****************************************************************************************** * 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 0.306747 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 73.907750 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 31.374 seconds Eigenvalue 1 is very small in Lowdin orthogonalization = 3.0307232925702400E-007 Eigenvalue 2 is very small in Lowdin orthogonalization = 3.2097561717951528E-007 ************************************************ | Restricted Hartree-Fock calculation | ************************************************ ---------------------------------------------------- | RHF calculation | ---------------------------------------------------- | # | HF energy | Conv | HL Gap | ---------------------------------------------------- | 1 | -47.2009841467 | 1.449079 | 0.000000 | | 2 | -91.7638263539 | 1.383516 | 0.252487 | | 3 | -76.0523003998 | 0.245319 | 0.205609 | | 4 | -76.5783350721 | 0.237979 | 0.205339 | | 5 | -76.6889720277 | 0.238282 | 0.180900 | | 6 | -77.2953251153 | 0.241130 | 0.241203 | | 7 | -78.0911249492 | 0.177450 | 0.438419 | | 8 | -76.8452324350 | 0.006319 | 0.440330 | | 9 | -76.8451950929 | 0.000876 | 0.439594 | | 10 | -76.8510295125 | 0.000082 | 0.439624 | | 11 | -76.8503757750 | 0.000015 | 0.439608 | | 12 | -76.8504168272 | 0.000002 | 0.439609 | | 13 | -76.8504144184 | 0.000000 | 0.439608 | | 14 | -76.8504153875 | 0.000000 | 0.439608 | ---------------------------------------------------- ----------------------------------------- Summary ----------------------------------------- One-electron energy = -151.6183791400 Kinetic energy = 76.6867996584 Potential energy = -228.3051787984 ----------------------------------------- Two-electron energy = 50.0214110966 Coulomb energy = 61.0022774768 Exchange energy = -10.9808663802 ----------------------------------------- Electronic energy = -101.5969680434 Nuclear repulsion = 24.7465526559 Hartree-Fock energy = -76.8504153875 ----------------------------------------- HF HOMO energy (eV) = -11.161904 HF LUMO energy (eV) = 0.800452 HF HOMO-LUMO gap (eV) = 11.962356 ----------------------------------------- --------------------------------------- MO coefficients 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0.00000000 -3.68363570 2.41447116 7.58871020 149 0.00000000 0.00000000 0.34037383 -0.38481072 -0.13179650 150 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 151 -0.00029335 0.05890677 0.00000000 0.00000000 0.00000000 152 0.00000000 0.00000000 0.34037383 -0.38481072 -0.13179650 153 0.05890677 0.00029335 0.00000000 0.00000000 0.00000000 154 0.00000000 0.00000000 -0.26436125 -0.46159958 -0.30554753 155 -0.00000000 0.00000000 1.63372134 1.62282365 -2.22636265 156 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 157 0.00037322 -0.07494604 0.00000000 0.00000000 0.00000000 158 -0.00000000 0.00000000 1.63372134 1.62282365 -2.22636265 159 -0.07494604 -0.00037322 0.00000000 0.00000000 0.00000000 160 0.00000000 0.00000000 0.50497948 -0.54006047 -1.26517201 --------------------------------------- MO energies --------------------------------------- 1 1 -11.24420825 2 -11.24048548 3 -1.02976636 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 0.19268632 20 0.25463350 21 0.26579917 22 0.27689065 23 0.27689065 24 0.30039768 25 0.30039768 26 0.33277102 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 0.45894194 38 0.55212830 39 0.57458450 40 0.57986237 41 0.57986237 42 0.68985359 43 0.70786395 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 