****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 7 Number of spin-down electron 7 Total number of electron 14 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 7.0000000000 Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200 Atom n. 2 Z = 7.0000000000 Atom coordinates: 0.0000000000 0.0000000000 1.0400863200 ------------------ Nuclear repulsion energy = 23.5557371815 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 15 ------------------ s-type shell with K = 9 Exponents Contraction 45840.0000000000 0.0000920000 6868.0000000000 0.0007170000 1563.0000000000 0.0037490000 442.4000000000 0.0155320000 144.3000000000 0.0531460000 52.1800000000 0.1467870000 20.3400000000 0.3046630000 8.3810000000 0.3976840000 3.5290000000 0.2176410000 s-type shell with K = 9 Exponents Contraction 45840.0000000000 -0.0000200000 6868.0000000000 -0.0001590000 1563.0000000000 -0.0008240000 442.4000000000 -0.0034780000 144.3000000000 -0.0119660000 52.1800000000 -0.0353880000 20.3400000000 -0.0800770000 8.3810000000 -0.1467220000 3.5290000000 -0.1163600000 s-type shell with K = 1 Exponents Contraction 1.0540000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.4118000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1552000000 1.0000000000 p-type shell with K = 3 Exponents Contraction 49.3300000000 0.0055330000 11.3700000000 0.0379620000 3.4350000000 0.1490280000 p-type shell with K = 1 Exponents Contraction 1.1820000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.4173000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1428000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.8370000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.9680000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.3350000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 2.0270000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 0.6850000000 1.0000000000 g-type shell with K = 1 Exponents Contraction 1.4270000000 1.0000000000 ------------------ Atom n. 2 number of shells 15 ------------------ s-type shell with K = 9 Exponents Contraction 45840.0000000000 0.0000920000 6868.0000000000 0.0007170000 1563.0000000000 0.0037490000 442.4000000000 0.0155320000 144.3000000000 0.0531460000 52.1800000000 0.1467870000 20.3400000000 0.3046630000 8.3810000000 0.3976840000 3.5290000000 0.2176410000 s-type shell with K = 9 Exponents Contraction 45840.0000000000 -0.0000200000 6868.0000000000 -0.0001590000 1563.0000000000 -0.0008240000 442.4000000000 -0.0034780000 144.3000000000 -0.0119660000 52.1800000000 -0.0353880000 20.3400000000 -0.0800770000 8.3810000000 -0.1467220000 3.5290000000 -0.1163600000 s-type shell with K = 1 Exponents Contraction 1.0540000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.4118000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1552000000 1.0000000000 p-type shell with K = 3 Exponents Contraction 49.3300000000 0.0055330000 11.3700000000 0.0379620000 3.4350000000 0.1490280000 p-type shell with K = 1 Exponents Contraction 1.1820000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.4173000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1428000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.8370000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.9680000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.3350000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 2.0270000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 0.6850000000 1.0000000000 g-type shell with K = 1 Exponents Contraction 1.4270000000 1.0000000000 ------------------ Number of shells 30 ------------------ ------------------ Number of basis functions 140 ------------------ Nuclear Coordinates (Angstrom) ------------------------------ ----------------------------------------------------------------------- Center Atomic Element Coordinates (Angstroms) Number X Y Z ----------------------------------------------------------------------- 1 7 N 0.000000 0.000000 -0.550390 2 7 N 0.000000 0.000000 0.550390 ----------------------------------------------------------------------- Nuclear repulsion : 23.555735477 Atomic Basis set ---------------- ----------------------------------------------------------------------- # Angular Coordinates (Bohr) Exponents Coefficients Momentum X Y Z ----------------------------------------------------------------------- 1-5 S 0.0000 0.0000 -1.0401 4.58400000e+04 9.20000000e-05 6.86800000e+03 7.17000000e-04 1.56300000e+03 3.74900000e-03 4.42400000e+02 1.55320000e-02 1.44300000e+02 5.31460000e-02 5.21800000e+01 1.46787000e-01 2.03400000e+01 3.04663000e-01 8.38100000e+00 3.97684000e-01 3.52900000e+00 2.17641000e-01 4.58400000e+04 -2.00000000e-05 6.86800000e+03 -1.59000000e-04 1.56300000e+03 -8.24000000e-04 4.42400000e+02 -3.47800000e-03 1.44300000e+02 -1.19660000e-02 5.21800000e+01 -3.53880000e-02 2.03400000e+01 -8.00770000e-02 8.38100000e+00 -1.46722000e-01 3.52900000e+00 -1.16360000e-01 1.05400000e+00 1.00000000e+00 4.11800000e-01 1.00000000e+00 1.55200000e-01 1.00000000e+00 ----------------------------------------------------------------------- 6-17 P 0.0000 0.0000 -1.0401 4.93300000e+01 5.53300000e-03 1.13700000e+01 3.79620000e-02 3.43500000e+00 1.49028000e-01 1.18200000e+00 1.00000000e+00 4.17300000e-01 1.00000000e+00 1.42800000e-01 1.00000000e+00 ----------------------------------------------------------------------- 18-35 D 0.0000 0.0000 -1.0401 2.83700000e+00 1.00000000e+00 9.68000000e-01 1.00000000e+00 3.35000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 36-55 F 0.0000 0.0000 -1.0401 2.02700000e+00 1.00000000e+00 6.85000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 56-70 G 0.0000 0.0000 -1.0401 1.42700000e+00 1.00000000e+00 ----------------------------------------------------------------------- 71-75 S 0.0000 0.0000 1.0401 4.58400000e+04 9.20000000e-05 6.86800000e+03 7.17000000e-04 1.56300000e+03 3.74900000e-03 4.42400000e+02 1.55320000e-02 1.44300000e+02 5.31460000e-02 5.21800000e+01 1.46787000e-01 2.03400000e+01 3.04663000e-01 8.38100000e+00 3.97684000e-01 3.52900000e+00 2.17641000e-01 4.58400000e+04 -2.00000000e-05 6.86800000e+03 -1.59000000e-04 1.56300000e+03 -8.24000000e-04 4.42400000e+02 -3.47800000e-03 1.44300000e+02 -1.19660000e-02 5.21800000e+01 -3.53880000e-02 2.03400000e+01 -8.00770000e-02 8.38100000e+00 -1.46722000e-01 3.52900000e+00 -1.16360000e-01 1.05400000e+00 1.00000000e+00 4.11800000e-01 1.00000000e+00 1.55200000e-01 1.00000000e+00 ----------------------------------------------------------------------- 76-87 P 0.0000 0.0000 1.0401 4.93300000e+01 5.53300000e-03 1.13700000e+01 3.79620000e-02 3.43500000e+00 1.49028000e-01 1.18200000e+00 1.00000000e+00 4.17300000e-01 1.00000000e+00 1.42800000e-01 1.00000000e+00 ----------------------------------------------------------------------- 88-105D 0.0000 0.0000 1.0401 2.83700000e+00 1.00000000e+00 9.68000000e-01 1.00000000e+00 3.35000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 106-125F 0.0000 0.0000 1.0401 2.02700000e+00 1.00000000e+00 6.85000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 126-140G 0.0000 0.0000 1.0401 1.42700000e+00 1.00000000e+00 ----------------------------------------------------------------------- 465 significant shell pairs computed in 0.597691 seconds 1 2 3 4 5 8 11 14 17 23 29 35 45 55 70 71 72 73 74 75 78 81 