67594482 + 131 4.67785658 + 132 4.67785658 + 133 4.83408507 + 134 4.83408507 + 135 4.94344205 + 136 5.06433578 + 137 5.06433578 + 138 5.10723491 + 139 5.10723491 + 140 5.60474419 + 141 5.78320770 + 142 5.89973550 + 143 5.89973550 + 144 6.15841029 + 145 6.19917109 + 146 6.83208662 + 147 6.83208662 + 148 7.18655181 + 149 7.62307685 + 150 7.62307685 + 151 8.39067109 + 152 8.48682952 + 153 9.31237922 + 154 9.48977787 + 155 9.65259228 + 156 9.90773476 + 157 9.90773476 + 158 11.57156032 + 159 35.19922002 + 160 36.75675591 + + Total CPU time for RHF = 12.714 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 365.833 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 | -305.970491 | 10.865038 | 0.578172 | -299.688626 | + | 2 | -305.869189 | 11.224296 | 0.802202 | -296.865033 | + | 3 | -28.021370 | 3.151312 | 0.802220 | -25.493325 | + | 4 | -20.954420 | 1.021031 | 0.906801 | -20.028548 | + | 5 | -18.581914 | 0.692389 | 0.921417 | -17.943935 | + | 6 | -11.161904 | -0.433390 | 0.934149 | -11.566755 | + | 7 | -11.161904 | -0.433390 | 0.934149 | -11.566755 | + | 8 | 0.800452 | -0.090736 | 0.996617 | 0.710023 | + | 9 | 0.879071 | -0.059838 | 0.997760 | 0.819367 | + | 10 | 2.504761 | -0.164501 | 0.994002 | 2.341246 | + | 11 | 2.504761 | -0.164501 | 0.994002 | 2.341246 | + | 12 | 2.519591 | -0.221102 | 0.991238 | 2.300426 | + | 13 | 2.519591 | -0.221102 | 0.991238 | 2.300426 | + | 14 | 2.796855 | -0.156260 | 0.994295 | 2.641486 | + | 15 | 2.981381 | -0.198212 | 0.993015 | 2.784554 | + | 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 | + | 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 | + | 23 | 7.534578 | -0.340152 | 0.987791 | 7.198579 | + | 24 | 8.174237 | -0.485212 | 0.983409 | 7.697075 | + | 25 | 8.174237 | -0.485212 | 0.983409 | 7.697075 | + | 26 | 9.055161 | -0.371221 | 0.987504 | 8.688579 | + | 27 | 10.100943 | -0.798020 | 0.973339 | 9.324199 | + | 28 | 10.159928 | -0.276822 | 0.989624 | 9.885978 | + | 29 | 10.159928 | -0.276822 | 0.989624 | 9.885978 | + | 30 | 10.684618 | -0.410206 | 0.985079 | 10.280533 | + | 31 | 10.873940 | -0.403985 | 0.983610 | 10.476576 | + | 32 | 10.873940 | -0.403985 | 0.983610 | 10.476576 | + | 33 | 11.310548 | -1.008615 | 0.962713 | 10.339541 | + | 34 | 11.310548 | -1.008615 | 0.962713 | 10.339541 | + | 35 | 11.693619 | -0.807956 | 0.970262 | 10.909689 | + | 36 | 11.693619 | -0.807956 | 0.970262 | 10.909689 | + | 37 | 12.488446 | -0.406990 | 0.984938 | 12.087586 | + | 38 | 15.024176 | -0.911830 | 0.957465 | 14.151132 | + | 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 | + | 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 | + | 47 | 23.096323 | -0.883971 | 0.833170 | 22.359826 | + | 48 | 23.096323 | -0.883971 | 0.833170 | 22.359826 | + | 49 | 24.245098 | -1.148213 | 0.505622 | 23.664536 | + | 50 | 24.245098 | -1.148213 | 0.505622 | 23.664536 | + | 51 | 24.314670 | -1.158081 | 0.747166 | 23.449392 | + | 52 | 24.314670 | -1.158081 | 0.747166 | 23.449392 | + | 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 | + | 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 | + | 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 | + | 65 | 32.551274 | -3.002075 | 0.116802 | 32.200626 | + | 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 | + | 70 | 35.250124 | -1.286083 | 0.323412 | 34.834190 | + | 71 | 35.250124 | -1.286083 | 0.323412 | 34.834189 | + | 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 | + | 76 | 41.429163 | -1.932441 | 0.496490 | 40.469726 | + | 77 | 41.862701 | -1.336150 | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 152 | 230.938394 | -1.606640 | 0.080532 | 230.809008 | + | 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 | + | 159 | 957.819563 | -6.398271 | 0.880708 | 952.184555 | + | 160 | 1000.202274 | -9.038341 | 0.153704 | 998.813047 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -11.566755 + G0W0 LUMO energy (eV): 0.710023 + G0W0 HOMO-LUMO gap (eV): 12.276779 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.4612267758 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.4612267758 + Tr@RPA@G0W0 total energy = -77.3116421585 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.270790 | 7.368579 | + | 2 | 0.284567 | 7.743470 | + | 3 | 0.284567 | 7.743470 | + | 4 | 0.311578 | 8.478458 | + | 5 | 0.311578 | 8.478459 | + | 6 | 0.329736 | 8.972565 | + | 7 | 0.329736 | 8.972566 | + | 8 | 0.350254 | 9.530892 | + | 9 | 0.350254 | 9.530892 | + | 10 | 0.351682 | 9.569764 | + | 11 | 0.362353 | 9.860138 | + | 12 | 0.363433 | 9.889505 | + | 13 | 0.363433 | 9.889505 | + | 14 | 0.365736 | 9.952189 | + | 15 | 0.396189 | 10.780844 | + | 16 | 0.396769 | 10.796623 | + | 17 | 0.396769 | 10.796623 | + | 18 | 0.399214 | 10.863156 | + | 19 | 0.399214 | 10.863156 | + | 20 | 0.408795 | 11.123868 | + | 21 | 0.408795 | 11.123869 | + | 22 | 0.441115 | 12.003343 | + | 23 | 0.448049 | 12.192046 | + | 24 | 0.448049 | 12.192047 | + | 25 | 0.475146 | 12.929368 | + | 26 | 0.475146 | 12.929368 | + | 27 | 0.478479 | 13.020075 | + | 28 | 0.478479 | 13.020075 | + | 29 | 0.500113 | 13.608764 | + | 30 | 0.500113 | 13.608764 | + | 31 | 0.500863 | 13.629166 | + | 32 | 0.500863 | 13.629166 | + ------------------------------------------------------------- + + + -------------------------------- + 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 + 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 + + -------------------------------- + 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 + + -------------------------------- + Excitation n. 4: 8.478458 eV + -------------------------------- + 7 -> 8 = -0.630992 + 7 -> 14 = 0.137145 + 7 -> 16 = -0.277839 + + -------------------------------- + Excitation n. 5: 8.478459 eV + -------------------------------- + 6 -> 8 = -0.630992 + 6 -> 14 = 0.137145 + 6 -> 16 = -0.277839 + + -------------------------------- + Excitation n. 6: 8.972565 eV + -------------------------------- + 7 -> 9 = -0.596137 + 7 -> 15 = -0.352130 + 7 -> 20 = -0.135410 + + -------------------------------- + Excitation n. 7: 8.972566 eV + -------------------------------- + 6 -> 9 = 0.596137 + 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 + + -------------------------------- + Excitation n. 9: 9.530892 eV + -------------------------------- + 6 -> 10 = 0.293342 + 6 -> 11 = 0.395581 + 7 -> 10 = 0.395582 + 7 -> 11 = -0.293342 + + -------------------------------- + Excitation n. 10: 9.569764 eV + -------------------------------- + 6 -> 11 = 0.491839 + 7 -> 10 = -0.491838 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 12.276779 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 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 + 5 8.478459 8.457168 -0.021291 1.002577 + 6 8.972565 8.952403 -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 + 10 9.569764 9.536498 -0.033266 1.004133 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | 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 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 7.215660 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 + + -------------------------------- + Excitation n. 2: 7.701261 eV + -------------------------------- + 6 -> 12 = -0.313158 + 6 -> 18 = 0.376428 + 7 -> 13 = -0.313158 + 7 -> 17 = -0.376428 + + -------------------------------- + Excitation n. 3: 7.701261 eV + -------------------------------- + 6 -> 13 = -0.313158 + 6 -> 17 = -0.376428 + 7 -> 12 = 0.313158 + 7 -> 18 = -0.376428 + + -------------------------------- + Excitation n. 4: 8.164741 eV + -------------------------------- + 6 -> 12 = -0.338192 + 6 -> 18 = 0.367135 + 7 -> 13 = 0.338192 + 7 -> 17 = 0.367135 + + -------------------------------- + Excitation n. 5: 8.400108 eV + -------------------------------- + 7 -> 8 = 0.617345 + 7 -> 14 = -0.161125 + 7 -> 16 = 0.288303 + 7 -> 26 = -0.075544 + + -------------------------------- + Excitation n. 6: 8.400108 eV + -------------------------------- + 6 -> 8 = -0.617345 + 6 -> 14 = 0.161125 + 6 -> 16 = -0.288303 + 6 -> 26 = 0.075544 + + -------------------------------- + Excitation n. 7: 8.926370 eV + -------------------------------- + 7 -> 9 = 0.589453 + 7 -> 15 = 0.359494 + 7 -> 20 = 0.145586 + + -------------------------------- + Excitation n. 8: 8.926370 eV + -------------------------------- + 6 -> 9 = -0.589453 + 6 -> 15 = -0.359494 + 6 -> 20 = -0.145586 + + -------------------------------- + Excitation n. 9: 9.407991 eV + -------------------------------- + 6 -> 10 = -0.491038 + 6 -> 35 = 0.072900 + 7 -> 11 = -0.491038 + 7 -> 36 = 0.072901 + + -------------------------------- + Excitation n. 10: 9.569566 eV + -------------------------------- + 6 -> 11 = -0.492985 + 7 -> 10 = -0.492986 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 12.276779 eV + --------------------------------------------------------------------------------------------------- + # 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 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + 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 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 1417.919 seconds + + Total CPU time for QuAcK = 1836.156 seconds + diff --git a/Data/C2H4_aVTZ.out b/Data/C2H4_aVTZ.out new file mode 100644 index 0000000..e8c647c --- /dev/null +++ b/Data/C2H4_aVTZ.out @@ -0,0 +1,10267 @@ + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 6 + ---------------------- + + ---------------------- +Number of spin-up electron 8 +Number of spin-down electron 8 + Total number of electron 16 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 6.0000000000 + Atom coordinates: 0.0000000000 1.2602658300 0.0000000000 + Atom n. 2 + Z = 6.0000000000 + Atom coordinates: 0.0000000000 -1.2602658300 0.0000000000 + Atom n. 3 + Z = 1.0000000000 + Atom coordinates: 0.0000000000 2.3234597600 1.7428767200 + Atom n. 4 + Z = 1.0000000000 + Atom coordinates: 0.0000000000 -2.3234597600 1.7428767200 + Atom n. 5 + Z = 1.0000000000 + Atom coordinates: 0.0000000000 2.3234597600 -1.7428767200 + Atom n. 6 + Z = 1.0000000000 + Atom coordinates: 0.0000000000 -2.3234597600 -1.7428767200 + + ------------------ + Nuclear repulsion energy = 33.4093139458 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 14 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 8236.0000000000 0.0005310000 + 1235.0000000000 0.0041080000 + 280.8000000000 0.0210870000 + 79.2700000000 0.0818530000 + 25.5900000000 0.2348170000 + 8.9970000000 0.4344010000 + 3.3190000000 0.3461290000 + 0.3643000000 -0.0089830000 + s-type shell with K = 8 + Exponents Contraction + 8236.0000000000 -0.0001130000 + 1235.0000000000 -0.0008780000 + 280.8000000000 -0.0045400000 + 79.2700000000 -0.0181330000 + 25.5900000000 -0.0557600000 + 8.9970000000 -0.1268950000 + 3.3190000000 -0.1703520000 + 0.3643000000 0.5986840000 + s-type shell with K = 1 + Exponents Contraction + 0.9059000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1285000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0440200000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 18.7100000000 0.0140310000 + 4.1330000000 0.0868660000 + 1.2000000000 0.2902160000 + p-type shell with K = 1 + Exponents Contraction + 0.3827000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1209000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0356900000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0970000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3180000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1000000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.7610000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.2680000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 14 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 8236.0000000000 0.0005310000 + 1235.0000000000 0.0041080000 + 280.8000000000 0.0210870000 + 79.2700000000 0.0818530000 + 25.5900000000 0.2348170000 + 8.9970000000 0.4344010000 + 3.3190000000 0.3461290000 + 0.3643000000 -0.0089830000 + s-type shell with K = 8 + Exponents Contraction + 8236.0000000000 -0.0001130000 + 1235.0000000000 -0.0008780000 + 280.8000000000 -0.0045400000 + 79.2700000000 -0.0181330000 + 25.5900000000 -0.0557600000 + 8.9970000000 -0.1268950000 + 3.3190000000 -0.1703520000 + 0.3643000000 0.5986840000 + s-type shell with K = 1 + Exponents Contraction + 0.9059000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1285000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0440200000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 18.7100000000 0.0140310000 + 4.1330000000 0.0868660000 + 1.2000000000 0.2902160000 + p-type shell with K = 1 + Exponents Contraction + 0.3827000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1209000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0356900000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0970000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3180000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1000000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.7610000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.2680000000 1.0000000000 + ------------------ + Atom n. 3 + 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. 4 + 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. 5 + 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. 