0.90518848 54 1.01009050 55 1.01009050 56 1.01805723 57 1.02765825 58 1.02765825 59 1.03392662 60 1.05242325 61 1.05242325 62 1.14012322 63 1.14012322 64 1.18502345 65 1.19623726 66 1.19623726 67 1.20714234 68 1.20714234 69 1.21716209 70 1.29541819 71 1.29541819 72 1.29667010 73 1.29667010 74 1.34570200 75 1.41111405 76 1.52249367 77 1.53842587 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 1.97554128 88 2.03258985 89 2.03258985 90 2.08542764 91 2.08915770 92 2.08915770 93 2.19264038 94 2.34745299 95 2.41171119 96 2.41171119 97 2.90998787 98 3.05312357 99 3.13980181 100 3.13980181 101 3.17140813 102 3.17140813 103 3.26339356 104 3.34744700 105 3.34998717 106 3.34998717 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 4.94344204 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 8.48682951 153 9.31237921 154 9.48977787 155 9.65259228 156 9.90773476 157 9.90773476 158 11.57156032 159 35.19922001 160 36.75675591 Total CPU time for RHF = 10.908 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 362.623 seconds ************************************************ | One-shot G0W0 calculation | ************************************************ *** Quasiparticle energies obtained by linearization *** ------------------------------------------------------------- | RPA@G0W0 calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.440476 | 11.985974 | | 2 | 0.440476 | 11.985974 | | 3 | 0.442761 | 12.048136 | | 4 | 0.442761 | 12.048137 | | 5 | 0.502241 | 13.666665 | | 6 | 0.502786 | 13.681495 | | 7 | 0.504465 | 13.727203 | | 8 | 0.504465 | 13.727203 | | 9 | 0.505790 | 13.763238 | | 10 | 0.505790 | 13.763238 | | 11 | 0.512678 | 13.950676 | | 12 | 0.515188 | 14.018992 | | 13 | 0.515188 | 14.018992 | | 14 | 0.516663 | 14.059122 | | 15 | 0.521153 | 14.181303 | | 16 | 0.521153 | 14.181303 | | 17 | 0.545534 | 14.844725 | | 18 | 0.545534 | 14.844726 | | 19 | 0.599938 | 16.325141 | | 20 | 0.604082 | 16.437921 | | 21 | 0.604082 | 16.437922 | | 22 | 0.620913 | 16.895906 | | 23 | 0.620913 | 16.895906 | | 24 | 0.670783 | 18.252927 | | 25 | 0.670783 | 18.252927 | | 26 | 0.682306 | 18.566480 | | 27 | 0.682306 | 18.566480 | | 28 | 0.687083 | 18.696483 | | 29 | 0.689063 | 18.750349 | | 30 | 0.689063 | 18.750349 | | 31 | 0.697443 | 18.978400 | | 32 | 0.698165 | 18.998046 | ------------------------------------------------------------- ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- | # | 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 | 5.072687 | | 20 | 6.928930 | -0.575798 | 0.981167 | 6.363976 | | 21 | 7.232764 | -0.601517 | 0.979735 | 6.643436 | | 22 | 7.534578 | -0.340152 | 0.987791 | 7.198579 | | 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 | 18.771872 | -0.782327 | 0.933000 | 18.041961 | | 43 | 19.261959 | -0.773819 | 0.936266 | 18.537459 | | 44 | 21.732108 | -0.764234 | 0.813359 | 21.110512 | | 45 | 21.901954 | -1.280963 | 0.762313 | 20.925459 | | 46 | 21.901954 | -1.280963 | 0.762313 | 20.925459 | | 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 | 27.702748 | -1.605345 | 0.776289 | 26.456537 | | 57 | 27.964005 | -1.094256 | 0.769965 | 27.121466 | | 58 | 27.964005 | -1.094256 | 0.769965 | 27.121466 | | 59 | 28.134576 | -1.614177 | 0.609903 | 27.150085 | | 60 | 28.637895 | -3.553566 | 0.065585 | 28.404836 | | 61 | 28.637895 | -3.553566 | 0.065585 | 28.404836 | | 62 | 31.024333 | -0.749779 | 0.107716 | 30.943570 | | 63 | 31.024333 | -0.749779 | 0.107716 | 30.943570 | | 64 | 32.246131 | -2.009597 | 0.228579 | 31.786778 | | 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 | 33.120667 | -1.774981 | 0.335326 | 32.525471 | | 70 | 35.250124 | -1.286083 | 0.323412 | 34.834190 | | 71 | 35.250124 | -1.286083 | 0.323412 | 34.834190 | | 72 | 35.284191 | -0.910826 | 0.763386 | 34.588879 | | 73 | 35.284191 | -0.910826 | 0.763386 | 34.588879 | | 74 | 36.618417 | -0.902643 | 0.544453 | 36.126969 | | 75 | 38.398369 | -0.885090 | 0.557890 | 37.904586 | | 76 | 41.429163 | -1.932441 | 0.496490 | 40.469726 | | 77 | 41.862700 | -1.336149 | 0.108045 | 41.718336 | | 78 | 43.638992 | -2.177475 | 0.379515 | 42.812607 | | 79 | 43.638992 | -2.177475 | 0.379515 | 42.812607 | | 80 | 44.606275 | -1.744172 | 0.383725 | 43.936993 | | 81 | 44.606275 | -1.744172 | 0.383725 | 43.936993 | | 82 | 47.411500 | -2.033365 | 0.171685 | 47.062402 | | 83 | 52.007975 | -2.690907 | 0.128120 | 51.663217 | | 84 | 52.007975 | -2.690907 | 0.128120 | 51.663217 | | 85 | 52.303292 | -1.545331 | 0.118291 | 52.120493 | | 86 | 52.303292 | -1.545331 | 0.118291 | 52.120493 | | 87 | 53.757216 | -1.845489 | 0.185194 | 53.415443 | | 88 | 55.309587 | -1.372123 | 0.095577 | 55.178444 | | 89 | 55.309587 | -1.372123 | 0.095577 | 55.178444 | | 90 | 56.747376 | -1.809279 | 0.109545 | 56.549179 | | 91 | 56.848877 | -1.285748 | 0.306730 | 56.454499 | | 92 | 56.848877 | -1.285748 | 0.306730 | 56.454499 | | 93 | 59.664784 | -1.580378 | 0.142994 | 59.438799 | | 94 | 63.877449 | -2.400116 | 0.155353 | 63.504585 | | 95 | 65.626004 | -2.619054 | 0.145337 | 65.245358 | | 96 | 65.626004 | -2.619055 | 0.145337 | 65.245358 | | 97 | 79.184803 | -1.308966 | 0.178199 | 78.951547 | | 98 | 83.079724 | -2.092689 | 0.160305 | 82.744255 | | 99 | 85.438359 | -3.027993 | 0.080389 | 85.194941 | | 100 | 85.438359 | -3.027992 | 0.080389 | 85.194941 | | 101 | 86.298411 | 1.073707 | 0.067615 | 86.371009 | | 102 | 86.298411 | 1.073707 | 0.067615 | 86.371009 | | 103 | 88.801462 | -3.236444 | 0.052150 | 88.632681 | | 104 | 91.088673 | -1.839819 | 0.126362 | 90.856189 | | 105 | 91.157794 | -3.401213 | 0.144702 | 90.665631 | | 106 | 91.157794 | -3.401213 | 0.144702 | 90.665631 | | 107 | 91.482152 | -1.898390 | 0.458275 | 90.612167 | | 108 | 91.482152 | -1.898390 | 0.458275 | 90.612167 | | 109 | 93.654490 | -1.478005 | 0.139294 | 93.448612 | | 110 | 93.654490 | -1.478005 | 0.139294 | 93.448612 | | 111 | 95.921005 | -3.089724 | 0.158399 | 95.431595 | | 112 | 95.921005 | -3.089724 | 0.158399 | 95.431595 | | 113 | 97.045842 | -1.076714 | 0.121380 | 96.915150 | | 114 | 97.197632 | -2.861223 | 0.124091 | 96.842579 | | 115 | 97.197632 | -2.861223 | 0.124091 | 96.842579 | | 116 | 100.587747 | -0.874981 | 0.129905 | 100.474082 | | 117 | 100.587747 | -0.874981 | 0.129905 | 100.474082 | | 118 | 101.641027 | -3.180851 | 0.149172 | 101.166534 | | 119 | 103.970594 | -1.180973 | 0.109202 | 103.841629 | | 120 | 103.970594 | -1.180973 | 0.109202 | 103.841629 | | 121 | 104.272330 | -3.137694 | 0.086741 | 104.000163 | | 122 | 109.771221 | -6.425260 | 0.053030 | 109.430491 | | 123 | 109.771221 | -6.425260 | 0.053030 | 109.430491 | | 124 | 111.891311 | -14.202131 | 0.014031 | 111.692045 | | 125 | 111.891311 | -14.202131 | 0.014031 | 111.692045 | | 126 | 113.485525 | -1.740152 | 0.149477 | 113.225413 | | 127 | 113.485525 | -1.740152 | 0.149477 | 113.225413 | | 128 | 113.819965 | -2.728644 | 0.139803 | 113.438493 | | 129 | 114.170681 | -1.128456 | 0.195973 | 113.949535 | | 130 | 127.238939 | -7.602335 | 0.030489 | 127.007151 | | 131 | 127.290961 | -2.829416 | 0.130961 | 126.920417 | | 132 | 127.290961 | -2.829416 | 0.130961 | 126.920417 | | 133 | 131.542155 | -3.071369 | 0.126539 | 131.153506 | | 134 | 131.542155 | -3.071369 | 0.126539 | 131.153506 | | 135 | 134.517910 | -5.639192 | 0.068331 | 134.132578 | | 136 | 137.807596 | -2.660471 | 0.138429 | 137.439310 | | 137 | 137.807596 | -2.660471 | 0.138429 | 137.439310 | | 138 | 138.974941 | -3.051467 | 0.211849 | 138.328489 | | 139 | 138.974941 | -3.051467 | 0.211849 | 138.328489 | | 140 | 152.512858 | -3.821562 | 0.049895 | 152.322180 | | 141 | 157.369097 | -1.136118 | 0.163393 | 157.183463 | | 142 | 160.539980 | -3.398690 | 0.046265 | 160.382740 | | 143 | 160.539980 | -3.398690 | 0.046265 | 160.382740 | | 144 | 167.578880 | -2.328468 | 0.114148 | 167.313090 | | 145 | 168.688038 | -1.278241 | 0.076248 | 168.590574 | | 146 | 185.910546 | -7.302001 | 0.034353 | 185.659702 | | 147 | 185.910546 | -7.302001 | 0.034353 | 185.659702 | | 148 | 195.556036 | 0.557786 | 0.050245 | 195.584061 | | 149 | 207.434487 | -0.662681 | 0.272829 | 207.253688 | | 150 | 207.434487 | -0.662681 | 0.272829 | 207.253688 | | 151 | 228.321790 | 0.120596 | 0.174131 | 228.342790 | | 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 | 4.348770 | 0.030945 | 269.737767 | | 157 | 269.603195 | 4.348770 | 0.030945 | 269.737767 | | 158 | 314.878195 | -7.092733 | 0.045480 | 314.555620 | | 159 | 957.819563 | -6.398271 | 0.880708 | 952.184555 | | 160 | 1000.202274 | -9.038341 | 0.153704 | 998.813047 | ------------------------------------------------------------------------------- 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) = -0.4612267759 Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 Tr@RPA@G0W0 correlation energy = -0.4612267759 Tr@RPA@G0W0 total energy = -77.3116421634 ------------------------------------------------------------------------------- ------------------------------------------------------------- | 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 | 8.478459 | | 5 | 0.311578 | 8.478459 | | 6 | 0.329736 | 8.972566 | | 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 -> 12 = 0.297155 6 -> 13 = 0.097174 6 -> 17 = 0.118658 6 -> 18 = -0.362825 6 -> 34 = 0.071618 7 -> 12 = -0.097174 7 -> 13 = 0.297155 7 -> 17 = 0.362825 7 -> 18 = 0.118658 7 -> 33 = 0.071618 -------------------------------- Excitation n. 3: 7.743470 eV -------------------------------- 6 -> 12 = -0.097174 6 -> 13 = 0.297155 6 -> 17 = 0.362825 6 -> 18 = 0.118658 6 -> 33 = 0.071618 7 -> 12 = -0.297155 7 -> 13 = -0.097174 7 -> 17 = -0.118658 7 -> 18 = 0.362825 7 -> 34 = -0.071618 -------------------------------- Excitation n. 4: 8.478459 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: 8.972566 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 -> 11 = -0.490958 7 -> 10 = 0.490959 -------------------------------- Excitation n. 9: 9.530892 eV -------------------------------- 6 -> 10 = 0.490959 7 -> 11 = 0.490959 -------------------------------- 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 8.478459 8.457168 -0.021291 1.002577 5 8.478459 8.457168 -0.021291 1.002577 6 8.972566 8.952404 -0.020162 1.002032 7 8.972566 8.952404 -0.020162 1.002032 8 9.530892 9.496186 -0.034706 1.004342 9 9.530892 9.496186 -0.034706 1.004342 10 9.569764 9.536498 -0.033266 1.004133 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: triplet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.214302 | 5.831442 | | 2 | 0.244024 | 6.640243 | | 3 | 0.244024 | 6.640243 | | 4 | 0.270790 | 7.368579 | | 5 | 0.304625 | 8.289277 | | 