84 87 93 99 105 115 125 Computed ERIs in 47.332472 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 16.200 seconds ************************************************ | Restricted Hartree-Fock calculation | ************************************************ ---------------------------------------------------- | RHF calculation | ---------------------------------------------------- | # | HF energy | Conv | HL Gap | ---------------------------------------------------- | 1 | -77.8573567828 | 1.569834 | 0.004267 | | 2 | -125.0130109465 | 1.152733 | 0.229183 | | 3 | -108.4915724871 | 0.153661 | 0.746109 | | 4 | -108.9061062401 | 0.035604 | 0.763479 | | 5 | -108.9793128092 | 0.004943 | 0.762458 | | 6 | -108.9932664776 | 0.000872 | 0.762879 | | 7 | -108.9909808387 | 0.000099 | 0.762853 | | 8 | -108.9907748977 | 0.000018 | 0.762848 | | 9 | -108.9907372921 | 0.000001 | 0.762848 | | 10 | -108.9907409861 | 0.000000 | 0.762848 | | 11 | -108.9907396024 | 0.000000 | 0.762848 | ---------------------------------------------------- ----------------------------------------- Summary ----------------------------------------- One-electron energy = -194.1503256020 Kinetic energy = 108.7470778654 Potential energy = -302.8974034674 ----------------------------------------- Two-electron energy = 61.6038488182 Coulomb energy = 74.7043365433 Exchange energy = -13.1004877251 ----------------------------------------- Electronic energy = -132.5464767839 Nuclear repulsion = 23.5557371815 Hartree-Fock energy = -108.9907396024 ----------------------------------------- HF 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0.00000000 97 -2.09316965 2.31457983 -0.76502213 -13.83439294 -14.31875563 98 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 99 -5.23543582 3.78432280 -1.84787940 -13.15166141 -12.59960923 100 1.08409368 -0.46767108 0.60973319 -2.74665241 -4.20056904 101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 103 1.08409368 -0.46767108 0.60973319 -2.74665241 -4.20056904 104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 105 -0.59822695 -0.63870082 2.64749866 -2.99013474 -1.58878084 106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 107 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 108 -0.78130998 -1.70957860 3.36850491 -0.17719151 -0.04605668 109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 110 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 111 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 112 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 113 -0.78130998 -1.70957860 3.36850491 -0.17719151 -0.04605668 114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 115 -1.30007970 -3.63702438 7.06444117 -0.26196959 -0.48859236 116 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 118 -1.03325423 -0.92480174 3.26304609 -0.06866315 0.88030835 119 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 121 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 122 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 123 -1.03325423 -0.92480174 3.26304609 -0.06866315 0.88030835 124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 125 -1.39969356 -2.10852456 5.92069071 -0.08150095 1.15298567 126 3.48404327 -3.25046103 0.89988370 3.28454038 3.07850924 127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 128 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 129 2.04004685 -1.90327509 0.52691794 1.92322992 1.80259043 130 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 131 2.52788802 -2.03969243 1.07399806 1.88373473 1.48420589 132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 134 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 