6 + 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 + ------------------ + Number of shells 64 + ------------------ + + ------------------ + Number of basis functions 210 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 6 C 0.000000 0.666904 0.000000 + 2 6 C 0.000000 -0.666904 0.000000 + 3 1 H 0.000000 1.229522 0.922291 + 4 1 H 0.000000 -1.229522 0.922291 + 5 1 H 0.000000 1.229522 -0.922291 + 6 1 H 0.000000 -1.229522 -0.922291 +----------------------------------------------------------------------- + + +Nuclear repulsion : +33.4093115264 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-5 S 0.0000 1.2603 0.0000 8.23600000e+03 5.31000000e-04 + 1.23500000e+03 4.10800000e-03 + 2.80800000e+02 2.10870000e-02 + 7.92700000e+01 8.18530000e-02 + 2.55900000e+01 2.34817000e-01 + 8.99700000e+00 4.34401000e-01 + 3.31900000e+00 3.46129000e-01 + 3.64300000e-01 -8.98300000e-03 + + 8.23600000e+03 -1.13000000e-04 + 1.23500000e+03 -8.78000000e-04 + 2.80800000e+02 -4.54000000e-03 + 7.92700000e+01 -1.81330000e-02 + 2.55900000e+01 -5.57600000e-02 + 8.99700000e+00 -1.26895000e-01 + 3.31900000e+00 -1.70352000e-01 + 3.64300000e-01 5.98684000e-01 + + 9.05900000e-01 1.00000000e+00 + + 1.28500000e-01 1.00000000e+00 + + 4.40200000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 6-17 P 0.0000 1.2603 0.0000 1.87100000e+01 1.40310000e-02 + 4.13300000e+00 8.68660000e-02 + 1.20000000e+00 2.90216000e-01 + + 3.82700000e-01 1.00000000e+00 + + 1.20900000e-01 1.00000000e+00 + + 3.56900000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 18-35 D 0.0000 1.2603 0.0000 1.09700000e+00 1.00000000e+00 + + 3.18000000e-01 1.00000000e+00 + + 1.00000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 36-55 F 0.0000 1.2603 0.0000 7.61000000e-01 1.00000000e+00 + + 2.68000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 56-60 S 0.0000 -1.2603 0.0000 8.23600000e+03 5.31000000e-04 + 1.23500000e+03 4.10800000e-03 + 2.80800000e+02 2.10870000e-02 + 7.92700000e+01 8.18530000e-02 + 2.55900000e+01 2.34817000e-01 + 8.99700000e+00 4.34401000e-01 + 3.31900000e+00 3.46129000e-01 + 3.64300000e-01 -8.98300000e-03 + + 8.23600000e+03 -1.13000000e-04 + 1.23500000e+03 -8.78000000e-04 + 2.80800000e+02 -4.54000000e-03 + 7.92700000e+01 -1.81330000e-02 + 2.55900000e+01 -5.57600000e-02 + 8.99700000e+00 -1.26895000e-01 + 3.31900000e+00 -1.70352000e-01 + 3.64300000e-01 5.98684000e-01 + + 9.05900000e-01 1.00000000e+00 + + 1.28500000e-01 1.00000000e+00 + + 4.40200000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 61-72 P 0.0000 -1.2603 0.0000 1.87100000e+01 1.40310000e-02 + 4.13300000e+00 8.68660000e-02 + 1.20000000e+00 2.90216000e-01 + + 3.82700000e-01 1.00000000e+00 + + 1.20900000e-01 1.00000000e+00 + + 3.56900000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 73-90 D 0.0000 -1.2603 0.0000 1.09700000e+00 1.00000000e+00 + + 3.18000000e-01 1.00000000e+00 + + 1.00000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 91-110F 0.0000 -1.2603 0.0000 7.61000000e-01 1.00000000e+00 + + 2.68000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +111-114S 0.0000 2.3235 1.7429 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 + + +----------------------------------------------------------------------- +115-123P 0.0000 2.3235 1.7429 1.40700000e+00 1.00000000e+00 + + 3.88000000e-01 1.00000000e+00 + + 1.02000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +124-135D 0.0000 2.3235 1.7429 1.05700000e+00 1.00000000e+00 + + 2.47000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +136-139S 0.0000 -2.3235 1.7429 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 + + +----------------------------------------------------------------------- +140-148P 0.0000 -2.3235 1.7429 1.40700000e+00 1.00000000e+00 + + 3.88000000e-01 1.00000000e+00 + + 1.02000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +149-160D 0.0000 -2.3235 1.7429 1.05700000e+00 1.00000000e+00 + + 2.47000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +161-164S 0.0000 2.3235 -1.7429 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 + + +----------------------------------------------------------------------- +165-173P 0.0000 2.3235 -1.7429 1.40700000e+00 1.00000000e+00 + + 3.88000000e-01 1.00000000e+00 + + 1.02000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +174-185D 0.0000 2.3235 -1.7429 1.05700000e+00 1.00000000e+00 + + 2.47000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +186-189S 0.0000 -2.3235 -1.7429 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 + + +----------------------------------------------------------------------- +190-198P 0.0000 -2.3235 -1.7429 1.40700000e+00 1.00000000e+00 + + 3.88000000e-01 1.00000000e+00 + + 1.02000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +199-210D 0.0000 -2.3235 -1.7429 1.05700000e+00 1.00000000e+00 + + 2.47000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + +2068 significant shell pairs computed in 0.675004 seconds +1 +2 +3 +4 +5 +8 +11 +14 +17 +23 +29 +35 +45 +55 +56 +57 +58 +59 +60 +63 +66 +69 +72 +78 +84 +90 +100 +110 +111 +112 +113 +114 +117 +120 +123 +129 +135 +136 +137 +138 +139 +142 +145 +148 +154 +160 +161 +162 +163 +164 +167 +170 +173 +179 +185 +186 +187 +188 +189 +192 +195 +198 +204 +Computed ERIs in 250.365228 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 183.910 seconds + + Eigenvalue 1 is very small in Lowdin orthogonalization = 5.5914551993681974E-007 + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 1 | -40.0149609868 | 1.403420 | 0.022684 | + | 2 | -91.6003285666 | 1.057351 | 0.135858 | + | 3 | -76.1519441155 | 0.565039 | 0.102219 | + | 4 | -76.4775939244 | 0.574981 | 0.097685 | + | 5 | -80.3400966808 | 0.585098 | 0.229475 | + | 6 | -79.8772854604 | 0.254202 | 0.360136 | + | 7 | -78.5798965257 | 0.051871 | 0.408701 | + | 8 | -78.0588700063 | 0.005537 | 0.408353 | + | 9 | -78.0616080780 | 0.001064 | 0.408327 | + | 10 | -78.0660011291 | 0.000247 | 0.408512 | + | 11 | -78.0651609371 | 0.000038 | 0.408529 | + | 12 | -78.0651373963 | 0.000008 | 0.408535 | + | 13 | -78.0651137378 | 0.000001 | 0.408534 | + | 14 | -78.0651191663 | 0.000000 | 0.408534 | + | 15 | -78.0651187317 | 0.000000 | 0.408534 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -170.1356290251 + Kinetic energy = 77.9495188591 + 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1.35666260 + 90 1.38253764 + 91 1.39453802 + 92 1.40543598 + 93 1.44140307 + 94 1.47038650 + 95 1.47089898 + 96 1.48213557 + 97 1.49458364 + 98 1.50557742 + 99 1.54475460 + 100 1.56554603 + 101 1.60914106 + 102 1.66936530 + 103 1.72366515 + 104 1.72908855 + 105 1.73902582 + 106 1.78499813 + 107 1.82062553 + 108 1.90846046 + 109 1.94331223 + 110 1.95407579 + 111 1.96502718 + 112 1.97315845 + 113 1.99414408 + 114 2.04039415 + 115 2.07516117 + 116 2.11987437 + 117 2.14747023 + 118 2.15727690 + 119 2.17746976 + 120 2.24814079 + 121 2.29632427 + 122 2.32093076 + 123 2.36445064 + 124 2.37705312 + 125 2.40953401 + 126 2.46494367 + 127 2.60399845 + 128 2.66396836 + 129 2.87514578 + 130 3.20020091 + 131 3.25826552 + 132 3.28962236 + 133 3.40085011 + 134 3.40441827 + 135 3.40672184 + 136 3.42560406 + 137 3.45068898 + 138 3.45785342 + 139 3.49388662 + 140 3.51981202 + 141 3.62131925 + 142 3.67149451 + 143 3.68484995 + 144 3.69965163 + 145 3.74250626 + 146 3.75122379 + 147 3.75893210 + 148 3.80239437 + 149 3.87407588 + 150 3.90991463 + 151 3.93152794 + 152 3.98096139 + 153 4.00425465 + 154 4.01817596 + 155 4.09124813 + 156 4.13759188 + 157 4.14622242 + 158 4.15972325 + 159 4.21825144 + 160 4.22372937 + 161 4.29544975 + 162 4.33752897 + 163 4.38482614 + 164 4.38643057 + 165 4.39211561 + 166 4.51164665 + 167 4.69698223 + 168 4.70647386 + 169 4.74495702 + 170 4.81218241 + 171 4.83296271 + 172 4.93930469 + 173 4.96040656 + 174 4.97780765 + 175 4.99135422 + 176 5.04464898 + 177 5.09170129 + 178 5.13273766 + 179 5.21101778 + 180 5.24949396 + 181 5.27145403 + 182 5.33033101 + 183 5.34880301 + 184 5.47057491 + 185 5.49806541 + 186 5.58433840 + 187 5.65054402 + 188 5.65522327 + 189 5.79080888 + 190 5.81102339 + 191 6.04798215 + 192 6.13573184 + 193 6.39721731 + 194 6.76555817 + 195 6.92700362 + 196 6.97434007 + 197 7.08214046 + 198 7.27176636 + 199 7.63960504 + 200 7.89762551 + 201 8.03581318 + 202 8.72122084 + 203 8.72946065 + 204 9.11949334 + 205 9.98039741 + 206 10.42477893 + 207 10.94750802 + 208 11.02294374 + 209 29.09181634 + 210 34.78089135 + + Total CPU time for RHF = 39.586 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 2229.977 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 | -305.607243 | 11.175438 | 0.818333 | -296.462010 | + | 2 | -305.560635 | 10.899090 | 0.536625 | -299.711913 | + | 3 | -28.144510 | 3.093400 | 0.730589 | -25.884507 | + | 4 | -21.603119 | 1.354820 | 0.894253 | -20.391568 | + | 5 | -17.544300 | 0.640589 | 0.916612 | -16.957128 | + | 6 | -15.997959 | 0.537709 | 0.925816 | -15.500139 | + | 7 | -13.846111 | 0.141683 | 0.935103 | -13.713622 | + | 8 | -10.256804 | -0.515769 | 0.936153 | -10.739642 | + | 9 | 0.859983 | -0.114285 | 0.995823 | 0.746175 | + | 10 | 1.092595 | -0.078062 | 0.997098 | 1.014759 | + | 11 | 1.140064 | -0.070338 | 0.997488 | 1.069902 | + | 12 | 1.621518 | -0.037890 | 0.998562 | 1.583682 | + | 13 | 2.493290 | -0.366706 | 0.985795 | 2.131793 | + | 14 | 2.512720 | -0.196219 | 0.992686 | 2.317936 | + | 15 | 2.806896 | -0.137293 | 0.995212 | 2.670260 | + | 16 | 3.220921 | -0.142028 | 0.994987 | 3.079604 | + | 17 | 3.713251 | -0.277529 | 0.990300 | 3.438414 | + | 18 | 3.897635 | -0.244328 | 0.991834 | 3.655302 | + | 19 | 4.629767 | -0.208731 | 0.992602 | 4.422580 | + | 20 | 4.634891 | -0.188192 | 0.993171 | 4.447985 | + | 21 | 4.731190 | -1.080241 | 0.961453 | 3.692589 | + | 22 | 5.083522 | -0.462253 | 0.984602 | 4.628386 | + | 23 | 6.526377 | -0.492837 | 0.983621 | 6.041612 | + | 24 | 6.535789 | -0.489198 | 0.984147 | 6.054347 | + | 25 | 6.881304 | -0.378236 | 0.986561 | 6.508151 | + | 26 | 7.955734 | -0.331465 | 0.987756 | 7.628327 | + | 27 | 8.053751 | -0.518223 | 0.983173 | 7.544248 | + | 28 | 8.509870 | -0.472935 | 0.984555 | 8.044239 | + | 29 | 8.554824 | -0.475505 | 0.983767 | 8.087038 | + | 30 | 9.004074 | -0.343284 | 0.988597 | 8.664705 | + | 31 | 9.502572 | -0.426348 | 0.985725 | 9.082310 | + | 32 | 9.511198 | -0.336410 | 0.988074 | 9.178800 | + | 33 | 9.866764 | -0.228980 | 0.991471 | 9.639737 | + | 34 | 10.361145 | -0.541603 | 0.982266 | 9.829147 | + | 35 | 10.587902 | -0.867482 | 0.968666 | 9.747602 | + | 36 | 10.920142 | -0.596853 | 0.975174 | 10.338107 | + | 37 | 10.961568 | -0.532890 | 0.979299 | 10.439709 | + | 38 | 10.967774 | -0.581936 | 0.980214 | 10.397352 | + | 39 | 11.631174 | -0.482167 | 0.982243 | 11.157569 | + | 40 | 11.816081 | -0.734719 | 0.976157 | 11.098879 | + | 41 | 12.159824 | -1.051436 | 0.969239 | 11.140731 | + | 42 | 12.202226 | -0.370065 | 0.984626 | 11.837850 | + | 43 | 12.295435 | -0.522049 | 0.982118 | 11.782722 | + | 44 | 12.474771 | -0.599122 | 0.978692 | 11.888414 | + | 45 | 12.672390 | -0.870174 | 0.963352 | 11.834106 | + | 46 | 13.963664 | -0.580573 | 0.977987 | 13.395872 | + | 47 | 14.303287 | -0.490554 | 0.965544 | 13.829635 | + | 48 | 16.176621 | -0.705766 | 0.967363 | 15.493890 | + | 49 | 16.236964 | -1.379604 | 0.948526 | 14.928375 | + | 50 | 17.021958 | -0.855608 | 0.915971 | 16.238246 | + | 51 | 17.150798 | -0.526610 | 0.946009 | 16.652620 | + | 52 | 17.213743 | -1.066156 | 0.824441 | 16.334761 | + | 53 | 18.475489 | -0.559207 | 0.951709 | 17.943287 | + | 54 | 18.931867 | -0.646281 | 0.948109 | 18.319123 | + | 55 | 19.024737 | -0.891918 | 0.950146 | 18.177284 | + | 56 | 19.792487 | -0.998324 | 0.866364 | 18.927576 | + | 57 | 19.897991 | -1.463014 | 0.842049 | 18.666062 | + | 58 | 20.817424 | -0.890077 | 0.585591 | 20.296203 | + | 59 | 22.791977 | -0.905099 | 0.851582 | 22.021211 | + | 60 | 23.457797 | -1.332943 | 0.715979 | 22.503438 | + | 61 | 23.606660 | -1.216821 | 0.712708 | 22.739423 | + | 62 | 23.731393 | -1.192010 | 0.651494 | 22.954806 | + | 63 | 24.031052 | -1.126886 | 0.850735 | 23.072370 | + | 64 | 24.285671 | -0.836513 | 0.838029 | 23.584649 | + | 65 | 24.507429 | -1.486219 | 0.706910 | 23.456806 | + | 66 | 24.612557 | -1.612861 | 0.639547 | 23.581057 | + | 67 | 24.614234 | -1.397248 | 0.633480 | 23.729106 | + | 68 | 26.035146 | -1.426821 | 0.629883 | 25.136415 | + | 69 | 26.097564 | -1.574623 | 0.483489 | 25.336251 | + | 70 | 27.016445 | -2.242484 | 0.641417 | 25.578077 | + | 71 | 27.112665 | -1.498315 | 0.596274 | 26.219258 | + | 72 | 27.425876 | -1.294380 | 0.692270 | 26.529816 | + | 73 | 27.461108 | -1.124727 | 0.563285 | 26.827566 | + | 74 | 27.632698 | -0.817591 | 0.788827 | 26.987760 | + | 75 | 29.394224 | -0.870962 | 0.613315 | 28.860050 | + | 76 | 29.557580 | -1.355337 | 0.384849 | 29.035980 | + | 77 | 29.698841 | -1.300369 | 0.522851 | 29.018942 | + | 78 | 30.409667 | -0.943413 | 0.521786 | 29.917408 | + | 79 | 30.755242 | -1.229250 | 0.600238 | 30.017399 | + | 80 | 30.799378 | -1.676551 | 0.457561 | 30.032253 | + | 81 | 31.338844 | -1.238761 | 0.453159 | 30.777488 | + | 82 | 31.628697 | -1.267654 | 0.562232 | 30.915982 | + | 83 | 33.176167 | -2.181934 | 0.434059 | 32.229079 | + | 84 | 34.245606 | -1.872892 | 0.349129 | 33.591726 | + | 85 | 34.617744 | -2.012964 | 0.397710 | 33.817168 | + | 86 | 35.274195 | -2.006684 | 0.287284 | 34.697706 | + | 87 | 36.341638 | -1.542406 | 0.286399 | 35.899895 | + | 88 | 36.649079 | -1.697003 | 0.389046 | 35.988868 | + | 89 | 36.916670 | -1.471801 | 0.442535 | 36.265347 | + | 90 | 37.620765 | -1.155377 | 0.502069 | 37.040686 | + | 91 | 37.947312 | -1.272533 | 0.367514 | 37.479639 | + | 92 | 38.243861 | -1.707220 | 0.317026 | 37.702628 | + | 93 | 39.222575 | -2.134963 | 0.365050 | 38.443207 | + | 94 | 40.011255 | -1.826921 | 0.395066 | 39.289500 | + | 95 | 40.025200 | -2.261929 | 0.368150 | 39.192471 | + | 96 | 40.330963 | -1.870270 | 0.315620 | 39.740669 | + | 97 | 40.669692 | -2.393078 | 0.358865 | 39.810900 | + | 98 | 40.968848 | -1.656259 | 0.344210 | 40.398746 | + | 99 | 42.034914 | -1.753121 | 0.358471 | 41.406470 | + | 100 | 42.600677 | -1.380178 | 0.284892 | 42.207476 | + | 101 | 43.786958 | -1.628496 | 0.381358 | 43.165919 | + | 102 | 45.425744 | -1.923075 | 0.330958 | 44.789286 | + | 103 | 46.903318 | -1.553882 | 0.281143 | 46.466455 | + | 104 | 47.050896 | -1.052332 | 0.218024 | 46.821462 | + | 105 | 47.321303 | -1.763607 | 0.268838 | 46.847178 | + | 106 | 48.572273 | -2.468381 | 0.219040 | 48.031600 | + | 107 | 49.541744 | -2.723806 | 0.175932 | 49.062539 | + | 108 | 51.931854 | -2.541252 | 0.219675 | 51.373604 | + | 109 | 52.880219 | -2.203232 | 0.139066 | 52.573824 | + | 110 | 53.173111 | -1.933646 | 0.115245 | 52.950268 | + | 111 | 53.471113 | -2.408036 | 0.151719 | 53.105769 | + | 112 | 53.692376 | -2.438676 | 0.202655 | 53.198166 | + | 113 | 54.263424 | -2.357723 | 0.131191 | 53.954112 | + | 114 | 55.521953 | -1.499153 | 0.253751 | 55.141542 | + | 115 | 56.468012 | -1.628734 | 0.130530 | 56.255412 | + | 116 | 57.684720 | -2.645626 | 0.144814 | 57.301596 | + | 117 | 58.435641 | -1.727342 | 0.174592 | 58.134061 | + | 118 | 58.702494 | -2.154665 | 0.166070 | 58.344670 | + | 119 | 59.251970 | -2.534732 | 0.122898 | 58.940458 | + | 120 | 61.175027 | -1.203992 | 0.188754 | 60.947769 | + | 121 | 62.486166 | -1.354321 | 0.206161 | 62.206958 | + | 122 | 63.155743 | -2.163974 | 0.156849 | 62.816326 | + | 123 | 64.339979 | -2.109277 | 0.120144 | 64.086562 | + | 124 | 64.682910 | -2.354793 | 0.144152 | 64.343462 | + | 125 | 65.566760 | -3.181872 | 0.093386 | 65.269616 | + | 126 | 67.074534 | -2.823286 | 0.118980 | 66.738618 | + | 127 | 70.858407 | -2.930407 | 0.166622 | 70.370138 | + | 128 | 72.490271 | -2.708767 | 0.103386 | 72.210222 | + | 129 | 78.236702 | -3.799873 | 0.077761 | 77.941221 | + | 130 | 87.081902 | -2.508122 | 0.063953 | 86.921499 | + | 131 | 88.661921 | -2.774224 | 0.109116 | 88.359209 | + | 132 | 89.515184 | -1.290267 | 0.070559 | 89.424144 | + | 133 | 92.541845 | -4.698780 | 0.068569 | 92.219655 | + | 134 | 92.638940 | -3.293256 | 0.114889 | 92.260580 | + | 135 | 92.701623 | -1.094616 | 0.114144 | 92.576679 | + | 136 | 93.215434 | -1.620266 | 0.077364 | 93.090084 | + | 137 | 93.898030 | -2.365316 | 0.064082 | 93.746456 | + | 138 | 94.092984 | -2.097211 | 0.164360 | 93.748287 | + | 139 | 95.073498 | -2.038270 | 0.117311 | 94.834385 | + | 140 | 95.778964 | -2.663809 | 0.092390 | 95.532855 | + | 141 | 98.541116 | -2.463039 | 0.123073 | 98.237982 | + | 142 | 99.906454 | -2.563504 | 0.081897 | 99.696511 | + | 143 | 100.269874 | -2.961606 | 0.113730 | 99.933049 | + | 144 | 100.672649 | -2.647900 | 0.071956 | 100.482117 | + | 145 | 101.838783 | -1.925086 | 0.089379 | 101.666720 | + | 146 | 102.075999 | -2.414145 | 0.129946 | 101.762289 | + | 147 | 102.285752 | -2.358676 | 0.089152 | 102.075471 | + | 148 | 103.468421 | -1.693569 | 0.095001 | 103.307531 | + | 149 | 105.418974 | -1.229537 | 0.126823 | 105.263041 | + | 150 | 106.394196 | -2.384445 | 0.081617 | 106.199584 | + | 151 | 106.982324 | -2.038902 | 0.080573 | 106.818044 | + | 152 | 108.327477 | -1.990381 | 0.201210 | 107.926992 | + | 153 | 108.961319 | -3.805384 | 0.087714 | 108.627535 | + | 154 | 109.340137 | -2.323121 | 0.149070 | 108.993830 | + | 155 | 111.328532 | 0.724557 | 0.041508 | 111.358607 | + | 156 | 112.589610 | -2.072784 | 0.106630 | 112.368589 | + | 157 | 112.824459 | -2.102002 | 0.101816 | 112.610442 | + | 158 | 113.191835 | -2.317645 | 0.078970 | 113.008812 | + | 159 | 114.784468 | -1.799240 | 0.066808 | 114.664265 | + | 160 | 114.933530 | -2.223633 | 0.165875 | 114.564685 | + | 161 | 116.885141 | -2.021158 | 0.090681 | 116.701861 | + | 162 | 118.030175 | -0.859047 | 0.079073 | 117.962247 | + | 163 | 119.317197 | -1.601269 | 0.104195 | 119.150352 | + | 164 | 119.360856 | -3.099152 | 0.144223 | 118.913886 | + | 165 | 119.515553 | -1.818272 | 0.139368 | 119.262144 | + | 166 | 122.768159 | -2.656135 | 0.145987 | 122.380397 | + | 167 | 127.811397 | -2.010039 | 0.221439 | 127.366295 | + | 168 | 128.069677 | -1.045257 | 0.080762 | 127.985260 | + | 169 | 129.116857 | -2.778631 | 0.072023 | 128.916731 | + | 170 | 130.946153 | -1.888814 | 0.263739 | 130.448000 | + | 171 | 131.511614 | -3.269277 | 0.083293 | 131.239306 | + | 172 | 134.405327 | -2.734599 | 0.282994 | 133.631451 | + | 173 | 134.979538 | -2.836791 | 0.077209 | 134.760513 | + | 174 | 135.453046 | -0.305170 | 0.069266 | 135.431908 | + | 175 | 135.821666 | -3.776746 | 0.074771 | 135.539274 | + | 176 | 137.271891 | -2.474083 | 0.087136 | 137.056309 | + | 177 | 138.552249 | -2.849000 | 0.131078 | 138.178807 | + | 178 | 139.668906 | -3.318846 | 0.125896 | 139.251076 | + | 179 | 141.799016 | -2.350880 | 0.209837 | 141.305715 | + | 180 | 142.846007 | -1.727676 | 0.141214 | 142.602034 | + | 181 | 143.443570 | -0.557793 | 0.068696 | 143.405252 | + | 182 | 145.045695 | -2.591963 | 0.160414 | 144.629907 | + | 183 | 145.548343 | 0.004886 | 0.047304 | 145.548575 | + | 184 | 148.861926 | -2.457142 | 0.078783 | 148.668344 | + | 185 | 149.609980 | -4.271172 | 0.049462 | 149.398720 | + | 186 | 151.957588 | -2.949146 | 0.057131 | 151.789099 | + | 187 | 153.759135 | -2.462358 | 0.099264 | 153.514712 | + | 188 | 153.886463 | -1.645746 | 0.048915 | 153.805962 | + | 189 | 157.575936 | -3.467539 | 0.112425 | 157.186096 | + | 190 | 158.126001 | -2.325879 | 0.090012 | 157.916643 | + | 191 | 164.573977 | -2.702064 | 0.066716 | 164.393707 | + | 192 | 166.961768 | -1.980428 | 0.106933 | 166.749995 | + | 193 | 174.077150 | -0.810402 | 0.142623 | 173.961568 | + | 194 | 184.100215 | -0.103392 | 0.056520 | 184.094371 | + | 195 | 188.493369 | 0.162422 | 0.049007 | 188.501329 | + | 196 | 189.781460 | -1.160767 | 0.065951 | 189.704906 | + | 197 | 192.714858 | -0.182980 | 0.111549 | 192.694447 | + | 198 | 197.874842 | -4.240526 | 0.062563 | 197.609540 | + | 199 | 207.884242 | -1.337870 | 0.290041 | 207.496204 | + | 200 | 214.905336 | 0.204471 | 0.140155 | 214.933994 | + | 201 | 218.665614 | -1.817658 | 0.114860 | 218.456838 | + | 202 | 237.316507 | -0.491354 | 0.073837 | 237.280227 | + | 203 | 237.540724 | -0.171015 | 0.161439 | 237.513115 | + | 204 | 248.154054 | -2.608892 | 0.107362 | 247.873957 | + | 205 | 271.580447 | -2.443749 | 0.268032 | 270.925443 | + | 206 | 283.672684 | -2.741029 | 0.242044 | 283.009234 | + | 207 | 297.896867 | -5.406391 | 0.157860 | 297.043416 | + | 208 | 299.949577 | -6.993984 | 0.124613 | 299.078038 | + | 209 | 791.628645 | -7.121138 | 0.500401 | 788.065219 | + | 210 | 946.436261 | -2.716417 | 0.646006 | 944.681438 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -10.739642 + G0W0 LUMO energy (eV): 0.746175 + G0W0 HOMO-LUMO gap (eV): 11.485816 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.5218136635 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.5218136635 + Tr@RPA@G0W0 total energy = -78.5869323952 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.280930 | 7.644483 | + | 2 | 0.300609 | 8.179990 | + | 3 | 0.304692 | 8.291090 | + | 4 | 0.306990 | 8.353622 | + | 5 | 0.329853 | 8.975750 | + | 6 | 0.344897 | 9.385128 | + | 7 | 0.346093 | 9.417675 | + | 8 | 0.349523 | 9.511016 | + | 9 | 0.371644 | 10.112938 | + | 10 | 0.376579 | 10.247241 | + | 11 | 0.379544 | 10.327922 | + | 12 | 0.384568 | 10.464625 | + | 13 | 0.385574 | 10.492017 | + | 14 | 0.386625 | 10.520594 | + | 15 | 0.400896 | 10.908930 | + | 16 | 0.411499 | 11.197470 | + | 17 | 0.414386 | 11.276025 | + | 18 | 0.415100 | 11.295434 | + | 19 | 0.420279 | 11.436381 | + | 20 | 0.421891 | 11.480250 | + | 21 | 0.423479 | 11.523458 | + | 22 | 0.434138 | 11.813498 | + | 23 | 0.450033 | 12.246014 | + | 24 | 0.453408 | 12.337861 | + | 25 | 0.456953 | 12.434336 | + | 26 | 0.462976 | 12.598209 | + | 27 | 0.463625 | 12.615885 | + | 28 | 0.469721 | 12.781751 | + | 29 | 0.477933 | 13.005220 | + | 30 | 0.478106 | 13.009923 | + | 31 | 0.482614 | 13.132604 | + | 32 | 0.485713 | 13.216927 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 7.644483 eV + -------------------------------- + 8 -> 9 = -0.637323 + 8 -> 15 = -0.093058 + 8 -> 17 = 0.261933 + 8 -> 22 = -0.112198 + + -------------------------------- + Excitation n. 2: 8.179990 eV + -------------------------------- + 8 -> 13 = -0.605755 + 8 -> 21 = 0.361596 + + -------------------------------- + Excitation n. 3: 8.291090 eV + -------------------------------- + 8 -> 11 = 0.631439 + 8 -> 18 = -0.298109 + 8 -> 24 = 0.074265 + + -------------------------------- + Excitation n. 4: 8.353622 eV + -------------------------------- + 8 -> 10 = -0.641579 + 8 -> 16 = -0.235826 + 8 -> 19 = 0.163510 + + -------------------------------- + Excitation n. 5: 8.975750 eV + -------------------------------- + 8 -> 14 = 0.699646 + + -------------------------------- + Excitation n. 6: 9.385128 eV + -------------------------------- + 8 -> 12 = 0.668168 + 8 -> 20 = -0.224793 + + -------------------------------- + Excitation n. 7: 9.417675 eV + -------------------------------- + 8 -> 9 = -0.156487 + 8 -> 15 = 0.643901 + 8 -> 22 = 0.170973 + 8 -> 27 = -0.159824 + + -------------------------------- + Excitation n. 8: 9.511016 eV + -------------------------------- + 7 -> 13 = -0.480743 + 7 -> 21 = 0.507415 + 7 -> 35 = -0.080537 + + -------------------------------- + Excitation n. 9: 10.112938 eV + -------------------------------- + 8 -> 13 = 0.362751 + 8 -> 21 = 0.594406 + 8 -> 35 = -0.074862 + + -------------------------------- + Excitation n. 10: 10.247241 eV + -------------------------------- + 8 -> 15 = 0.102102 + 8 -> 17 = -0.367344 + 8 -> 22 = -0.576279 + 8 -> 31 = -0.094923 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 11.485816 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 7.644483 7.616053 -0.028429 1.003543 + 2 8.179990 8.025200 -0.154790 1.021847 + 3 8.291090 8.261620 -0.029470 1.003357 + 4 8.353622 8.340359 -0.013263 1.001482 + 5 8.975750 8.945370 -0.030380 1.004244 + 6 9.385128 9.378470 -0.006658 1.000690 + 7 9.417675 9.395992 -0.021683 1.002293 + 8 9.511016 9.276628 -0.234388 1.021318 + 9 10.112938 10.032171 -0.080767 1.010714 + 10 10.247241 10.204767 -0.042474 1.005092 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | 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 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 6.537824 eV + -------------------------------- + 8 -> 13 = -0.492250 + 8 -> 21 = 0.502894 + 8 -> 35 = -0.071137 + + -------------------------------- + Excitation n. 2: 7.614426 eV + -------------------------------- + 8 -> 9 = 0.633836 + 8 -> 15 = 0.100269 + 8 -> 17 = -0.277981 + 8 -> 22 = 0.076512 + + -------------------------------- + Excitation n. 3: 8.337225 eV + -------------------------------- + 8 -> 10 = 0.641149 + 8 -> 16 = 0.238737 + 8 -> 19 = -0.161244 + + -------------------------------- + Excitation n. 4: 8.360535 eV + -------------------------------- + 8 -> 11 = -0.644182 + 8 -> 18 = 0.279315 + + -------------------------------- + Excitation n. 5: 8.762931 eV + -------------------------------- + 8 -> 14 = 0.698153 + 8 -> 29 = -0.087688 + + -------------------------------- + Excitation n. 6: 9.392899 eV + -------------------------------- + 8 -> 12 = 0.671375 + 8 -> 20 = -0.217161 + + -------------------------------- + Excitation n. 7: 9.412477 eV + -------------------------------- + 8 -> 9 = -0.168629 + 8 -> 15 = 0.651384 + 8 -> 17 = -0.097379 + 8 -> 22 = 0.098122 + 8 -> 27 = -0.162885 + + -------------------------------- + Excitation n. 8: 9.700645 eV + -------------------------------- + 7 -> 13 = -0.498828 + 7 -> 21 = 0.494604 + + -------------------------------- + Excitation n. 9: 9.831596 eV + -------------------------------- + 8 -> 13 = 0.506989 + 8 -> 21 = 0.481019 + 8 -> 35 = -0.098637 + + -------------------------------- + Excitation n. 10: 9.923160 eV + -------------------------------- + 8 -> 9 = -0.110127 + 8 -> 17 = -0.383575 + 8 -> 22 = -0.556513 + 8 -> 31 = -0.139520 + 8 -> 40 = 0.088616 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 11.485816 eV + --------------------------------------------------------------------------------------------------- + # 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 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + 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 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 7413.962 seconds + + Total CPU time for QuAcK = 9885.889 seconds + diff --git a/Data/CN3_aVDZ.out b/Data/CN3_aVDZ.out new file mode 100644 index 0000000..feb5b00 --- /dev/null +++ b/Data/CN3_aVDZ.out @@ -0,0 +1,4139 @@ + + ****************************************************************************************** + * 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 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-1.38057177 + + --------------------------------------- + MO energies + --------------------------------------- + 1 + 1 -15.83963664 + 2 -15.83960569 + 3 -11.60153694 + 4 -1.54314200 + 5 -1.43376591 + 6 -1.12200589 + 7 -1.01398285 + 8 -0.97856045 + 9 -0.89848381 + 10 -0.83482703 + 11 -0.79815784 + 12 -0.64649115 + 13 -0.10672431 + 14 -0.08733107 + 15 -0.08318976 + 16 -0.07996058 + 17 -0.04796826 + 18 -0.04658259 + 19 -0.04352870 + 20 -0.01861222 + 21 -0.00105451 + 22 0.01456717 + 23 0.02384304 + 24 0.02786342 + 25 0.04395381 + 26 0.05351708 + 27 0.05534989 + 28 0.07299874 + 29 0.07413276 + 30 0.12046362 + 31 0.13456531 + 32 0.14867952 + 33 0.15673134 + 34 0.15734373 + 35 0.20189282 + 36 0.20662501 + 37 0.21244348 + 38 0.23556102 + 39 0.27273218 + 40 0.30025254 + 41 0.31642665 + 42 0.32030572 + 43 0.32786091 + 44 0.34744441 + 45 0.35030343 + 46 0.38088062 + 47 0.41430348 + 48 0.42837900 + 49 0.43472258 + 50 0.43924700 + 51 0.44079737 + 52 0.44405165 + 53 0.46686738 + 54 0.47200187 + 55 0.48534467 + 56 0.48995560 + 57 0.56234465 + 58 0.57565233 + 59 0.60123363 + 60 0.66405045 + 61 0.68872328 + 62 0.73772744 + 63 0.74294093 + 64 0.74979891 + 65 0.77572228 + 66 0.78426048 + 67 0.79361934 + 68 0.83160501 + 69 0.85396579 + 70 0.88977066 + 71 1.07550170 + 72 1.08627860 + 73 1.12011907 + 74 1.19599672 + 75 1.23214747 + 76 1.25479638 + 77 1.30935800 + 78 1.32584635 + 79 1.36985193 + 80 1.42795652 + 81 1.50153490 + 82 1.55999189 + 83 1.67405509 + 84 1.71800103 + 85 1.76204505 + 86 1.77644197 + 87 1.79046270 + 88 1.86926503 + 89 1.87307195 + 90 1.91797373 + 91 1.96781074 + 92 2.05680876 + 93 2.06165074 + 94 2.07573260 + 95 2.10651407 + 96 2.12942142 + 97 2.15914285 + 98 2.16626222 + 99 2.25547399 + 100 2.30637542 + 101 2.36830343 + 102 2.38619968 + 103 2.47870486 + 104 2.49476086 + 105 2.59171858 + 106 2.62522974 + 107 2.65912142 + 108 2.70595017 + 109 2.88906262 + 110 2.93052325 + 111 2.96744686 + 112 3.15204339 + 113 3.17768016 + 114 3.35338350 + 115 3.69846230 + 116 3.88308866 + 117 4.07199621 + 118 5.06618852 + 119 8.59226451 + 120 9.19475557 + + Total CPU time for RHF = 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 new file mode 100644 index 0000000..900e6d0 --- /dev/null +++ b/Data/CO_aVTZ.out @@ -0,0 +1,3436 @@ + + ****************************************************************************************** + * 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 = 6.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 -1.2494205500 + Atom n. 2 + Z = 8.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 0.8926669200 + + ------------------ + Nuclear repulsion energy = 22.4080485378 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 14 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 8236.0000000000 0.0005310000 + 1235.0000000000 0.0041080000 + 280.8000000000 0.0210870000 + 79.2700000000 0.0818530000 + 25.5900000000 0.2348170000 + 8.9970000000 0.4344010000 + 3.3190000000 0.3461290000 + 0.3643000000 -0.0089830000 + s-type shell with K = 8 + Exponents Contraction + 8236.0000000000 -0.0001130000 + 1235.0000000000 -0.0008780000 + 280.8000000000 -0.0045400000 + 79.2700000000 -0.0181330000 + 25.5900000000 -0.0557600000 + 8.9970000000 -0.1268950000 + 3.3190000000 -0.1703520000 + 0.3643000000 0.5986840000 + s-type shell with K = 1 + Exponents Contraction + 0.9059000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1285000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0440200000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 18.7100000000 0.0140310000 + 4.1330000000 0.0868660000 + 1.2000000000 0.2902160000 + p-type shell with K = 1 + Exponents Contraction + 0.3827000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1209000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0356900000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0970000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3180000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1000000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.7610000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.2680000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 14 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 15330.0000000000 0.0005080000 + 2299.0000000000 0.0039290000 + 522.4000000000 0.0202430000 + 147.3000000000 0.0791810000 + 47.5500000000 0.2306870000 + 16.7600000000 0.4331180000 + 6.2070000000 0.3502600000 + 0.6882000000 -0.0081540000 + s-type shell with K = 8 + Exponents Contraction + 15330.0000000000 -0.0001150000 + 2299.0000000000 -0.0008950000 + 522.4000000000 -0.0046360000 + 147.3000000000 -0.0187240000 + 47.5500000000 -0.0584630000 + 16.7600000000 -0.1364630000 + 6.2070000000 -0.1757400000 + 0.6882000000 0.6034180000 + s-type shell with K = 1 + Exponents Contraction + 1.7520000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.2384000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0737600000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 34.4600000000 0.0159280000 + 7.7490000000 0.0997400000 + 2.2800000000 0.3104920000 + p-type shell with K = 1 + Exponents Contraction + 0.7156000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.2140000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0597400000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 2.3140000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.6450000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.2140000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 1.4280000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.5000000000 1.0000000000 + ------------------ + Number of shells 28 + ------------------ + + ------------------ + Number of basis functions 110 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 6 C 0.000000 0.000000 -0.661165 + 2 8 O 0.000000 0.000000 0.472379 +----------------------------------------------------------------------- + + +Nuclear repulsion : +22.4080469146 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-5 S 0.0000 0.0000 -1.2494 8.23600000e+03 5.31000000e-04 + 1.23500000e+03 4.10800000e-03 + 2.80800000e+02 2.10870000e-02 + 7.92700000e+01 8.18530000e-02 + 2.55900000e+01 2.34817000e-01 + 8.99700000e+00 4.34401000e-01 + 3.31900000e+00 3.46129000e-01 + 3.64300000e-01 -8.98300000e-03 + + 