6 | 0.304625 | 8.289278 | | 7 | 0.324817 | 8.838733 | | 8 | 0.324817 | 8.838733 | | 9 | 0.337960 | 9.196355 | | 10 | 0.345026 | 9.388628 | | 11 | 0.345026 | 9.388628 | | 12 | 0.351682 | 9.569764 | | 13 | 0.353712 | 9.624984 | | 14 | 0.353712 | 9.624985 | | 15 | 0.387549 | 10.545752 | | 16 | 0.391608 | 10.656190 | | 17 | 0.391608 | 10.656190 | | 18 | 0.391958 | 10.665720 | | 19 | 0.391958 | 10.665720 | | 20 | 0.396189 | 10.780844 | | 21 | 0.405250 | 11.027403 | | 22 | 0.405250 | 11.027403 | | 23 | 0.436680 | 11.882663 | | 24 | 0.436680 | 11.882663 | | 25 | 0.459838 | 12.512833 | | 26 | 0.459838 | 12.512833 | | 27 | 0.466429 | 12.692190 | | 28 | 0.466429 | 12.692190 | | 29 | 0.473334 | 12.880062 | | 30 | 0.473334 | 12.880062 | | 31 | 0.478662 | 13.025047 | | 32 | 0.478662 | 13.025047 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 5.831442 eV -------------------------------- 6 -> 13 = 0.255129 6 -> 17 = 0.410518 6 -> 33 = 0.127865 7 -> 12 = 0.255129 7 -> 18 = -0.410518 7 -> 34 = 0.127865 -------------------------------- Excitation n. 2: 6.640243 eV -------------------------------- 6 -> 12 = -0.249977 6 -> 13 = -0.109424 6 -> 17 = -0.161711 6 -> 18 = 0.369406 6 -> 34 = -0.100412 7 -> 12 = 0.109424 7 -> 13 = -0.249977 7 -> 17 = -0.369406 7 -> 18 = -0.161711 7 -> 33 = -0.100412 -------------------------------- Excitation n. 3: 6.640243 eV -------------------------------- 6 -> 12 = -0.109424 6 -> 13 = 0.249977 6 -> 17 = 0.369406 6 -> 18 = 0.161711 6 -> 33 = 0.100412 7 -> 12 = -0.249977 7 -> 13 = -0.109424 7 -> 17 = -0.161711 7 -> 18 = 0.369406 7 -> 34 = -0.100412 -------------------------------- Excitation n. 4: 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. 5: 8.289277 eV -------------------------------- 7 -> 8 = -0.595313 7 -> 14 = -0.194855 7 -> 16 = -0.301484 7 -> 21 = -0.071020 7 -> 26 = 0.092718 -------------------------------- Excitation n. 6: 8.289278 eV -------------------------------- 6 -> 8 = -0.595313 6 -> 14 = -0.194855 6 -> 16 = -0.301484 6 -> 21 = -0.071020 6 -> 26 = 0.092718 -------------------------------- Excitation n. 7: 8.838733 eV -------------------------------- 7 -> 9 = -0.565346 7 -> 15 = 0.376373 7 -> 20 = -0.179770 -------------------------------- Excitation n. 8: 8.838733 eV -------------------------------- 6 -> 9 = 0.565346 6 -> 15 = -0.376373 6 -> 20 = 0.179770 -------------------------------- Excitation n. 9: 9.196355 eV -------------------------------- 6 -> 10 = 0.485906 6 -> 35 = 0.093869 7 -> 11 = -0.485906 7 -> 36 = 0.093869 -------------------------------- Excitation n. 10: 9.388628 eV -------------------------------- 6 -> 10 = -0.396193 6 -> 11 = 0.287163 7 -> 10 = -0.287164 7 -> 11 = -0.396193 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 12.276779 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 5.831442 5.319658 -0.511784 1.030719 2 6.640243 6.234391 -0.405851 1.027990 3 6.640243 6.234391 -0.405851 1.027990 4 7.368579 7.053010 -0.315568 1.025609 5 8.289277 8.252210 -0.037068 1.003588 6 8.289278 8.252210 -0.037068 1.003588 7 8.838733 8.795647 -0.043086 1.003341 8 8.838733 8.795648 -0.043086 1.003341 9 9.196355 9.138384 -0.057971 1.005694 10 9.388628 9.344283 -0.044345 1.004768 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.3400676520 Tr@BSE@G0W0 correlation energy (triplet) = -0.0912164132 Tr@BSE@G0W0 correlation energy = -0.4312840652 Tr@BSE@G0W0 total energy = -77.2816994527 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 1500.047 seconds Total CPU time for QuAcK = 1910.477 seconds