8.23600000e+03 -1.13000000e-04 + 1.23500000e+03 -8.78000000e-04 + 2.80800000e+02 -4.54000000e-03 + 7.92700000e+01 -1.81330000e-02 + 2.55900000e+01 -5.57600000e-02 + 8.99700000e+00 -1.26895000e-01 + 3.31900000e+00 -1.70352000e-01 + 3.64300000e-01 5.98684000e-01 + + 9.05900000e-01 1.00000000e+00 + + 1.28500000e-01 1.00000000e+00 + + 4.40200000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 6-17 P 0.0000 0.0000 -1.2494 1.87100000e+01 1.40310000e-02 + 4.13300000e+00 8.68660000e-02 + 1.20000000e+00 2.90216000e-01 + + 3.82700000e-01 1.00000000e+00 + + 1.20900000e-01 1.00000000e+00 + + 3.56900000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 18-35 D 0.0000 0.0000 -1.2494 1.09700000e+00 1.00000000e+00 + + 3.18000000e-01 1.00000000e+00 + + 1.00000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 36-55 F 0.0000 0.0000 -1.2494 7.61000000e-01 1.00000000e+00 + + 2.68000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 56-60 S 0.0000 0.0000 0.8927 1.53300000e+04 5.08000000e-04 + 2.29900000e+03 3.92900000e-03 + 5.22400000e+02 2.02430000e-02 + 1.47300000e+02 7.91810000e-02 + 4.75500000e+01 2.30687000e-01 + 1.67600000e+01 4.33118000e-01 + 6.20700000e+00 3.50260000e-01 + 6.88200000e-01 -8.15400000e-03 + + 1.53300000e+04 -1.15000000e-04 + 2.29900000e+03 -8.95000000e-04 + 5.22400000e+02 -4.63600000e-03 + 1.47300000e+02 -1.87240000e-02 + 4.75500000e+01 -5.84630000e-02 + 1.67600000e+01 -1.36463000e-01 + 6.20700000e+00 -1.75740000e-01 + 6.88200000e-01 6.03418000e-01 + + 1.75200000e+00 1.00000000e+00 + + 2.38400000e-01 1.00000000e+00 + + 7.37600000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 61-72 P 0.0000 0.0000 0.8927 3.44600000e+01 1.59280000e-02 + 7.74900000e+00 9.97400000e-02 + 2.28000000e+00 3.10492000e-01 + + 7.15600000e-01 1.00000000e+00 + + 2.14000000e-01 1.00000000e+00 + + 5.97400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 73-90 D 0.0000 0.0000 0.8927 2.31400000e+00 1.00000000e+00 + + 6.45000000e-01 1.00000000e+00 + + 2.14000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 91-110F 0.0000 0.0000 0.8927 1.42800000e+00 1.00000000e+00 + + 5.00000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + +406 significant shell pairs computed in 0.184545 seconds +1 +2 +3 +4 +5 +8 +11 +14 +17 +23 +29 +35 +45 +55 +56 +57 +58 +59 +60 +63 +66 +69 +72 +78 +84 +90 +100 +Computed ERIs in 19.540755 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 8.446 seconds + + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 1 | -80.1399572897 | 1.898186 | 0.037656 | + | 2 | -126.4273536492 | 1.830646 | 0.342277 | + | 3 | -112.7018307338 | 0.540321 | 0.431998 | + | 4 | -113.2802087321 | 0.346677 | 0.592284 | + | 5 | -113.7191147273 | 0.335222 | 0.605141 | + | 6 | -113.1518021983 | 0.070167 | 0.619057 | + | 7 | -112.7230446650 | 0.017414 | 0.621181 | + | 8 | -112.7890424551 | 0.002119 | 0.621749 | + | 9 | -112.7805058255 | 0.000503 | 0.621726 | + | 10 | -112.7818171919 | 0.000083 | 0.621713 | + | 11 | -112.7816972011 | 0.000020 | 0.621720 | + | 12 | -112.7816877069 | 0.000003 | 0.621715 | + | 13 | -112.7817018724 | 0.000001 | 0.621716 | + | 14 | -112.7817009054 | 0.000000 | 0.621715 | + | 15 | -112.7817012348 | 0.000000 | 0.621715 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -198.0106467747 + Kinetic energy = 112.5960727564 + Potential energy = -310.6067195311 + ----------------------------------------- + Two-electron energy = 62.8208970021 + Coulomb energy = 76.1442101978 + Exchange energy = -13.3233131957 + ----------------------------------------- + Electronic energy = -135.1897497726 + Nuclear repulsion = 22.4080485378 + Hartree-Fock energy = -112.7817012348 + ----------------------------------------- + HF HOMO energy (eV) = -15.113876 + HF LUMO energy (eV) = 1.803863 + HF HOMO-LUMO gap (eV) = 16.917739 + ----------------------------------------- + + --------------------------------------- + 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 -0.00067874 0.00000000 + 18 0.00013790 0.00144782 -0.00807401 0.00303222 0.00000000 + 19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 20 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-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 + 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 + + --------------------------------------- + MO energies + --------------------------------------- + 1 + 1 -20.66613651 + 2 -11.36367163 + 3 -1.51894988 + 4 -0.80423113 + 5 -0.63800627 + 6 -0.63800627 + 7 -0.55542472 + 8 0.06629074 + 9 0.06864544 + 10 0.06864544 + 11 0.07485824 + 12 0.14762750 + 13 0.14762750 + 14 0.15840722 + 15 0.19616653 + 16 0.19616653 + 17 0.26278903 + 18 0.29508015 + 19 0.29615398 + 20 0.29615398 + 21 0.36713947 + 22 0.39080815 + 23 0.39080815 + 24 0.44936267 + 25 0.44936267 + 26 0.49955734 + 27 0.69776148 + 28 0.72514139 + 29 0.72514139 + 30 0.73183239 + 31 0.73183239 + 32 0.73983874 + 33 0.86205487 + 34 0.94542417 + 35 0.94542417 + 36 1.03931372 + 37 1.04755747 + 38 1.04755747 + 39 1.07235798 + 40 1.07235798 + 41 1.13826485 + 42 1.13826485 + 43 1.20692856 + 44 1.22846544 + 45 1.22846544 + 46 1.27239476 + 47 1.27563051 + 48 1.27563051 + 49 1.58683285 + 50 1.58683285 + 51 1.59424830 + 52 1.68596048 + 53 2.07794982 + 54 2.07794982 + 55 2.11731856 + 56 2.14291485 + 57 2.14291485 + 58 2.17892456 + 59 2.17892456 + 60 2.34611825 + 61 2.48796256 + 62 2.48796256 + 63 2.58086985 + 64 2.58086985 + 65 2.62685798 + 66 2.89296646 + 67 2.96552513 + 68 2.96552513 + 69 3.08667603 + 70 3.08667603 + 71 3.39438622 + 72 3.39438622 + 73 3.41958706 + 74 3.41958706 + 75 3.64611163 + 76 3.64611163 + 77 3.66062272 + 78 3.74015133 + 79 3.74015133 + 80 3.85221485 + 81 4.11634868 + 82 4.48135911 + 83 4.60918351 + 84 4.60918351 + 85 5.56512609 + 86 5.67102790 + 87 5.67102790 + 88 6.23973957 + 89 6.46713609 + 90 6.46713609 + 91 6.74637750 + 92 6.74637750 + 93 7.02675375 + 94 7.02675375 + 95 7.06222050 + 96 7.06222050 + 97 7.40950238 + 98 7.40950238 + 99 7.70030047 + 100 7.70030047 + 101 7.70899623 + 102 7.77222526 + 103 8.61830918 + 104 9.95483370 + 105 13.94355048 + 106 13.94355048 + 107 14.51671462 + 108 16.02128704 + 109 17.72343070 + 110 27.34969943 + + Total CPU time for RHF = 3.708 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 63.165 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 | -562.354218 | 17.564112 | 0.760850 | -548.990567 | + | 2 | -309.221255 | 9.414301 | 0.425773 | -305.212904 | + | 3 | -41.332731 | 4.628187 | 0.228646 | -40.274513 | + | 4 | -21.884244 | 1.709012 | 0.910482 | -20.328219 | + | 5 | -17.361035 | 0.289724 | 0.929492 | -17.091739 | + | 6 | -17.361035 | 0.289724 | 0.929492 | -17.091739 | + | 7 | -15.113876 | 0.338238 | 0.932850 | -14.798351 | + | 8 | 1.803863 | -0.146473 | 0.995083 | 1.658110 | + | 9 | 1.867938 | -0.203679 | 0.991742 | 1.665941 | + | 10 | 1.867938 | -0.203679 | 0.991742 | 1.665941 | + | 11 | 2.036996 | -0.093129 | 0.997080 | 1.944139 | + | 12 | 4.017149 | -0.950462 | 0.967309 | 3.097759 | + | 13 | 4.017149 | -0.950462 | 0.967309 | 3.097759 | + | 14 | 4.310480 | -0.126256 | 0.996339 | 4.184686 | + | 15 | 5.337963 | -0.293271 | 0.989510 | 5.047768 | + | 16 | 5.337963 | -0.293271 | 0.989510 | 5.047768 | + | 17 | 7.150854 | -0.382789 | 0.989444 | 6.772106 | + | 18 | 8.029540 | -0.390411 | 0.987339 | 7.644072 | + | 19 | 8.058760 | -0.359901 | 0.989115 | 7.702777 | + | 20 | 8.058760 | -0.359901 | 0.989115 | 7.702777 | + | 21 | 9.990374 | -0.295176 | 0.990434 | 9.698022 | + | 22 | 10.634431 | -0.633466 | 0.979480 | 10.013964 | + | 23 | 10.634431 | -0.633466 | 0.979480 | 10.013964 | + | 24 | 12.227781 | -0.756103 | 0.977980 | 11.488328 | + | 25 | 12.227781 | -0.756103 | 0.977980 | 11.488328 | + | 26 | 13.593648 | -0.530649 | 0.985427 | 13.070732 | + | 27 | 18.987057 | -1.233317 | 0.906207 | 17.869416 | + | 28 | 19.732102 | -0.789304 | 0.968096 | 18.967980 | + | 29 | 19.732102 | -0.789304 | 0.968096 | 18.967980 | + | 30 | 19.914174 | -0.933593 | 0.953921 | 19.023600 | + | 31 | 19.914174 | -0.933593 | 0.953921 | 19.023600 | + | 32 | 20.132038 | -0.866955 | 0.939989 | 19.317109 | + | 33 | 23.457708 | -1.404869 | 0.775851 | 22.367739 | + | 34 | 25.726302 | -1.580985 | 0.749737 | 24.540979 | + | 35 | 25.726302 | -1.580985 | 0.749737 | 24.540979 | + | 36 | 28.281167 | -1.096296 | 0.765752 | 27.441676 | + | 37 | 28.505491 | -1.932048 | 0.386765 | 27.758243 | + | 38 | 28.505491 | -1.932048 | 0.386765 | 27.758243 | + | 39 | 29.180347 | -2.741934 | 0.111159 | 28.875556 | + | 40 | 29.180347 | -2.741934 | 0.111159 | 28.875556 | + | 41 | 30.973764 | -2.034276 | 0.719445 | 29.510215 | + | 42 | 30.973764 | -2.034276 | 0.719445 | 29.510215 | + | 43 | 32.842199 | -2.390253 | 0.513154 | 31.615632 | + | 44 | 33.428247 | -1.157702 | 0.368721 | 33.001378 | + | 45 | 33.428247 | -1.157702 | 0.368721 | 33.001378 | + | 46 | 34.623625 | -1.241120 | 0.718497 | 33.731884 | + | 47 | 34.711674 | -0.891507 | 0.744399 | 34.048037 | + | 48 | 34.711674 | -0.891507 | 0.744399 | 34.048037 | + | 49 | 43.179921 | -1.636337 | 0.296379 | 42.694946 | + | 50 | 43.179921 | -1.636337 | 0.296379 | 42.694946 | + | 51 | 43.381706 | -1.688276 | 0.446379 | 42.628096 | + | 52 | 45.877321 | -1.449272 | 0.446793 | 45.229797 | + | 53 | 56.543895 | -1.888622 | 0.148086 | 56.264216 | + | 54 | 56.543895 | -1.888622 | 0.148086 | 56.264216 | + | 55 | 57.615173 | -3.321615 | 0.172716 | 57.041477 | + | 56 | 58.311683 | 3.949488 | 0.059640 | 58.547232 | + | 57 | 58.311683 | 3.949488 | 0.059640 | 58.547232 | + | 58 | 59.291557 | -2.378574 | 0.297529 | 58.583863 | + | 59 | 59.291557 | -2.378574 | 0.297529 | 58.583863 | + | 60 | 63.841129 | -0.853718 | 0.108197 | 63.748760 | + | 61 | 67.700910 | -2.069437 | 0.146660 | 67.397407 | + | 62 | 67.700910 | -2.069437 | 0.146660 | 67.397407 | + | 63 | 70.229046 | -0.513297 | 0.139522 | 70.157429 | + | 64 | 70.229046 | -0.513297 | 0.139522 | 70.157429 | + | 65 | 71.480447 | -1.685721 | 0.145671 | 71.234886 | + | 66 | 78.721627 | -1.850014 | 0.116047 | 78.506939 | + | 67 | 80.696049 | -3.560232 | 0.142621 | 80.188284 | + | 68 | 80.696049 | -3.560232 | 0.142621 | 80.188284 | + | 69 | 83.992733 | -2.394921 | 0.256279 | 83.378965 | + | 70 | 83.992733 | -2.394921 | 0.256279 | 83.378965 | + | 71 | 92.365954 | -2.515785 | 0.171878 | 91.933546 | + | 72 | 92.365954 | -2.515785 | 0.171878 | 91.933546 | + | 73 | 93.051703 | -1.100864 | 0.509899 | 92.490374 | + | 74 | 93.051703 | -1.100864 | 0.509899 | 92.490374 | + | 75 | 99.215751 | -0.925341 | 0.075135 | 99.146226 | + | 76 | 99.215751 | -0.925341 | 0.075135 | 99.146226 | + | 77 | 99.610618 | -2.868742 | 0.249315 | 98.895398 | + | 78 | 101.774702 | -0.070227 | 0.061641 | 101.770373 | + | 79 | 101.774702 | -0.070227 | 0.061641 | 101.770373 | + | 80 | 104.824105 | -4.272830 | 0.113712 | 104.338232 | + | 81 | 112.011553 | -1.070804 | 0.214513 | 111.781852 | + | 82 | 121.943993 | -1.787091 | 0.130035 | 121.711609 | + | 83 | 125.422272 | -0.729227 | 0.084174 | 125.360890 | + | 84 | 125.422272 | -0.729227 | 0.084174 | 125.360890 | + | 85 | 151.434794 | -3.317963 | 0.090176 | 151.135594 | + | 86 | 154.316529 | -3.562291 | 0.097032 | 153.970873 | + | 87 | 154.316529 | -3.562291 | 0.097032 | 153.970873 | + | 88 | 169.791962 | -4.057211 | 0.243318 | 168.804768 | + | 89 | 175.979737 | -3.265450 | 0.270961 | 175.094927 | + | 90 | 175.979737 | -3.265450 | 0.270961 | 175.094927 | + | 91 | 183.578282 | -3.754016 | 0.287795 | 182.497894 | + | 92 | 183.578282 | -3.754016 | 0.287795 | 182.497894 | + | 93 | 191.207709 | -4.995045 | 0.470371 | 188.858185 | + | 94 | 191.207709 | -4.995045 | 0.470371 | 188.858185 | + | 95 | 192.172808 | -5.257701 | 0.075083 | 191.778043 | + | 96 | 192.172808 | -5.257701 | 0.075083 | 191.778043 | + | 97 | 201.622829 | -1.567145 | 0.176142 | 201.346790 | + | 98 | 201.622829 | -1.567145 | 0.176142 | 201.346790 | + | 99 | 209.535848 | -6.536111 | 0.136809 | 208.641650 | + | 100 | 209.535848 | -6.536111 | 0.136809 | 208.641650 | + | 101 | 209.772472 | -4.840290 | 0.055148 | 209.505542 | + | 102 | 211.493022 | -3.057029 | 0.169938 | 210.973518 | + | 103 | 234.516138 | -4.840234 | 0.197140 | 233.561935 | + | 104 | 270.884823 | -3.578736 | 0.158678 | 270.316956 | + | 105 | 379.423334 | -1.959355 | 0.345066 | 378.747227 | + | 106 | 379.423334 | -1.959355 | 0.345066 | 378.747227 | + | 107 | 395.019925 | 0.499711 | 0.148061 | 395.093913 | + | 108 | 435.961426 | -2.554204 | 0.520864 | 434.631032 | + | 109 | 482.279114 | -6.613898 | 0.066224 | 481.841113 | + | 110 | 744.223229 | -4.722977 | 0.812507 | 740.385775 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -14.798351 + G0W0 LUMO energy (eV): 1.658110 + G0W0 HOMO-LUMO gap (eV): 16.456462 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.4847371158 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.4847371158 + Tr@RPA@G0W0 total energy = -113.2664383506 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.350495 | 9.537447 | + | 2 | 0.350495 | 9.537447 | + | 3 | 0.376664 | 10.249550 | + | 4 | 0.393732 | 10.713997 | + | 5 | 0.393732 | 10.713997 | + | 6 | 0.436696 | 11.883097 | + | 7 | 0.454455 | 12.366358 | + | 8 | 0.454455 | 12.366358 | + | 9 | 0.455308 | 12.389555 | + | 10 | 0.504335 | 13.723665 | + | 11 | 0.504335 | 13.723665 | + | 12 | 0.515881 | 14.037843 | + | 13 | 0.534005 | 14.531023 | + | 14 | 0.534005 | 14.531023 | + | 15 | 0.536172 | 14.589976 | + | 16 | 0.537102 | 14.615277 | + | 17 | 0.539734 | 14.686916 | + | 18 | 0.539734 | 14.686916 | + | 19 | 0.544420 | 14.814415 | + | 20 | 0.548720 | 14.931445 | + | 21 | 0.548720 | 14.931445 | + | 22 | 0.558553 | 15.198990 | + | 23 | 0.558553 | 15.198990 | + | 24 | 0.591381 | 16.092292 | + | 25 | 0.591381 | 16.092292 | + | 26 | 0.604487 | 16.448930 | + | 27 | 0.604575 | 16.451331 | + | 28 | 0.604575 | 16.451331 | + | 29 | 0.625223 | 17.013173 | + | 30 | 0.625469 | 17.019874 | + | 31 | 0.625469 | 17.019874 | + | 32 | 0.625767 | 17.027994 | + ------------------------------------------------------------- + + + -------------------------------- + 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 + + -------------------------------- + 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 + + -------------------------------- + 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 + + -------------------------------- + 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 + + -------------------------------- + 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 + + -------------------------------- + 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 + 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 + + -------------------------------- + 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 + + -------------------------------- + Excitation n. 9: 12.389555 eV + -------------------------------- + 7 -> 8 = -0.128903 + 7 -> 11 = 0.659113 + 7 -> 14 = -0.105390 + 7 -> 17 = 0.170582 + + -------------------------------- + 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 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 16.456462 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 9.537447 9.193670 -0.343777 1.029303 + 2 9.537447 9.193670 -0.343777 1.029303 + 3 10.249550 9.903298 -0.346252 1.022734 + 4 10.713997 10.392667 -0.321330 1.023099 + 5 10.713997 10.392667 -0.321330 1.023099 + 6 11.883097 11.850824 -0.032273 1.004608 + 7 12.366358 12.316779 -0.049579 1.004454 + 8 12.366358 12.316779 -0.049579 1.004454 + 9 12.389555 12.366480 -0.023075 1.002536 + 10 13.723665 13.678489 -0.045176 1.004932 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | 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 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 8.103801 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 + + -------------------------------- + Excitation n. 2: 8.103801 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 + + -------------------------------- + Excitation n. 3: 9.610407 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 + + -------------------------------- + Excitation n. 4: 10.198052 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 + + -------------------------------- + Excitation n. 5: 10.198052 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 + + -------------------------------- + Excitation n. 6: 10.791217 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 + + -------------------------------- + Excitation n. 7: 11.477247 eV + -------------------------------- + 7 -> 8 = -0.672365 + 7 -> 17 = 0.123433 + 7 -> 18 = 0.149686 + + -------------------------------- + Excitation n. 8: 12.245738 eV + -------------------------------- + 7 -> 11 = -0.664098 + 7 -> 14 = 0.072890 + 7 -> 17 = -0.190496 + 7 -> 18 = 0.106352 + + -------------------------------- + Excitation n. 9: 12.364551 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 + + -------------------------------- + Excitation n. 10: 12.364551 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 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 16.456462 eV + --------------------------------------------------------------------------------------------------- + # 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 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + 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 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 342.391 seconds + + Total CPU time for QuAcK = 419.953 seconds + diff --git a/Data/H2O_aVTZ.out b/Data/H2O_aVTZ.out new file mode 100644 index 0000000..edb00bc --- /dev/null +++ b/Data/H2O_aVTZ.out @@ -0,0 +1,3166 @@ +cp: examples/basis.butadiene.aug-cc-pvdz: No such file or directory + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 3 + ---------------------- + + ---------------------- +Number of spin-up electron 5 +Number of spin-down electron 5 + Total number of electron 10 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 8.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 -0.1320966900 + Atom n. 2 + Z = 1.0000000000 + Atom coordinates: 0.0000000000 1.4315287800 0.9797000600 + Atom n. 3 + Z = 1.0000000000 + Atom coordinates: 0.0000000000 -1.4315287800 0.9797000600 + + ------------------ + Nuclear repulsion energy = 9.1765804668 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 14 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 15330.0000000000 0.0005080000 + 2299.0000000000 0.0039290000 + 522.4000000000 0.0202430000 + 147.3000000000 0.0791810000 + 47.5500000000 0.2306870000 + 16.7600000000 0.4331180000 + 6.2070000000 0.3502600000 + 0.6882000000 -0.0081540000 + s-type shell with K = 8 + Exponents Contraction + 15330.0000000000 -0.0001150000 + 2299.0000000000 -0.0008950000 + 522.4000000000 -0.0046360000 + 147.3000000000 -0.0187240000 + 47.5500000000 -0.0584630000 + 16.7600000000 -0.1364630000 + 6.2070000000 -0.1757400000 + 0.6882000000 0.6034180000 + s-type shell with K = 1 + Exponents Contraction + 1.7520000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.2384000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0737600000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 34.4600000000 0.0159280000 + 7.7490000000 0.0997400000 + 2.2800000000 0.3104920000 + p-type shell with K = 1 + Exponents Contraction + 0.7156000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.2140000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0597400000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 2.3140000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.6450000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.2140000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 1.4280000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.5000000000 1.0000000000 + ------------------ + Atom n. 2 + 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. 3 + 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 + ------------------ + Number of shells 32 + ------------------ + + ------------------ + Number of basis functions 105 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 8 O 0.000000 0.000000 -0.069903 + 2 1 H 0.000000 0.757532 0.518435 + 3 1 H 0.000000 -0.757532 0.518435 +----------------------------------------------------------------------- + + +Nuclear repulsion : +9.17657980186 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-5 S 0.0000 0.0000 -0.1321 1.53300000e+04 5.08000000e-04 + 2.29900000e+03 3.92900000e-03 + 5.22400000e+02 2.02430000e-02 + 1.47300000e+02 7.91810000e-02 + 4.75500000e+01 2.30687000e-01 + 1.67600000e+01 4.33118000e-01 + 6.20700000e+00 3.50260000e-01 + 6.88200000e-01 -8.15400000e-03 + + 1.53300000e+04 -1.15000000e-04 + 2.29900000e+03 -8.95000000e-04 + 5.22400000e+02 -4.63600000e-03 + 1.47300000e+02 -1.87240000e-02 + 4.75500000e+01 -5.84630000e-02 + 1.67600000e+01 -1.36463000e-01 + 6.20700000e+00 -1.75740000e-01 + 6.88200000e-01 6.03418000e-01 + + 1.75200000e+00 1.00000000e+00 + + 2.38400000e-01 1.00000000e+00 + + 7.37600000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 6-17 P 0.0000 0.0000 -0.1321 3.44600000e+01 1.59280000e-02 + 7.74900000e+00 9.97400000e-02 + 2.28000000e+00 3.10492000e-01 + + 7.15600000e-01 1.00000000e+00 + + 2.14000000e-01 1.00000000e+00 + + 5.97400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 18-35 D 0.0000 0.0000 -0.1321 2.31400000e+00 1.00000000e+00 + + 6.45000000e-01 1.00000000e+00 + + 2.14000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 36-55 F 0.0000 0.0000 -0.1321 1.42800000e+00 1.00000000e+00 + + 5.00000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 56-59 S 0.0000 1.4315 0.9797 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 + + +----------------------------------------------------------------------- + 60-68 P 0.0000 1.4315 0.9797 1.40700000e+00 1.00000000e+00 + + 3.88000000e-01 1.00000000e+00 + + 1.02000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 69-80 D 0.0000 1.4315 0.9797 1.05700000e+00 1.00000000e+00 + + 2.47000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 81-84 S 0.0000 -1.4315 0.9797 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 + + +----------------------------------------------------------------------- + 85-93 P 0.0000 -1.4315 0.9797 1.40700000e+00 1.00000000e+00 + + 3.88000000e-01 1.00000000e+00 + + 1.02000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 94-105D 0.0000 -1.4315 0.9797 1.05700000e+00 1.00000000e+00 + + 2.47000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + +528 significant shell pairs computed in 0.168028 seconds +1 +2 +3 +4 +5 +8 +11 +14 +17 +23 +29 +35 +45 +55 +56 +57 +58 +59 +62 +65 +68 +74 +80 +81 +82 +83 +84 +87 +90 +93 +99 +Computed ERIs in 15.273889 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 9.572 seconds + + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 1 | -48.1526035646 | 2.157531 | 0.040511 | + | 2 | -87.2419284630 | 1.710341 | 0.198168 | + | 3 | -77.2227915508 | 0.517662 | 0.357194 | + | 4 | -77.4326581639 | 0.253505 | 0.543002 | + | 5 | -76.2418666776 | 0.031978 | 0.554675 | + | 6 | -75.9925408125 | 0.017874 | 0.540598 | + | 7 | -76.0482862832 | 0.003469 | 0.539305 | + | 8 | -76.0606825169 | 0.000283 | 0.539365 | + | 9 | -76.0612774150 | 0.000094 | 0.539451 | + | 10 | -76.0609781667 | 0.000008 | 0.539448 | + | 11 | -76.0610067788 | 0.000001 | 0.539448 | + | 12 | -76.0610015141 | 0.000000 | 0.539448 | + | 13 | -76.0610014068 | 0.000000 | 0.539448 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -123.0168941231 + Kinetic energy = 75.9726969660 + Potential energy = -198.9895910892 + ----------------------------------------- + Two-electron energy = 37.7793122496 + Coulomb energy = 46.7225073437 + Exchange energy = -8.9431950941 + ----------------------------------------- + Electronic energy = -85.2375818736 + Nuclear repulsion = 9.1765804668 + Hartree-Fock energy = -76.0610014068 + ----------------------------------------- + HF HOMO energy (eV) = -13.883032 + HF LUMO energy (eV) = 0.796106 + HF HOMO-LUMO gap (eV) = 14.679138 + ----------------------------------------- + + --------------------------------------- + MO coefficients + --------------------------------------- + 1 2 3 4 5 + 1 -0.99520688 -0.01263974 0.00000000 0.00445671 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0.06320843 0.00000000 0.00000000 0.00000000 0.00000000 + 97 0.00000000 0.14010952 0.08627006 1.11279551 -0.07248072 + 98 0.00000000 -0.36174363 0.07739145 -1.06150188 0.10755631 + 99 0.00000000 0.12564784 0.11033915 0.69186011 -0.04746556 + 100 0.00000000 -0.72945391 0.54100631 0.37892660 0.14433422 + 101 0.07087235 0.00000000 0.00000000 0.00000000 0.00000000 + 102 -0.05565934 0.00000000 0.00000000 0.00000000 0.00000000 + 103 0.00000000 -0.23880245 0.64492300 0.69084976 0.17836826 + 104 0.00000000 -0.25664784 0.15652390 -0.44680923 -0.05373346 + 105 0.00000000 -0.65885472 0.25849087 0.74109327 0.20591293 + + --------------------------------------- + MO energies + --------------------------------------- + 1 + 1 -20.56556391 + 2 -1.35236325 + 3 -0.71622789 + 4 -0.58478784 + 5 -0.51019203 + 6 0.02925636 + 7 0.04763820 + 8 0.12755400 + 9 0.15472663 + 10 0.16970681 + 11 0.18100660 + 12 0.21344262 + 13 0.24114349 + 14 0.26529542 + 15 0.28174334 + 16 0.29311488 + 17 0.36534269 + 18 0.41151661 + 19 0.46180732 + 20 0.51873876 + 21 0.55018555 + 22 0.67351085 + 23 0.69884705 + 24 0.71204782 + 25 0.72260671 + 26 0.75966940 + 27 0.77415868 + 28 0.79157399 + 29 0.86180193 + 30 0.92259588 + 31 0.92747735 + 32 0.93471908 + 33 1.00160825 + 34 1.00253979 + 35 1.03877440 + 36 1.07835196 + 37 1.10918659 + 38 1.15850233 + 39 1.17652190 + 40 1.19500868 + 41 1.25374276 + 42 1.25486352 + 43 1.51103333 + 44 1.56367977 + 45 1.57672097 + 46 1.72217357 + 47 1.81874241 + 48 1.82653236 + 49 2.05569430 + 50 2.06764077 + 51 2.26489181 + 52 2.28893994 + 53 2.31643095 + 54 2.41674153 + 55 2.42117938 + 56 2.47163033 + 57 2.62057180 + 58 2.62444483 + 59 2.77899634 + 60 2.79606400 + 61 2.80811906 + 62 2.88520915 + 63 3.02532983 + 64 3.08862420 + 65 3.92404104 + 66 3.95658346 + 67 4.01858168 + 68 4.14970557 + 69 4.17757146 + 70 4.25110885 + 71 4.28830323 + 72 4.37832673 + 73 4.38863613 + 74 4.42218420 + 75 4.57383893 + 76 5.00161063 + 77 5.04347044 + 78 5.07276200 + 79 5.15405717 + 80 5.18649103 + 81 5.48224305 + 82 5.63514762 + 83 5.73948388 + 84 5.99294058 + 85 6.10623898 + 86 6.20740343 + 87 6.71074879 + 88 6.85409801 + 89 6.86694404 + 90 7.10119511 + 91 7.13497520 + 92 7.29501544 + 93 7.31544246 + 94 7.35596840 + 95 7.44957129 + 96 7.52130878 + 97 8.03927526 + 98 8.71997588 + 99 8.87111439 + 100 9.65911042 + 101 13.54190998 + 102 14.88948906 + 103 15.49612651 + 104 16.81463908 + 105 17.63154348 + + Total CPU time for RHF = 1.926 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 41.821 seconds + + + ************************************************ + | One-shot G0W0 calculation | + ************************************************ + + + + *** Quasiparticle energies obtained by linearization *** + + ------------------------------------------------------------------------------- + One-shot G0W0 calculation + ------------------------------------------------------------------------------- + | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | + ------------------------------------------------------------------------------- + | 1 | -559.617498 | 16.737056 | 0.753886 | -546.999663 | + | 2 | -36.799678 | 3.999933 | 0.513973 | -34.743821 | + | 3 | -19.489554 | 0.381268 | 0.938159 | -19.131864 | + | 4 | -15.912888 | 0.856482 | 0.929834 | -15.116502 | + | 5 | -13.883032 | 1.063313 | 0.927254 | -12.897071 | + | 6 | 0.796106 | -0.116941 | 0.996639 | 0.679558 | + | 7 | 1.296301 | -0.045976 | 0.998578 | 1.250391 | + | 8 | 3.470921 | -0.160021 | 0.994787 | 3.311734 | + | 9 | 4.210326 | -0.138836 | 0.994734 | 4.072221 | + | 10 | 4.617958 | -0.312010 | 0.991615 | 4.308564 | + | 11 | 4.925440 | -0.185618 | 0.994468 | 4.740850 | + | 12 | 5.808070 | -0.263649 | 0.992155 | 5.546489 | + | 13 | 6.561849 | -0.222060 | 0.994127 | 6.341093 | + | 14 | 7.219056 | -0.210761 | 0.994383 | 7.009479 | + | 15 | 7.666627 | -0.232282 | 0.992814 | 7.436014 | + | 16 | 7.976062 | -0.244726 | 0.992485 | 7.733175 | + | 17 | 9.941481 | -0.150548 | 0.995809 | 9.791564 | + | 18 | 11.197937 | -0.527474 | 0.985645 | 10.678035 | + | 19 | 12.566417 | -0.586053 | 0.983410 | 11.990087 | + | 20 | 14.115601 | -0.733621 | 0.980587 | 13.396222 | + | 21 | 14.971311 | -0.723238 | 0.980495 | 14.262180 | + | 22 | 18.327164 | -0.616629 | 0.977948 | 17.724133 | + | 23 | 19.016597 | -0.615449 | 0.975808 | 18.416037 | + | 24 | 19.375808 | -0.728787 | 0.975874 | 18.664604 | + | 25 | 19.663130 | -0.673116 | 0.976195 | 19.006037 | + | 26 | 20.671657 | -0.581667 | 0.968533 | 20.108293 | + | 27 | 21.065931 | -0.928767 | 0.938204 | 20.194558 | + | 28 | 21.539825 | -0.949951 | 0.942577 | 20.644423 | + | 29 | 23.450825 | -0.618026 | 0.915462 | 22.885046 | + | 30 | 25.105113 | -0.695077 | 0.875060 | 24.496879 | + | 31 | 25.237944 | -0.727279 | 0.897842 | 24.584963 | + | 32 | 25.435002 | -0.561658 | 0.811391 | 24.979278 | + | 33 | 27.255149 | -0.667840 | 0.870679 | 26.673675 | + | 34 | 27.280497 | -1.285315 | 0.721016 | 26.353764 | + | 35 | 28.266491 | -1.502661 | 0.771761 | 27.106796 | + | 36 | 29.343451 | -0.577272 | 0.819800 | 28.870204 | + | 37 | 30.182505 | -0.663308 | 0.781070 | 29.664415 | + | 38 | 31.524454 | -0.897182 | 0.804053 | 30.803072 | + | 39 | 32.014792 | -0.450029 | 0.732540 | 31.685127 | + | 40 | 32.517843 | -1.325153 | 0.802496 | 31.454413 | + | 41 | 34.116078 | -0.727569 | 0.738197 | 33.578988 | + | 42 | 34.146576 | -0.720258 | 0.807052 | 33.565290 | + | 43 | 41.117311 | -1.228975 | 0.412458 | 40.610410 | + | 44 | 42.549894 | -1.357864 | 0.527772 | 41.833251 | + | 45 | 42.904763 | -1.391743 | 0.492856 | 42.218834 | + | 46 | 46.862730 | -1.169680 | 0.331517 | 46.474961 | + | 47 | 49.490502 | -2.511526 | 0.210340 | 48.962229 | + | 48 | 49.702477 | -1.674118 | 0.366264 | 49.089308 | + | 49 | 55.938291 | -3.251601 | 0.224696 | 55.207670 | + | 50 | 56.263371 | -2.786109 | 0.334366 | 55.331792 | + | 51 | 61.630845 | -3.236588 | 0.280237 | 60.723833 | + | 52 | 62.285228 | -1.630038 | 0.231862 | 61.907284 | + | 53 | 63.033297 | -2.489914 | 0.215816 | 62.495934 | + | 54 | 65.762887 | -1.789897 | 0.278424 | 65.264537 | + | 55 | 65.883647 | -0.707224 | 0.174891 | 65.759960 | + | 56 | 67.256487 | -3.166626 | 0.175003 | 66.702317 | + | 57 | 71.309391 | -1.826880 | 0.291816 | 70.776278 | + | 58 | 71.414781 | -1.741386 | 0.233115 | 71.008838 | + | 59 | 75.620342 | -1.446538 | 0.123475 | 75.441731 | + | 60 | 76.084777 | -1.990372 | 0.308461 | 75.470825 | + | 61 | 76.412812 | -1.867480 | 0.283625 | 75.883148 | + | 62 | 78.510540 | -1.738273 | 0.282254 | 78.019906 | + | 63 | 82.323418 | -2.643794 | 0.171972 | 81.868760 | + | 64 | 84.045745 | -2.151012 | 0.148909 | 83.725440 | + | 65 | 106.778595 | 0.114034 | 0.095381 | 106.789472 | + | 66 | 107.664120 | -0.252406 | 0.094393 | 107.640294 | + | 67 | 109.351177 | -1.477744 | 0.165558 | 109.106526 | + | 68 | 112.919240 | -2.262290 | 0.119961 | 112.647854 | + | 69 | 113.677509 | -1.105113 | 0.140328 | 113.522431 | + | 70 | 115.678564 | -1.411262 | 0.253590 | 115.320682 | + | 71 | 116.690675 | -1.845557 | 0.224683 | 116.276009 | + | 72 | 119.140339 | -2.843839 | 0.136613 | 118.751832 | + | 73 | 119.420872 | -2.212638 | 0.157430 | 119.072536 | + | 74 | 120.333761 | -1.318948 | 0.362802 | 119.855244 | + | 75 | 124.460497 | -2.392848 | 0.202226 | 123.976601 | + | 76 | 136.100758 | -1.969195 | 0.076543 | 135.950029 | + | 77 | 137.239821 | 0.045608 | 0.117031 | 137.245159 | + | 78 | 138.036885 | -1.159885 | 0.112415 | 137.906496 | + | 79 | 140.249039 | -2.543370 | 0.076676 | 140.054023 | + | 80 | 141.131609 | -2.365441 | 0.165184 | 140.740877 | + | 81 | 149.179432 | -2.169625 | 0.176815 | 148.795809 | + | 82 | 153.340177 | -2.100796 | 0.164139 | 152.995354 | + | 83 | 156.179311 | -5.161181 | 0.088120 | 155.724510 | + | 84 | 163.076220 | -5.240707 | 0.041275 | 162.859911 | + | 85 | 166.159226 | -4.335198 | 0.125313 | 165.615971 | + | 86 | 168.912051 | -2.217654 | 0.234362 | 168.392317 | + | 87 | 182.608776 | -1.298258 | 0.181799 | 182.372753 | + | 88 | 186.509507 | -0.450206 | 0.241863 | 186.400619 | + | 89 | 186.859065 | -4.411801 | 0.076099 | 186.523332 | + | 90 | 193.233361 | -0.915989 | 0.138714 | 193.106301 | + | 91 | 194.152564 | -0.914288 | 0.100017 | 194.061120 | + | 92 | 198.507481 | -4.421833 | 0.349814 | 196.960661 | + | 93 | 199.063329 | -2.675774 | 0.094480 | 198.810522 | + | 94 | 200.166096 | -3.791321 | 0.266565 | 199.155463 | + | 95 | 202.713160 | -2.036982 | 0.075480 | 202.559409 | + | 96 | 204.665237 | -4.032164 | 0.142255 | 204.091639 | + | 97 | 218.759823 | -3.445102 | 0.097560 | 218.423718 | + | 98 | 237.282630 | -5.827694 | 0.056521 | 236.953244 | + | 99 | 241.395318 | -1.605410 | 0.047120 | 241.319671 | + | 100 | 262.837782 | -2.230133 | 0.072578 | 262.675924 | + | 101 | 368.494140 | -1.301849 | 0.340521 | 368.050833 | + | 102 | 405.163635 | -1.774712 | 0.475702 | 404.319401 | + | 103 | 421.671080 | -3.621222 | 0.403884 | 420.208527 | + | 104 | 457.549635 | -0.977540 | 0.397515 | 457.161048 | + | 105 | 479.778736 | -6.464583 | 0.367857 | 477.400694 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -12.897071 + G0W0 LUMO energy (eV): 0.679558 + G0W0 HOMO-LUMO gap (eV): 13.576629 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.3564039189 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.3564039189 + Tr@RPA@G0W0 total energy = -76.4174053258 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.297418 | 8.093152 | + | 2 | 0.359951 | 9.794779 | + | 3 | 0.383021 | 10.422526 | + | 4 | 0.403417 | 10.977524 | + | 5 | 0.426941 | 11.617669 | + | 6 | 0.429829 | 11.696253 | + | 7 | 0.443146 | 12.058620 | + | 8 | 0.444108 | 12.084803 | + | 9 | 0.470861 | 12.812789 | + | 10 | 0.484228 | 13.176504 | + | 11 | 0.494062 | 13.444098 | + | 12 | 0.495016 | 13.470060 | + | 13 | 0.507332 | 13.805196 | + | 14 | 0.512027 | 13.932955 | + | 15 | 0.523784 | 14.252893 | + | 16 | 0.526000 | 14.313200 | + | 17 | 0.534607 | 14.547409 | + | 18 | 0.537555 | 14.627628 | + | 19 | 0.551190 | 14.998643 | + | 20 | 0.567055 | 15.430359 | + | 21 | 0.589427 | 16.039135 | + | 22 | 0.595722 | 16.210410 | + | 23 | 0.614632 | 16.724986 | + | 24 | 0.616660 | 16.780163 | + | 25 | 0.633025 | 17.225494 | + | 26 | 0.634183 | 17.257012 | + | 27 | 0.634786 | 17.273420 | + | 28 | 0.641619 | 17.459350 | + | 29 | 0.657330 | 17.886861 | + | 30 | 0.662056 | 18.015467 | + | 31 | 0.686348 | 18.676488 | + | 32 | 0.704137 | 19.160534 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 8.093152 eV + -------------------------------- + 5 -> 6 = -0.598271 + 5 -> 8 = -0.219268 + 5 -> 10 = 0.285363 + 5 -> 18 = -0.103748 + + -------------------------------- + Excitation n. 2: 9.794779 eV + -------------------------------- + 5 -> 7 = -0.600967 + 5 -> 11 = -0.294765 + 5 -> 12 = -0.196197 + 5 -> 19 = 0.102253 + + -------------------------------- + Excitation n. 3: 10.422526 eV + -------------------------------- + 4 -> 6 = 0.597453 + 4 -> 8 = 0.179670 + 4 -> 10 = -0.285889 + 4 -> 18 = 0.085214 + 5 -> 9 = -0.132100 + + -------------------------------- + Excitation n. 4: 10.977524 eV + -------------------------------- + 5 -> 6 = -0.181484 + 5 -> 8 = 0.637076 + 5 -> 10 = 0.149753 + 5 -> 15 = 0.158193 + 5 -> 18 = 0.103349 + + -------------------------------- + Excitation n. 5: 11.617669 eV + -------------------------------- + 4 -> 6 = 0.142911 + 4 -> 8 = -0.071195 + 4 -> 10 = -0.075222 + 5 -> 9 = 0.670954 + 5 -> 16 = 0.101583 + + -------------------------------- + Excitation n. 6: 11.696253 eV + -------------------------------- + 5 -> 6 = -0.323131 + 5 -> 10 = -0.597671 + 5 -> 13 = 0.117341 + 5 -> 18 = 0.114508 + 5 -> 21 = -0.096186 + + -------------------------------- + Excitation n. 7: 12.058620 eV + -------------------------------- + 5 -> 7 = 0.286213 + 5 -> 11 = -0.113337 + 5 -> 12 = -0.598542 + 5 -> 19 = 0.122555 + 5 -> 20 = -0.172855 + + -------------------------------- + Excitation n. 8: 12.084803 eV + -------------------------------- + 4 -> 7 = -0.613699 + 4 -> 11 = -0.294249 + 4 -> 12 = -0.160269 + 4 -> 19 = 0.088630 + + -------------------------------- + Excitation n. 9: 12.812789 eV + -------------------------------- + 5 -> 7 = -0.238208 + 5 -> 11 = 0.605988 + 5 -> 12 = -0.234802 + 5 -> 19 = -0.117201 + + -------------------------------- + Excitation n. 10: 13.176504 eV + -------------------------------- + 4 -> 9 = 0.106369 + 5 -> 10 = 0.112649 + 5 -> 13 = 0.677563 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 13.576629 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 8.093152 8.006007 -0.087144 1.006915 + 2 9.794779 9.724323 -0.070456 1.005305 + 3 10.422526 10.351060 -0.071466 1.005776 + 4 10.977524 10.916437 -0.061087 1.005988 + 5 11.617669 11.567502 -0.050167 1.005701 + 6 11.696253 11.634996 -0.061257 1.004529 + 7 12.058620 11.949855 -0.108765 1.007495 + 8 12.084803 12.034126 -0.050677 1.004017 + 9 12.812789 12.774685 -0.038105 1.003622 + 10 13.176504 13.143674 -0.032830 1.002825 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | 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 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 8.138130 eV + -------------------------------- + 5 -> 6 = -0.610815 + 5 -> 8 = -0.216373 + 5 -> 10 = 0.268499 + 5 -> 18 = -0.082583 + + -------------------------------- + Excitation n. 2: 9.966900 eV + -------------------------------- + 5 -> 7 = 0.633827 + 5 -> 11 = 0.254716 + 5 -> 12 = 0.172019 + + -------------------------------- + Excitation n. 3: 10.282043 eV + -------------------------------- + 4 -> 6 = -0.600557 + 4 -> 8 = -0.223761 + 4 -> 10 = 0.278468 + 4 -> 18 = -0.087602 + + -------------------------------- + Excitation n. 4: 11.250121 eV + -------------------------------- + 5 -> 6 = 0.163207 + 5 -> 8 = -0.641363 + 5 -> 10 = -0.166785 + 5 -> 13 = 0.086254 + 5 -> 15 = -0.138527 + + -------------------------------- + Excitation n. 5: 11.310252 eV + -------------------------------- + 5 -> 9 = -0.684548 + 5 -> 16 = -0.160686 + + -------------------------------- + Excitation n. 6: 11.747217 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 + + -------------------------------- + Excitation n. 7: 12.125695 eV + -------------------------------- + 4 -> 7 = -0.617488 + 4 -> 11 = -0.258764 + 4 -> 12 = -0.200359 + + -------------------------------- + Excitation n. 8: 12.307266 eV + -------------------------------- + 5 -> 7 = -0.219097 + 5 -> 11 = 0.082056 + 5 -> 12 = 0.643805 + 5 -> 19 = -0.076065 + 5 -> 20 = 0.147469 + + -------------------------------- + Excitation n. 9: 13.003963 eV + -------------------------------- + 5 -> 7 = 0.223587 + 5 -> 11 = -0.640260 + 5 -> 12 = 0.155191 + 5 -> 19 = 0.102806 + + -------------------------------- + Excitation n. 10: 13.153367 eV + -------------------------------- + 5 -> 10 = 0.142099 + 5 -> 13 = 0.672485 + 5 -> 21 = -0.080639 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 13.576629 eV + --------------------------------------------------------------------------------------------------- + # 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 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + 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 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 46.891 seconds + + Total CPU time for QuAcK = 101.153 seconds + diff --git a/Data/HNO_aVTZ.out b/Data/HNO_aVTZ.out new file mode 100644 index 0000000..7b480de --- /dev/null +++ b/Data/HNO_aVTZ.out @@ -0,0 +1,4753 @@ + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 3 + ---------------------- + + ---------------------- +Number of spin-up electron 8 +Number of spin-down electron 8 + Total number of electron 16 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 1.0000000000 + Atom coordinates: 1.1816347500 0.0000000000 -1.1738689000 + Atom n. 2 + Z = 7.0000000000 + Atom coordinates: -0.4477686300 0.0000000000 -0.0358926300 + Atom n. 3 + Z = 8.0000000000 + Atom coordinates: 0.2109969500 0.0000000000 2.1546246000 + + ------------------ + Nuclear repulsion energy = 30.3111081753 + ------------------ + + 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 14 + ------------------ + 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 + s-type shell with K = 1 + Exponents Contraction + 0.0576000000 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 + p-type shell with K = 1 + Exponents Contraction + 0.0491000000 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 + d-type shell with K = 1 + Exponents Contraction + 0.1510000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 1.0930000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.3640000000 1.0000000000 + ------------------ + Atom n. 3 + number of shells 14 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 15330.0000000000 0.0005080000 + 2299.0000000000 0.0039290000 + 522.4000000000 0.0202430000 + 147.3000000000 0.0791810000 + 47.5500000000 0.2306870000 + 16.7600000000 0.4331180000 + 6.2070000000 0.3502600000 + 0.6882000000 -0.0081540000 + s-type shell with K = 8 + Exponents Contraction + 15330.0000000000 -0.0001150000 + 2299.0000000000 -0.0008950000 + 522.4000000000 -0.0046360000 + 147.3000000000 -0.0187240000 + 47.5500000000 -0.0584630000 + 16.7600000000 -0.1364630000 + 6.2070000000 -0.1757400000 + 0.6882000000 0.6034180000 + s-type shell with K = 1 + Exponents Contraction + 1.7520000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.2384000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0737600000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 34.4600000000 0.0159280000 + 7.7490000000 0.0997400000 + 2.2800000000 0.3104920000 + p-type shell with K = 1 + Exponents Contraction + 0.7156000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.2140000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0597400000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 2.3140000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.6450000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.2140000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 1.4280000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.5000000000 1.0000000000 + ------------------ + Number of shells 37 + ------------------ + + ------------------ + Number of basis functions 135 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 1 H 0.625294 0.000000 -0.621185 + 2 7 N -0.236949 0.000000 -0.018994 + 3 8 O 0.111655 0.000000 1.140178 +----------------------------------------------------------------------- + + +Nuclear repulsion : +30.3111059793 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-4 S 1.1816 0.0000 -1.1739 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 1.1816 0.0000 -1.1739 1.40700000e+00 1.00000000e+00 + + 3.88000000e-01 1.00000000e+00 + + 1.02000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 14-25 D 1.1816 0.0000 -1.1739 1.05700000e+00 1.00000000e+00 + + 2.47000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 26-30 S -0.4478 0.0000 -0.0359 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 + + 5.76000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 31-42 P -0.4478 0.0000 -0.0359 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 + + 4.91000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 43-60 D -0.4478 0.0000 -0.0359 1.65400000e+00 1.00000000e+00 + + 4.69000000e-01 1.00000000e+00 + + 1.51000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 61-80 F -0.4478 0.0000 -0.0359 1.09300000e+00 1.00000000e+00 + + 3.64000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 81-85 S 0.2110 0.0000 2.1546 1.53300000e+04 5.08000000e-04 + 2.29900000e+03 3.92900000e-03 + 5.22400000e+02 2.02430000e-02 + 1.47300000e+02 7.91810000e-02 + 4.75500000e+01 2.30687000e-01 + 1.67600000e+01 4.33118000e-01 + 6.20700000e+00 3.50260000e-01 + 6.88200000e-01 -8.15400000e-03 + + 1.53300000e+04 -1.15000000e-04 + 2.29900000e+03 -8.95000000e-04 + 5.22400000e+02 -4.63600000e-03 + 1.47300000e+02 -1.87240000e-02 + 4.75500000e+01 -5.84630000e-02 + 1.67600000e+01 -1.36463000e-01 + 6.20700000e+00 -1.75740000e-01 + 6.88200000e-01 6.03418000e-01 + + 1.75200000e+00 1.00000000e+00 + + 2.38400000e-01 1.00000000e+00 + + 7.37600000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 86-97 P 0.2110 0.0000 2.1546 3.44600000e+01 1.59280000e-02 + 7.74900000e+00 9.97400000e-02 + 2.28000000e+00 3.10492000e-01 + + 7.15600000e-01 1.00000000e+00 + + 2.14000000e-01 1.00000000e+00 + + 5.97400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 98-115D 0.2110 0.0000 2.1546 2.31400000e+00 1.00000000e+00 + + 6.45000000e-01 1.00000000e+00 + + 2.14000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +116-135F 0.2110 0.0000 2.1546 1.42800000e+00 1.00000000e+00 + + 5.00000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + +703 significant shell pairs computed in 0.369821 seconds +1 +2 +3 +4 +7 +10 +13 +19 +25 +26 +27 +28 +29 +30 +33 +36 +39 +42 +48 +54 +60 +70 +80 +81 +82 +83 +84 +85 +88 +91 +94 +97 +103 +109 +115 +125 +Computed ERIs in 52.812388 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 35.307 seconds + + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 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 | + | 5 | -129.8070615119 | 0.036883 | 0.456776 | + | 6 | -129.8107548817 | 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 | + | 10 | -129.8395117980 | 0.000164 | 0.459797 | + | 11 | -129.8401407812 | 0.000060 | 0.459814 | + | 12 | -129.8401114647 | 0.000022 | 0.459817 | + | 13 | -129.8400842878 | 0.000007 | 0.459816 | + | 14 | -129.8400946947 | 0.000001 | 0.459815 | + | 15 | -129.8400967136 | 0.000001 | 0.459816 | + | 16 | -129.8400956379 | 0.000000 | 0.459816 | + | 17 | -129.8400967992 | 0.000000 | 0.459816 | + | 18 | -129.8400962651 | 0.000000 | 0.459816 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -237.6446097148 + Kinetic energy = 129.5889818349 + Potential energy = -367.2335915497 + ----------------------------------------- + Two-electron energy = 77.4934052744 + Coulomb energy = 92.5587312321 + Exchange energy = -15.0653259577 + ----------------------------------------- + Electronic energy = -160.1512044404 + Nuclear repulsion = 30.3111081753 + Hartree-Fock energy = -129.8400962651 + ----------------------------------------- + HF HOMO energy (eV) = -11.728365 + HF LUMO energy (eV) = 0.783858 + HF HOMO-LUMO gap (eV) = 12.512223 + ----------------------------------------- + + --------------------------------------- + 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 + 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 + 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 + 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 + 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 + 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 + 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 + 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 + 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 + 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 + 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 + 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 + 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 + 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 + 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 + 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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14.04297222 + 132 14.34285428 + 133 16.73761863 + 134 17.88139896 + 135 21.86117510 + + Total CPU time for RHF = 10.398 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 182.392 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 | -562.036880 | 17.280990 | 0.772537 | -548.686678 | + | 2 | -427.585809 | 13.911068 | 0.604102 | -419.182103 | + | 3 | -41.584719 | 4.780174 | 0.351368 | -39.905119 | + | 4 | -27.084571 | 2.244037 | 0.871259 | -25.129434 | + | 5 | -20.309231 | 1.319786 | 0.910716 | -19.107280 | + | 6 | -18.100787 | 1.313936 | 0.914526 | -16.899159 | + | 7 | -16.186284 | -0.384969 | 0.930475 | -16.544487 | + | 8 | -11.728365 | 0.740608 | 0.930214 | -11.039441 | + | 9 | 0.783858 | -0.111744 | 0.996472 | 0.672508 | + | 10 | 1.744351 | -1.165757 | 0.954899 | 0.631172 | + | 11 | 2.482654 | -0.153113 | 0.995574 | 2.330218 | + | 12 | 2.950362 | -0.158731 | 0.994799 | 2.792457 | + | 13 | 3.415049 | -0.461940 | 0.985431 | 2.959839 | + | 14 | 4.090045 | -0.334722 | 0.990018 | 3.758664 | + | 15 | 4.721464 | -0.171294 | 0.995167 | 4.550998 | + | 16 | 5.264978 | -0.149677 | 0.994807 | 5.116079 | + | 17 | 5.586792 | -0.384743 | 0.987174 | 5.206983 | + | 18 | 5.918400 | -0.311806 | 0.989884 | 5.609749 | + | 19 | 7.017123 | -0.373522 | 0.988912 | 6.647742 | + | 20 | 8.110463 | -0.417725 | 0.988854 | 7.697394 | + | 21 | 8.960411 | -0.307054 | 0.990907 | 8.656149 | + | 22 | 10.052085 | -0.529744 | 0.984633 | 9.530482 | + | 23 | 12.134046 | -0.672356 | 0.980304 | 11.474933 | + | 24 | 12.526552 | -0.731155 | 0.978761 | 11.810926 | + | 25 | 13.793293 | -0.678272 | 0.980677 | 13.128127 | + | 26 | 13.844999 | -0.788286 | 0.974575 | 13.076755 | + | 27 | 15.042498 | -0.707333 | 0.973701 | 14.353768 | + | 28 | 15.093747 | -0.768744 | 0.971438 | 14.346960 | + | 29 | 16.356041 | -1.102035 | 0.887944 | 15.377496 | + | 30 | 16.549767 | -0.906778 | 0.971326 | 15.668989 | + | 31 | 16.795342 | -0.800575 | 0.971535 | 16.017555 | + | 32 | 18.531271 | -1.675323 | 0.940402 | 16.955794 | + | 33 | 20.098730 | -0.774226 | 0.913065 | 19.391812 | + | 34 | 20.551274 | -0.846096 | 0.902682 | 19.787519 | + | 35 | 20.641343 | -1.316603 | 0.762124 | 19.637929 | + | 36 | 21.423479 | -0.858068 | 0.937643 | 20.618918 | + | 37 | 23.285496 | -1.159362 | 0.801700 | 22.356036 | + | 38 | 23.805754 | -1.358625 | 0.744580 | 22.794149 | + | 39 | 24.441969 | -0.881282 | 0.670019 | 23.851493 | + | 40 | 25.065194 | -0.870947 | 0.794566 | 24.373170 | + | 41 | 26.367949 | -1.109060 | 0.750440 | 25.535666 | + | 42 | 27.391523 | -0.928095 | 0.689182 | 26.751896 | + | 43 | 27.881575 | -0.751960 | 0.735740 | 27.328328 | + | 44 | 28.037354 | -1.160062 | 0.632767 | 27.303305 | + | 45 | 28.423725 | -1.240405 | 0.412878 | 27.911589 | + | 46 | 31.102983 | -1.072657 | 0.631219 | 30.425901 | + | 47 | 33.633286 | -0.961192 | 0.594952 | 33.061422 | + | 48 | 34.925103 | -1.900889 | 0.387594 | 34.188329 | + | 49 | 35.062174 | -1.591312 | 0.362480 | 34.485356 | + | 50 | 36.290443 | -1.352626 | 0.503184 | 35.609824 | + | 51 | 39.121714 | -1.556408 | 0.473345 | 38.384997 | + | 52 | 40.026778 | -2.052190 | 0.433910 | 39.136313 | + | 53 | 40.754902 | -2.565859 | 0.287530 | 40.017140 | + | 54 | 41.071873 | -1.879339 | 0.401476 | 40.317365 | + | 55 | 43.227623 | -2.720148 | 0.214026 | 42.645441 | + | 56 | 44.913854 | -1.944851 | 0.283134 | 44.363200 | + | 57 | 47.194583 | -1.660809 | 0.295945 | 46.703075 | + | 58 | 48.017249 | -1.489653 | 0.328607 | 47.527738 | + | 59 | 49.644961 | -2.125892 | 0.293860 | 49.020247 | + | 60 | 50.373694 | -1.845231 | 0.282321 | 49.852747 | + | 61 | 50.674021 | -1.396986 | 0.287645 | 50.272185 | + | 62 | 51.443577 | -2.030406 | 0.224529 | 50.987692 | + | 63 | 56.102825 | -1.928143 | 0.237924 | 55.644074 | + | 64 | 57.917084 | -2.012674 | 0.163197 | 57.588622 | + | 65 | 58.278196 | -2.548587 | 0.213646 | 57.733701 | + | 66 | 58.868899 | -3.005148 | 0.139734 | 58.448979 | + | 67 | 58.944284 | -2.576221 | 0.207258 | 58.410341 | + | 68 | 60.091373 | -2.008752 | 0.167283 | 59.755342 | + | 69 | 60.808461 | -2.671331 | 0.182755 | 60.320263 | + | 70 | 62.511933 | -2.548280 | 0.185041 | 62.040397 | + | 71 | 64.043398 | -2.033805 | 0.177751 | 63.681887 | + | 72 | 64.559667 | -2.398511 | 0.205255 | 64.067362 | + | 73 | 66.079005 | -1.859734 | 0.164018 | 65.773976 | + | 74 | 67.910169 | -2.291390 | 0.203588 | 67.443670 | + | 75 | 69.955489 | -1.787495 | 0.207950 | 69.583779 | + | 76 | 73.308983 | -2.547277 | 0.160062 | 72.901260 | + | 77 | 73.312117 | -1.503014 | 0.183233 | 73.036716 | + | 78 | 75.609823 | -1.795415 | 0.139131 | 75.360025 | + | 79 | 80.015067 | -2.654228 | 0.166530 | 79.573059 | + | 80 | 81.746685 | -2.571388 | 0.102299 | 81.483633 | + | 81 | 83.160894 | -3.160014 | 0.137101 | 82.727653 | + | 82 | 89.086903 | -2.319149 | 0.097895 | 88.859870 | + | 83 | 89.535966 | -1.626423 | 0.092866 | 89.384927 | + | 84 | 98.354896 | -4.278058 | 0.057037 | 98.110889 | + | 85 | 108.320057 | -1.840015 | 0.087864 | 108.158386 | + | 86 | 109.567999 | -1.469169 | 0.173743 | 109.312742 | + | 87 | 110.539099 | -2.255726 | 0.169971 | 110.155691 | + | 88 | 112.201621 | -1.792147 | 0.123675 | 111.979978 | + | 89 | 115.882743 | -1.836709 | 0.077922 | 115.739622 | + | 90 | 118.125334 | -2.329803 | 0.072186 | 117.957156 | + | 91 | 121.354036 | -3.629415 | 0.072367 | 121.091386 | + | 92 | 124.805828 | -1.689823 | 0.169839 | 124.518831 | + | 93 | 127.179589 | -2.059494 | 0.193550 | 126.780975 | + | 94 | 130.093103 | -1.238857 | 0.079383 | 129.994759 | + | 95 | 133.845866 | -2.283555 | 0.101671 | 133.613695 | + | 96 | 134.015394 | -2.386528 | 0.132621 | 133.698890 | + | 97 | 136.096375 | -2.308124 | 0.119744 | 135.819991 | + | 98 | 137.486736 | -2.282050 | 0.089335 | 137.282868 | + | 99 | 140.052065 | -3.290537 | 0.080085 | 139.788544 | + | 100 | 143.290369 | -2.945310 | 0.107804 | 142.972854 | + | 101 | 145.836189 | -2.124507 | 0.095384 | 145.633544 | + | 102 | 146.506024 | -4.098951 | 0.071110 | 146.214547 | + | 103 | 149.777023 | -3.296591 | 0.133460 | 149.337060 | + | 104 | 151.053656 | -2.809818 | 0.090397 | 150.799657 | + | 105 | 156.333667 | -3.240934 | 0.111985 | 155.970729 | + | 106 | 156.334763 | -3.408938 | 0.107981 | 155.966662 | + | 107 | 157.130394 | -4.288664 | 0.055158 | 156.893838 | + | 108 | 158.937564 | -2.712232 | 0.090854 | 158.691147 | + | 109 | 162.025607 | -1.776954 | 0.079768 | 161.883863 | + | 110 | 167.473196 | -3.468885 | 0.067063 | 167.240561 | + | 111 | 174.915399 | -3.073747 | 0.077290 | 174.677830 | + | 112 | 176.949157 | -2.284154 | 0.205166 | 176.480527 | + | 113 | 177.532429 | -2.454567 | 0.168961 | 177.117704 | + | 114 | 179.102658 | -3.222328 | 0.070792 | 178.874543 | + | 115 | 184.183192 | 0.120583 | 0.053820 | 184.189682 | + | 116 | 187.531223 | -0.908923 | 0.074128 | 187.463847 | + | 117 | 192.928213 | -5.166085 | 0.221978 | 191.781455 | + | 118 | 193.752512 | -3.587298 | 0.125823 | 193.301147 | + | 119 | 197.442220 | -3.789530 | 0.085915 | 197.116641 | + | 120 | 198.325275 | -2.404478 | 0.040162 | 198.228707 | + | 121 | 204.659080 | -1.131304 | 0.041769 | 204.611827 | + | 122 | 207.734954 | -5.087361 | 0.131098 | 207.068008 | + | 123 | 213.806331 | -4.173334 | 0.083898 | 213.456199 | + | 124 | 221.415117 | -5.034008 | 0.041871 | 221.204336 | + | 125 | 230.150387 | -0.739341 | 0.062966 | 230.103834 | + | 126 | 272.081007 | -1.060295 | 0.304640 | 271.757999 | + | 127 | 314.366058 | -2.369030 | 0.131303 | 314.054999 | + | 128 | 331.503561 | -1.818516 | 0.265173 | 331.021340 | + | 129 | 344.402472 | -3.065525 | 0.179735 | 343.851491 | + | 130 | 377.939787 | -2.142956 | 0.304817 | 377.286577 | + | 131 | 382.128738 | -1.985678 | 0.180767 | 381.769793 | + | 132 | 390.288944 | -2.016194 | 0.284156 | 389.716031 | + | 133 | 455.453802 | -4.351685 | 0.109900 | 454.975553 | + | 134 | 486.577650 | -6.171279 | 0.167271 | 485.545374 | + | 135 | 594.872874 | -1.652920 | 0.286887 | 594.398673 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -11.039441 + G0W0 LUMO energy (eV): 0.672508 + G0W0 HOMO-LUMO gap (eV): 11.711949 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.5823263126 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.5823263126 + Tr@RPA@G0W0 total energy = -130.4224225777 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.090427 | 2.460656 | + | 2 | 0.259076 | 7.049823 | + | 3 | 0.301985 | 8.217433 | + | 4 | 0.314507 | 8.558160 | + | 5 | 0.320512 | 8.721583 | + | 6 | 0.331254 | 9.013892 | + | 7 | 0.367040 | 9.987668 | + | 8 | 0.379581 | 10.328933 | + | 9 | 0.382432 | 10.406494 | + | 10 | 0.395472 | 10.761347 | + | 11 | 0.409216 | 11.135323 | + | 12 | 0.412645 | 11.228644 | + | 13 | 0.420846 | 11.451791 | + | 14 | 0.438204 | 11.924137 | + | 15 | 0.460957 | 12.543272 | + | 16 | 0.477436 | 12.991692 | + | 17 | 0.480505 | 13.075212 | + | 18 | 0.517069 | 14.070175 | + | 19 | 0.525584 | 14.301867 | + | 20 | 0.526381 | 14.323548 | + | 21 | 0.532717 | 14.495961 | + | 22 | 0.533239 | 14.510160 | + | 23 | 0.535680 | 14.576585 | + | 24 | 0.545938 | 14.855738 | + | 25 | 0.549264 | 14.946227 | + | 26 | 0.562925 | 15.317963 | + | 27 | 0.567954 | 15.454810 | + | 28 | 0.573780 | 15.613349 | + | 29 | 0.583889 | 15.888441 | + | 30 | 0.598004 | 16.272511 | + | 31 | 0.606099 | 16.492804 | + | 32 | 0.607693 | 16.536177 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 2.460656 eV + -------------------------------- + 8 -> 10 = 0.669492 + 8 -> 13 = -0.196811 + 8 -> 17 = 0.130712 + 8 <- 10 = -0.082780 + + -------------------------------- + Excitation n. 2: 7.049823 eV + -------------------------------- + 8 -> 9 = -0.609575 + 8 -> 11 = -0.072930 + 8 -> 12 = 0.086763 + 8 -> 14 = -0.319202 + + -------------------------------- + Excitation n. 3: 8.217433 eV + -------------------------------- + 6 -> 10 = 0.659899 + 6 -> 13 = -0.196622 + 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 + + -------------------------------- + Excitation n. 5: 8.721583 eV + -------------------------------- + 8 -> 10 = -0.194340 + 8 -> 13 = -0.663238 + 8 -> 19 = 0.097703 + + -------------------------------- + Excitation n. 6: 9.013892 eV + -------------------------------- + 7 -> 10 = 0.103015 + 8 -> 9 = -0.073547 + 8 -> 12 = -0.661573 + 8 -> 14 = -0.081350 + 8 -> 16 = 0.110849 + 8 -> 18 = -0.083467 + 8 -> 22 = -0.087492 + + -------------------------------- + Excitation n. 7: 9.987668 eV + -------------------------------- + 7 -> 10 = 0.163285 + 8 -> 9 = 0.322364 + 8 -> 14 = -0.516679 + 8 -> 15 = 0.243813 + 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 -> 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 + + -------------------------------- + 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 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 11.711949 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 2.460656 1.984567 -0.476089 1.034699 + 2 7.049823 7.012486 -0.037338 1.002913 + 3 8.217433 7.697370 -0.520063 1.037636 + 4 8.558160 8.518079 -0.040081 1.003572 + 5 8.721583 8.667751 -0.053832 1.004677 + 6 9.013892 8.972834 -0.041058 1.004132 + 7 9.987668 9.936164 -0.051504 1.004436 + 8 10.328933 9.825925 -0.503008 1.036146 + 9 10.406494 10.101285 -0.305209 1.031269 + 10 10.761347 10.728260 -0.033087 1.003290 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | 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 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 3.053161 eV + -------------------------------- + 8 -> 10 = -0.671185 + 8 -> 13 = 0.189957 + 8 -> 17 = -0.110199 + + -------------------------------- + Excitation n. 2: 6.693149 eV + -------------------------------- + 8 -> 9 = -0.572581 + 8 -> 12 = 0.137527 + 8 -> 14 = -0.345663 + 8 -> 18 = 0.109816 + 8 -> 22 = 0.093936 + + -------------------------------- + Excitation n. 3: 7.534232 eV + -------------------------------- + 7 -> 10 = -0.669423 + 7 -> 13 = 0.213683 + 7 -> 17 = -0.125769 + 7 <- 10 = 0.100615 + + -------------------------------- + Excitation n. 4: 8.456887 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 + + -------------------------------- + Excitation n. 5: 8.539118 eV + -------------------------------- + 8 -> 11 = 0.670288 + 8 -> 15 = -0.085764 + 8 -> 20 = -0.176672 + + -------------------------------- + Excitation n. 6: 8.827527 eV + -------------------------------- + 8 -> 9 = 0.186431 + 8 -> 12 = 0.634606 + 8 -> 18 = 0.182832 + 8 -> 22 = 0.114311 + + -------------------------------- + Excitation n. 7: 9.037298 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 + + -------------------------------- + Excitation n. 8: 9.703817 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 + + -------------------------------- + Excitation n. 9: 10.784519 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 + + -------------------------------- + Excitation n. 10: 10.904140 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 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 11.711949 eV + --------------------------------------------------------------------------------------------------- + # 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 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + 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 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 2126.275 seconds + + Total CPU time for QuAcK = 2359.623 seconds + diff --git a/Data/N2_aVTZ.out b/Data/N2_aVTZ.out new file mode 100644 index 0000000..96d8a39 --- /dev/null +++ b/Data/N2_aVTZ.out @@ -0,0 +1,3373 @@ + + ****************************************************************************************** + * 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 14 + ------------------ + 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 + s-type shell with K = 1 + Exponents Contraction + 0.0576000000 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 + p-type shell with K = 1 + Exponents Contraction + 0.0491000000 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 + d-type shell with K = 1 + Exponents Contraction + 0.1510000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 1.0930000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.3640000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 14 + ------------------ + 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 + s-type shell with K = 1 + Exponents Contraction + 0.0576000000 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 + p-type shell with K = 1 + Exponents Contraction + 0.0491000000 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 + d-type shell with K = 1 + Exponents Contraction + 0.1510000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 1.0930000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.3640000000 1.0000000000 + ------------------ + Number of shells 28 + ------------------ + + ------------------ + Number of basis functions 110 + ------------------ + + + 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 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 + + 5.76000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 6-17 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 + + 4.91000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 18-35 D 0.0000 0.0000 -1.0401 1.65400000e+00 1.00000000e+00 + + 4.69000000e-01 1.00000000e+00 + + 1.51000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 36-55 F 0.0000 0.0000 -1.0401 1.09300000e+00 1.00000000e+00 + + 3.64000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 56-60 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 + + 5.76000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 61-72 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 + + 4.91000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 73-90 D 0.0000 0.0000 1.0401 1.65400000e+00 1.00000000e+00 + + 4.69000000e-01 1.00000000e+00 + + 1.51000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 91-110F 0.0000 0.0000 1.0401 1.09300000e+00 1.00000000e+00 + + 3.64000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + +406 significant shell pairs computed in 0.187964 seconds +1 +2 +3 +4 +5 +8 +11 +14 +17 +23 +29 +35 +45 +55 +56 +57 +58 +59 +60 +63 +66 +69 +72 +78 +84 +90 +100 +Computed ERIs in 19.744720 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 7.477 seconds + + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 1 | -70.0472671895 | 1.502921 | 0.000848 | + | 2 | -132.8271402910 | 1.229608 | 0.167258 | + | 3 | -108.4876629063 | 0.143596 | 0.646515 | + | 4 | -108.9861007309 | 0.022406 | 0.684473 | + | 5 | -109.0217206132 | 0.010280 | 0.690036 | + | 6 | -109.0178981593 | 0.003795 | 0.692765 | + | 7 | -108.9897338456 | 0.000634 | 0.693675 | + | 8 | -108.9851382961 | 0.000062 | 0.693746 | + | 9 | -108.9849755036 | 0.000008 | 0.693748 | + | 10 | -108.9849995544 | 0.000001 | 0.693749 | + | 11 | -108.9849977582 | 0.000000 | 0.693749 | + | 12 | -108.9849986565 | 0.000000 | 0.693749 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -194.1277668560 + 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4.12270904 + 73 4.35349629 + 74 4.39827653 + 75 4.39827653 + 76 4.53833071 + 77 4.53833071 + 78 4.54909132 + 79 4.54909132 + 80 4.66272328 + 81 4.66272328 + 82 5.04131863 + 83 5.04131863 + 84 5.07575604 + 85 5.07575604 + 86 5.12529955 + 87 5.15643353 + 88 5.15643353 + 89 5.35807047 + 90 5.59119363 + 91 5.59119363 + 92 5.67314777 + 93 5.67314777 + 94 5.74010305 + 95 5.74010305 + 96 5.90557041 + 97 6.68076232 + 98 6.86512251 + 99 6.86512251 + 100 7.37512360 + 101 9.64076093 + 102 9.64076093 + 103 10.52553836 + 104 11.47401323 + 105 11.47401323 + 106 12.33172997 + 107 12.82443830 + 108 13.74457742 + 109 15.42106757 + 110 36.53373620 + + Total CPU time for RHF = 2.955 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 62.194 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 | -426.816668 | 13.476019 | 0.822632 | -415.730865 | + | 2 | -426.722044 | 13.587789 | 0.807754 | -415.746452 | + | 3 | -39.992971 | 4.648540 | 0.666868 | -36.893008 | + | 4 | -21.234760 | 1.489150 | 0.908443 | -19.881951 | + | 5 | -17.252588 | 0.963219 | 0.926916 | -16.359764 | + | 6 | -16.677647 | -0.446624 | 0.939236 | -17.097133 | + | 7 | -16.677647 | -0.446624 | 0.939236 | -17.097133 | + | 8 | 2.200228 | -0.099669 | 0.997000 | 2.100858 | + | 9 | 2.503523 | -0.204815 | 0.993417 | 2.300056 | + | 10 | 3.173319 | -0.583197 | 0.977854 | 2.603037 | + | 11 | 3.173319 | -0.583197 | 0.977854 | 2.603037 | + | 12 | 3.175477 | -0.182307 | 0.995155 | 2.994053 | + | 13 | 3.175477 | -0.182307 | 0.995155 | 2.994053 | + | 14 | 4.255549 | -0.155538 | 0.995840 | 4.100658 | + | 15 | 5.601536 | -0.929888 | 0.967551 | 4.701823 | + | 16 | 5.601536 | -0.929888 | 0.967551 | 4.701823 | + | 17 | 6.579592 | -0.203717 | 0.994041 | 6.377089 | + | 18 | 11.127203 | -0.406999 | 0.988801 | 10.724761 | + | 19 | 11.256288 | -0.595748 | 0.984632 | 10.669695 | + | 20 | 11.256288 | -0.595748 | 0.984632 | 10.669695 | + | 21 | 11.762978 | -0.661011 | 0.981591 | 11.114136 | + | 22 | 13.158608 | -0.588834 | 0.984589 | 12.578848 | + | 23 | 14.039207 | -0.791013 | 0.979240 | 13.264615 | + | 24 | 14.039207 | -0.791013 | 0.979240 | 13.264615 | + | 25 | 15.649716 | -0.983868 | 0.969096 | 14.696254 | + | 26 | 15.649716 | -0.983868 | 0.969096 | 14.696254 | + | 27 | 15.843519 | -0.503694 | 0.983820 | 15.347976 | + | 28 | 15.843519 | -0.503694 | 0.983820 | 15.347976 | + | 29 | 16.180629 | -0.736282 | 0.977305 | 15.461057 | + | 30 | 16.180629 | -0.736282 | 0.977305 | 15.461057 | + | 31 | 16.559522 | -0.588396 | 0.980765 | 15.982443 | + | 32 | 22.441711 | -0.583255 | 0.960659 | 21.881402 | + | 33 | 22.475481 | -0.772075 | 0.919807 | 21.765321 | + | 34 | 22.475481 | -0.772075 | 0.919807 | 21.765321 | + | 35 | 22.659633 | -1.609802 | 0.887851 | 21.230369 | + | 36 | 30.918510 | -2.038052 | 0.734428 | 29.421708 | + | 37 | 33.690870 | -1.563747 | 0.676922 | 32.632335 | + | 38 | 36.521450 | -1.804905 | 0.620525 | 35.401461 | + | 39 | 36.521450 | -1.804905 | 0.620525 | 35.401461 | + | 40 | 37.336539 | -1.613878 | 0.658298 | 36.274126 | + | 41 | 37.336539 | -1.613878 | 0.658298 | 36.274126 | + | 42 | 39.253108 | -1.674309 | 0.639834 | 38.181827 | + | 43 | 39.323914 | -1.728149 | 0.509363 | 38.443659 | + | 44 | 39.323914 | -1.728149 | 0.509363 | 38.443659 | + | 45 | 39.389415 | -2.919058 | 0.172161 | 38.886868 | + | 46 | 39.389415 | -2.919058 | 0.172161 | 38.886868 | + | 47 | 39.494857 | -2.066857 | 0.261400 | 38.954582 | + | 48 | 40.812198 | -4.454121 | 0.144338 | 40.169301 | + | 49 | 40.812198 | -4.454121 | 0.144338 | 40.169301 | + | 50 | 42.762380 | -1.832831 | 0.331898 | 42.154068 | + | 51 | 42.762380 | -1.832831 | 0.331898 | 42.154068 | + | 52 | 46.332258 | -2.119127 | 0.163540 | 45.985696 | + | 53 | 46.332258 | -2.119127 | 0.163540 | 45.985696 | + | 54 | 46.798533 | 0.194602 | 0.148184 | 46.827370 | + | 55 | 46.798533 | 0.194602 | 0.148184 | 46.827370 | + | 56 | 52.175152 | -1.222931 | 0.194773 | 51.936958 | + | 57 | 52.175152 | -1.222931 | 0.194773 | 51.936958 | + | 58 | 52.521644 | -1.347246 | 0.305549 | 52.109994 | + | 59 | 55.048387 | -2.111087 | 0.174947 | 54.679059 | + | 60 | 57.360932 | -0.774863 | 0.579991 | 56.911518 | + | 61 | 58.736032 | -2.033595 | 0.284453 | 58.157570 | + | 62 | 58.736032 | -2.033595 | 0.284453 | 58.157570 | + | 63 | 62.980620 | -5.557169 | 0.119453 | 62.316802 | + | 64 | 62.980620 | -5.557169 | 0.119453 | 62.316802 | + | 65 | 69.312712 | -2.124296 | 0.265645 | 68.748402 | + | 66 | 73.680883 | 0.931164 | 0.050072 | 73.727508 | + | 67 | 78.021974 | -0.666053 | 0.104890 | 77.952111 | + | 68 | 78.021974 | -0.666053 | 0.104890 | 77.952111 | + | 69 | 100.096705 | -0.444554 | 0.085262 | 100.058802 | + | 70 | 107.987788 | -2.026192 | 0.101144 | 107.782851 | + | 71 | 112.184627 | -4.314845 | 0.137925 | 111.589502 | + | 72 | 112.184627 | -4.314845 | 0.137925 | 111.589502 | + | 73 | 118.464668 | -5.266230 | 0.132925 | 117.764656 | + | 74 | 119.683200 | -1.202676 | 0.064162 | 119.606034 | + | 75 | 119.683200 | -1.202676 | 0.064162 | 119.606034 | + | 76 | 123.494269 | -0.610458 | 0.251665 | 123.340638 | + | 77 | 123.494269 | -0.610458 | 0.251665 | 123.340638 | + | 78 | 123.787080 | 5.243624 | 0.040222 | 123.997990 | + | 79 | 123.787080 | 5.243624 | 0.040222 | 123.997990 | + | 80 | 126.879163 | 1.939598 | 0.057852 | 126.991372 | + | 81 | 126.879163 | 1.939598 | 0.057852 | 126.991372 | + | 82 | 137.181267 | -2.469998 | 0.567200 | 135.780286 | + | 83 | 137.181267 | -2.469998 | 0.567200 | 135.780286 | + | 84 | 138.118357 | -2.848771 | 0.235945 | 137.446203 | + | 85 | 138.118357 | -2.848771 | 0.235945 | 137.446203 | + | 86 | 139.466505 | -3.747539 | 0.146522 | 138.917409 | + | 87 | 140.313703 | -3.101585 | 0.283440 | 139.434590 | + | 88 | 140.313703 | -3.101585 | 0.283440 | 139.434590 | + | 89 | 145.800524 | -25.279674 | 0.008585 | 145.583486 | + | 90 | 152.144128 | -2.338379 | 0.126024 | 151.849437 | + | 91 | 152.144128 | -2.338379 | 0.126024 | 151.849437 | + | 92 | 154.374214 | -3.934425 | 0.144364 | 153.806224 | + | 93 | 154.374214 | -3.934425 | 0.144364 | 153.806224 | + | 94 | 156.196160 | 2.325498 | 0.111493 | 156.455437 | + | 95 | 156.196160 | 2.325498 | 0.111493 | 156.455437 | + | 96 | 160.698756 | -4.373831 | 0.057707 | 160.446358 | + | 97 | 181.792802 | 10.208681 | 0.015761 | 181.953701 | + | 98 | 186.809499 | -6.590388 | 0.055532 | 186.443518 | + | 99 | 186.809499 | -6.590388 | 0.055532 | 186.443518 | + | 100 | 200.687335 | -2.460275 | 0.045144 | 200.576269 | + | 101 | 262.338467 | -1.446405 | 0.190781 | 262.062521 | + | 102 | 262.338467 | -1.446405 | 0.190781 | 262.062521 | + | 103 | 286.414487 | -0.431897 | 0.276770 | 286.294951 | + | 104 | 312.223803 | -5.040249 | 0.118550 | 311.626283 | + | 105 | 312.223803 | -5.040249 | 0.118550 | 311.626283 | + | 106 | 335.563465 | -2.873760 | 0.553523 | 333.972773 | + | 107 | 348.970741 | -4.660860 | 0.470640 | 346.777155 | + | 108 | 374.009002 | -1.099624 | 0.457246 | 373.506203 | + | 109 | 419.628623 | -1.533202 | 0.383430 | 419.040746 | + | 110 | 994.133598 | -3.647949 | 0.636008 | 991.813473 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -17.097133 + G0W0 LUMO energy (eV): 2.100858 + G0W0 HOMO-LUMO gap (eV): 19.197991 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.4937853558 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.4937853558 + Tr@RPA@G0W0 total energy = -109.4787840123 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.371413 | 10.106657 | + | 2 | 0.382767 | 10.415608 | + | 3 | 0.382767 | 10.415608 | + | 4 | 0.395136 | 10.752204 | + | 5 | 0.395136 | 10.752204 | + | 6 | 0.499625 | 13.595489 | + | 7 | 0.513649 | 13.977102 | + | 8 | 0.513649 | 13.977102 | + | 9 | 0.513722 | 13.979075 | + | 10 | 0.523437 | 14.243450 | + | 11 | 0.523437 | 14.243450 | + | 12 | 0.541584 | 14.737249 | + | 13 | 0.545867 | 14.853810 | + | 14 | 0.545867 | 14.853810 | + | 15 | 0.547935 | 14.910078 | + | 16 | 0.548769 | 14.932770 | + | 17 | 0.548769 | 14.932770 | + | 18 | 0.553800 | 15.069657 | + | 19 | 0.553800 | 15.069657 | + | 20 | 0.557224 | 15.162830 | + | 21 | 0.573244 | 15.598773 | + | 22 | 0.573244 | 15.598773 | + | 23 | 0.575021 | 15.647113 | + | 24 | 0.600313 | 16.335362 | + | 25 | 0.600313 | 16.335362 | + | 26 | 0.602134 | 16.384912 | + | 27 | 0.602134 | 16.384912 | + | 28 | 0.602406 | 16.392304 | + | 29 | 0.614806 | 16.729718 | + | 30 | 0.653629 | 17.786144 | + | 31 | 0.653629 | 17.786144 | + | 32 | 0.654789 | 17.817709 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 10.106657 eV + -------------------------------- + 6 -> 11 = 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 + + -------------------------------- + Excitation n. 3: 10.415608 eV + -------------------------------- + 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 + + -------------------------------- + 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 + + -------------------------------- + Excitation n. 6: 13.595489 eV + -------------------------------- + 5 -> 9 = -0.677970 + 5 -> 14 = 0.161774 + 5 -> 21 = -0.090594 + + -------------------------------- + Excitation n. 7: 13.977102 eV + -------------------------------- + 5 -> 13 = 0.204654 + 7 -> 9 = -0.640025 + 7 -> 14 = 0.184864 + 7 -> 21 = -0.110256 + + -------------------------------- + Excitation n. 8: 13.977102 eV + -------------------------------- + 5 -> 12 = 0.204654 + 6 -> 9 = -0.640025 + 6 -> 14 = 0.184864 + 6 -> 21 = -0.110256 + + -------------------------------- + Excitation n. 9: 13.979075 eV + -------------------------------- + 4 -> 9 = 0.130913 + 5 -> 8 = 0.625217 + 5 -> 17 = 0.165571 + 6 -> 10 = 0.166825 + 7 -> 11 = -0.166825 + + -------------------------------- + Excitation n. 10: 14.243450 eV + -------------------------------- + 5 -> 12 = 0.667515 + 5 -> 23 = 0.092702 + 6 -> 9 = 0.195625 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 19.197991 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 10.106657 9.655620 -0.451036 1.029347 + 2 10.415608 9.991963 -0.423645 1.030919 + 3 10.415608 9.991963 -0.423645 1.030919 + 4 10.752204 10.330634 -0.421570 1.030477 + 5 10.752204 10.330634 -0.421570 1.030477 + 6 13.595489 13.569422 -0.026068 1.003415 + 7 13.977102 13.936271 -0.040831 1.004492 + 8 13.977102 13.936271 -0.040831 1.004492 + 9 13.979075 13.912513 -0.066562 1.007646 + 10 14.243450 14.214166 -0.029285 1.002478 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | 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 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 9.500191 eV + -------------------------------- + 6 -> 10 = -0.381683 + 6 -> 15 = 0.321719 + 7 -> 11 = 0.381683 + 7 -> 16 = 0.321719 + + -------------------------------- + Excitation n. 2: 9.849905 eV + -------------------------------- + 5 -> 10 = 0.554735 + 5 -> 15 = -0.430938 + + -------------------------------- + Excitation n. 3: 9.849905 eV + -------------------------------- + 5 -> 11 = -0.554735 + 5 -> 16 = -0.430938 + + -------------------------------- + Excitation n. 4: 10.187661 eV + -------------------------------- + 6 -> 10 = -0.384758 + 6 -> 15 = 0.310903 + 7 -> 11 = -0.384758 + 7 -> 16 = -0.310903 + + -------------------------------- + Excitation n. 5: 10.187661 eV + -------------------------------- + 6 -> 11 = -0.384758 + 6 -> 16 = -0.310903 + 7 -> 10 = 0.384758 + 7 -> 15 = -0.310903 + + -------------------------------- + Excitation n. 6: 10.888821 eV + -------------------------------- + 6 -> 11 = 0.399210 + 6 -> 16 = 0.306562 + 7 -> 10 = 0.399210 + 7 -> 15 = -0.306562 + + -------------------------------- + Excitation n. 7: 12.899790 eV + -------------------------------- + 4 -> 10 = -0.501807 + 4 -> 15 = 0.409236 + 5 -> 12 = 0.255995 + 5 -> 23 = 0.084173 + + -------------------------------- + Excitation n. 8: 12.899791 eV + -------------------------------- + 4 -> 11 = 0.501807 + 4 -> 16 = 0.409236 + 5 -> 13 = 0.255995 + 5 -> 24 = -0.084173 + + -------------------------------- + Excitation n. 9: 13.184254 eV + -------------------------------- + 5 -> 9 = -0.670612 + 5 -> 14 = 0.162167 + 5 -> 21 = -0.128332 + + -------------------------------- + Excitation n. 10: 13.864022 eV + -------------------------------- + 5 -> 13 = 0.121886 + 7 -> 9 = -0.646369 + 7 -> 14 = 0.210489 + 7 -> 21 = -0.129219 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 19.197991 eV + --------------------------------------------------------------------------------------------------- + # 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 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + 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 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 358.810 seconds + + Total CPU time for QuAcK = 433.529 seconds +