136 3.48404327 -3.25046103 0.89988370 3.28454038 3.07850924 137 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 138 2.52788802 -2.03969243 1.07399806 1.88373473 1.48420589 139 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 140 4.50340798 -4.30732219 2.97131685 2.81404571 2.66733815 --------------------------------------- MO energies --------------------------------------- 1 1 -15.68396475 2 -15.68048601 3 -1.46844883 4 -0.77986223 5 -0.63374237 6 -0.61240493 7 -0.61240493 8 0.15044284 9 0.15044284 10 0.28231680 11 0.28262714 12 0.35210103 13 0.35210104 14 0.39451201 15 0.51263021 16 0.51263021 17 0.57806923 18 0.76526566 19 0.76526566 20 0.88027718 21 1.04679417 22 1.04679417 23 1.09154321 24 1.13180323 25 1.13180323 26 1.24846056 27 1.26461523 28 1.34597195 29 1.34597195 30 1.35268426 31 1.35268426 32 1.59831455 33 1.66763010 34 1.69606865 35 1.69606865 36 2.45438663 37 2.45438663 38 2.51861590 39 2.51861590 40 2.63992239 41 2.67267011 42 2.67267011 43 2.72309940 44 2.94948633 45 2.94948633 46 2.96393555 47 2.96393555 48 2.98576369 49 2.98576369 50 3.04837104 51 3.10433808 52 3.10433808 53 3.15154816 54 3.15154816 55 3.25595520 56 3.40460949 57 3.40910618 58 3.40910618 59 3.48035534 60 3.61402551 61 3.61402551 62 3.69711132 63 3.69711132 64 4.64440287 65 4.68314943 66 4.93401542 67 4.93401542 68 6.08942686 69 6.61299437 70 6.65539587 71 6.65539587 72 6.89890589 73 6.94578642 74 6.94578642 75 7.03382554 76 7.03382554 77 7.29171558 78 7.29171558 79 7.31635567 80 7.34082656 81 7.34082656 82 7.68543480 83 7.68543480 84 8.18331815 85 8.18331815 86 8.30719002 87 8.64272992 88 8.64272992 89 8.69453020 90 8.69453020 91 8.71379632 92 8.71379632 93 8.77819927 94 8.77819927 95 8.79706974 96 8.79706974 97 8.90606728 98 8.90606728 99 8.93174474 100 8.97638893 101 8.97638893 102 8.98944632 103 8.98944632 104 8.99897054 105 9.03039183 106 9.36435765 107 9.36435765 108 9.87770104 109 9.87770104 110 10.30335578 111 10.30335578 112 10.47570828 113 10.47570828 114 10.49519720 115 10.52187164 116 10.52187164 117 11.21437524 118 11.21437524 119 11.53404647 120 11.88648032 121 11.88648032 122 12.41147005 123 12.41147005 124 13.74015438 125 15.25797188 126 15.66154391 127 17.13122634 128 18.14621616 129 18.14621616 130 20.66190097 131 25.90565003 132 25.90565003 133 26.66019242 134 26.66019242 135 27.27831532 136 28.17434486 137 28.31339021 138 29.20148243 139 80.02880108 140 84.75153432 Total CPU time for RHF = 4.916 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 180.963 seconds ************************************************ | One-shot G0W0 calculation | ************************************************ *** Quasiparticle energies obtained by linearization *** ------------------------------------------------------------- | RPA@G0W0 calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.762848 | 20.758145 | | 2 | 0.800537 | 21.783717 | | 3 | 0.800537 | 21.783717 | | 4 | 0.831235 | 22.619053 | | 5 | 0.831235 | 22.619053 | | 6 | 0.900735 | 24.510251 | | 7 | 0.900735 | 24.510251 | | 8 | 0.907389 | 24.691306 | | 9 | 0.907389 | 24.691306 | | 10 | 0.929400 | 25.290271 | | 11 | 0.937387 | 25.507600 | | 12 | 0.938105 | 25.527144 | | 13 | 0.964506 | 26.245544 | | 14 | 0.975923 | 26.556211 | | 15 | 0.975923 | 26.556211 | | 16 | 0.993877 | 27.044765 | | 17 | 0.993877 | 27.044765 | | 18 | 0.999018 | 27.184668 | | 19 | 0.999018 | 27.184668 | | 20 | 1.019332 | 27.737424 | | 21 | 1.024775 | 27.885545 | | 22 | 1.024775 | 27.885545 | | 23 | 1.046092 | 28.465601 | | 24 | 1.079968 | 29.387436 | | 25 | 1.119073 | 30.451524 | | 26 | 1.125035 | 30.613765 | | 27 | 1.136491 | 30.925495 | | 28 | 1.136491 | 30.925495 | | 29 | 1.144327 | 31.138729 | | 30 | 1.144327 | 31.138729 | | 31 | 1.164351 | 31.683593 | | 32 | 1.164351 | 31.683593 | ------------------------------------------------------------- ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | ------------------------------------------------------------------------------- | 1 | -426.782419 | 12.954977 | 0.828663 | -416.047105 | | 2 | -426.687758 | 12.957809 | 0.826078 | -415.983593 | | 3 | -39.958528 | 4.439919 | 0.718100 | -36.770222 | | 4 | -21.221132 | 1.325751 | 0.909757 | -20.015021 | | 5 | -17.245008 | 0.777205 | 0.928048 | -16.523725 | | 6 | -16.664387 | -0.619706 | 0.940437 | -17.247182 | | 7 | -16.664387 | -0.619706 | 0.940437 | -17.247182 | | 8 | 4.093758 | -1.346594 | 0.955517 | 2.807065 | | 9 | 4.093758 | -1.346594 | 0.955517 | 2.807066 | | 10 | 7.682231 | -0.669396 | 0.981882 | 7.024964 | | 11 | 7.690676 | -0.489454 | 0.986988 | 7.207591 | | 12 | 9.581157 | -0.690178 | 0.984360 | 8.901774 | | 13 | 9.581157 | -0.690178 | 0.984360 | 8.901774 | | 14 | 10.735219 | -0.524917 | 0.986753 | 10.217255 | | 15 | 13.949379 | -1.290979 | 0.964731 | 12.703931 | | 16 | 13.949379 | -1.290979 | 0.964731 | 12.703931 | | 17 | 15.730065 | -0.588677 | 0.982800 | 15.151513 | | 18 | 20.823939 | -1.297298 | 0.961883 | 19.576091 | | 19 | 20.823939 | -1.297298 | 0.961883 | 19.576091 | | 20 | 23.953562 | -2.165711 | 0.947627 | 21.901277 | | 21 | 28.484720 | -3.105732 | 0.430236 | 27.148523 | | 22 | 28.484720 | -3.105732 | 0.430236 | 27.148523 | | 23 | 29.702404 | -1.484700 | 0.950333 | 28.291444 | | 24 | 30.797935 | -3.575379 | 0.243302 | 29.928039 | | 25 | 30.797935 | -3.575379 | 0.243302 | 29.928039 | | 26 | 33.972342 | -1.843804 | 0.717266 | 32.649845 | | 27 | 34.411933 | -2.459074 | 0.734402 | 32.605984 | | 28 | 36.625762 | -2.998083 | 0.561058 | 34.943664 | | 29 | 36.625762 | -2.998083 | 0.561058 | 34.943664 | | 30 | 36.808413 | -1.585247 | 0.761148 | 35.601806 | | 31 | 36.808413 | -1.585247 | 0.761148 | 35.601806 | | 32 | 43.492354 | -1.762187 | 0.221448 | 43.102122 | | 33 | 45.378526 | -1.569419 | 0.759173 | 44.187065 | | 34 | 46.152379 | -1.030874 | 0.528388 | 45.607678 | | 35 | 46.152379 | -1.030874 | 0.528388 | 45.607678 | | 36 | 66.787262 | -3.958673 | 0.330892 | 65.477368 | | 37 | 66.787262 | -3.958673 | 0.330892 | 65.477368 | | 38 | 68.535029 | -7.255414 | 0.054004 | 68.143205 | | 39 | 68.535029 | -7.255414 | 0.054004 | 68.143205 | | 40 | 71.835947 | -3.901008 | 0.136566 | 71.303201 | | 41 | 72.727058 | 0.952393 | 0.094345 | 72.816912 | | 42 | 72.727058 | 0.952393 | 0.094345 | 72.816912 | | 43 | 74.099309 | -2.205921 | 0.502138 | 72.991632 | | 44 | 80.259611 | 0.340158 | 0.242594 | 80.342131 | | 45 | 80.259611 | 0.340158 | 0.242594 | 80.342131 | | 46 | 80.652794 | -3.305636 | 0.239169 | 79.862189 | | 47 | 80.652794 | -3.305636 | 0.239169 | 79.862189 | | 48 | 81.246768 | -2.172793 | 0.289103 | 80.618607 | | 49 | 81.246768 | -2.172793 | 0.289103 | 80.618607 | | 50 | 82.950401 | -2.202855 | 0.299607 | 82.290410 | | 51 | 84.473342 | -4.417711 | 0.355782 | 82.901601 | | 52 | 84.473342 | -4.417711 | 0.355782 | 82.901601 | | 53 | 85.757994 | -3.015453 | 0.220027 | 85.094513 | | 54 | 85.757994 | -3.015453 | 0.220027 | 85.094513 | | 55 | 88.599054 | -3.184994 | 0.211532 | 87.925324 | | 56 | 92.644143 | -0.850228 | 0.116045 | 92.545479 | | 57 | 92.766504 | -3.807269 | 0.197225 | 92.015617 | | 58 | 92.766504 | -3.807269 | 0.197225 | 92.015617 | | 59 | 94.705293 | -0.056547 | 0.205617 | 94.693666 | | 60 | 98.342643 | -2.438958 | 0.298299 | 97.615105 | | 61 | 98.342643 | -2.438958 | 0.298299 | 97.615105 | | 62 | 100.603523 | -3.970694 | 0.174164 | 99.911972 | | 63 | 100.603523 | -3.970694 | 0.174164 | 99.911972 | | 64 | 126.380639 | 3.184118 | 0.034606 | 126.490830 | | 65 | 127.434987 | -0.608785 | 0.110219 | 127.367887 | | 66 | 134.261398 | -0.148505 | 0.044462 | 134.254795 | | 67 | 134.261398 | -0.148505 | 0.044462 | 134.254795 | | 68 | 165.701745 | 3.014582 | 0.030082 | 165.792430 | | 69 | 179.948743 | -6.601269 | 0.027372 | 179.768054 | | 70 | 181.102546 | -3.234592 | 0.145486 | 180.631960 | | 71 | 181.102546 | -3.234592 | 0.145486 | 180.631960 | | 72 | 187.728791 | -2.967552 | 0.185993 | 187.176847 | | 73 | 189.004475 | -7.901187 | 0.022055 | 188.830219 | | 74 | 189.004475 | -7.901187 | 0.022055 | 188.830219 | | 75 | 191.400142 | 5.915620 | 0.064261 | 191.780287 | | 76 | 191.400142 | 5.915620 | 0.064261 | 191.780287 | | 77 | 198.417687 | -3.014860 | 0.161212 | 197.931656 | | 78 | 198.417687 | -3.014859 | 0.161212 | 197.931656 | | 79 | 199.088179 | -2.014699 | 0.078901 | 198.929217 | | 80 | 199.754065 | -3.675085 | 0.098071 | 199.393647 | | 81 | 199.754065 | -3.675085 | 0.098071 | 199.393647 | | 82 | 209.131333 | -2.988376 | 0.203778 | 208.522368 | | 83 | 209.131333 | -2.988376 | 0.203778 | 208.522368 | | 84 | 222.679429 | -0.930078 | 0.282269 | 222.416897 | | 85 | 222.679429 | -0.930078 | 0.282269 | 222.416897 | | 86 | 226.050154 | -2.370729 | 0.140917 | 225.716078 | | 87 | 235.180660 | -0.215599 | 0.073878 | 235.164732 | | 88 | 235.180660 | -0.215599 | 0.073878 | 235.164732 | | 89 | 236.590218 | -5.186298 | 0.258452 | 235.249810 | | 90 | 236.590218 | -5.186298 | 0.258452 | 235.249810 | | 91 | 237.114475 | -8.397963 | 0.021193 | 236.936499 | | 92 | 237.114475 | -8.397963 | 0.021193 | 236.936499 | | 93 | 238.866969 | -2.533117 | 0.297613 | 238.113082 | | 94 | 238.866969 | -2.533117 | 0.297613 | 238.113082 | | 95 | 239.380461 | -4.719977 | 0.126955 | 238.781235 | | 96 | 239.380461 | -4.719977 | 0.126955 | 238.781235 | | 97 | 242.346435 | -4.659668 | 0.194915 | 241.438194 | | 98 | 242.346435 | -4.659668 | 0.194915 | 241.438194 | | 99 | 243.045154 | 0.057328 | 0.049476 | 243.047990 | | 100 | 244.259984 | -13.776136 | 0.051123 | 243.555701 | | 101 | 244.259984 | -13.776136 | 0.051123 | 243.555701 | | 102 | 244.615294 | -6.306810 | 0.110498 | 243.918403 | | 103 | 244.615294 | -6.306810 | 0.110498 | 243.918403 | | 104 | 244.874461 | -4.750757 | 0.121211 | 244.298616 | | 105 | 245.729478 | -3.273383 | 0.264280 | 244.864390 | | 106 | 254.817151 | -5.213760 | 0.373743 | 252.868544 | | 107 | 254.817151 | -5.213760 | 0.373743 | 252.868544 | | 108 | 268.785936 | -1.084513 | 0.126189 | 268.649082 | | 109 | 268.785936 | -1.084513 | 0.126189 | 268.649082 | | 110 | 280.368591 | 8.207464 | 0.018748 | 280.522469 | | 111 | 280.368591 | 8.207464 | 0.018748 | 280.522469 | | 112 | 285.058542 | -3.522439 | 0.165099 | 284.476989 | | 113 | 285.058542 | -3.522439 | 0.165099 | 284.476989 | | 114 | 285.588862 | 0.612093 | 0.141557 | 285.675508 | | 115 | 286.314711 | -4.642584 | 0.139852 | 285.665437 | | 116 | 286.314711 | -4.642584 | 0.139852 | 285.665437 | | 117 | 305.158694 | -2.191930 | 0.138824 | 304.854400 | | 118 | 305.158694 | -2.191930 | 0.138824 | 304.854400 | | 119 | 313.857391 | -1.948515 | 0.027208 | 313.804375 | | 120 | 323.447605 | -0.186051 | 0.275356 | 323.396374 | | 121 | 323.447605 | -0.186051 | 0.275356 | 323.396374 | | 122 | 337.733303 | 0.074936 | 0.129554 | 337.743011 | | 123 | 337.733303 | 0.074936 | 0.129554 | 337.743011 | | 124 | 373.888645 | -0.311444 | 0.084101 | 373.862452 | | 125 | 415.190563 | -5.769453 | 0.082681 | 414.713538 | | 126 | 426.172317 | -6.105715 | 0.116576 | 425.460539 | | 127 | 466.164413 | -1.465375 | 0.234283 | 465.821101 | | 128 | 493.783693 | -0.253097 | 0.267157 | 493.716076 | | 129 | 493.783693 | -0.253097 | 0.267157 | 493.716076 | | 130 | 562.238963 | -5.594868 | 0.035705 | 562.039198 | | 131 | 704.928643 | -4.711314 | 0.398118 | 703.052983 | | 132 | 704.928643 | -4.711314 | 0.398118 | 703.052983 | | 133 | 725.460787 | -8.714133 | 0.161496 | 724.053486 | | 134 | 725.460787 | -8.714133 | 0.161496 | 724.053486 | | 135 | 742.280768 | -6.502840 | 0.227060 | 740.804235 | | 136 | 766.662974 | -5.883642 | 0.041708 | 766.417581 | | 137 | 770.446590 | -6.702723 | 0.110271 | 769.707476 | | 138 | 794.612811 | -10.871886 | 0.095104 | 793.578854 | | 139 | 2177.694599 | -7.186444 | 0.925132 | 2171.046190 | | 140 | 2306.206716 | -17.780384 | 0.092923 | 2304.554513 | ------------------------------------------------------------------------------- G0W0 HOMO energy (eV): -17.247182 G0W0 LUMO energy (eV): 2.807065 G0W0 HOMO-LUMO gap (eV): 20.054247 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@RPA@G0W0 correlation energy (singlet) = -0.5829387100 Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 Tr@RPA@G0W0 correlation energy = -0.5829387100 Tr@RPA@G0W0 total energy = -109.5736783123 ------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.355946 | 9.685779 | | 2 | 0.367758 | 10.007210 | | 3 | 0.367758 | 10.007210 | | 4 | 0.379840 | 10.335972 | | 5 | 0.379840 | 10.335972 | | 6 | 0.541040 | 14.722453 | | 7 | 0.541040 | 14.722453 | | 8 | 0.543793 | 14.797373 | | 9 | 0.616527 | 16.776552 | | 10 | 0.622249 | 16.932260 | | 11 | 0.622249 | 16.932260 | | 12 | 0.635230 | 17.285500 | | 13 | 0.666459 | 18.135272 | | 14 | 0.666459 | 18.135272 | | 15 | 0.668512 | 18.191136 | | 16 | 0.668512 | 18.191136 | | 17 | 0.686665 | 18.685114 | | 18 | 0.686665 | 18.685114 | | 19 | 0.687700 | 18.713276 | | 20 | 0.699700 | 19.039820 | | 21 | 0.746523 | 20.313934 | | 22 | 0.754480 | 20.530451 | | 23 | 0.754480 | 20.530452 | | 24 | 0.771527 | 20.994310 | | 25 | 0.779842 | 21.220580 | | 26 | 0.779842 | 21.220580 | | 27 | 0.796591 | 21.676349 | | 28 | 0.816235 | 22.210893 | | 29 | 0.816235 | 22.210893 | | 30 | 0.824330 | 22.431174 | | 31 | 0.825333 | 22.458443 | | 32 | 0.825333 | 22.458443 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 9.685779 eV -------------------------------- 6 -> 9 = -0.492360 6 -> 16 = 0.087936 7 -> 8 = -0.492360 7 -> 15 = -0.087936 -------------------------------- Excitation n. 2: 10.007210 eV -------------------------------- 5 -> 8 = -0.697888 5 -> 15 = -0.106036 -------------------------------- Excitation n. 3: 10.007210 eV -------------------------------- 5 -> 9 = -0.697888 5 -> 16 = 0.106036 -------------------------------- Excitation n. 4: 10.335972 eV -------------------------------- 6 -> 8 = -0.464938 6 -> 9 = -0.167699 7 -> 8 = 0.167699 7 -> 9 = -0.464938 -------------------------------- Excitation n. 5: 10.335972 eV -------------------------------- 6 -> 8 = 0.167699 6 -> 9 = -0.464938 7 -> 8 = 0.464938 7 -> 9 = 0.167699 -------------------------------- Excitation n. 6: 14.722453 eV -------------------------------- 4 -> 8 = 0.699186 -------------------------------- Excitation n. 7: 14.722453 eV -------------------------------- 4 -> 9 = 0.699186 -------------------------------- Excitation n. 8: 14.797373 eV -------------------------------- 4 -> 10 = -0.161021 5 -> 11 = -0.073969 6 -> 8 = -0.485974 7 -> 9 = 0.485974 6 <- 8 = 0.087877 7 <- 9 = -0.087877 -------------------------------- Excitation n. 9: 16.776552 eV -------------------------------- 5 -> 10 = 0.693837 5 -> 14 = 0.096552 -------------------------------- Excitation n. 10: 16.932260 eV -------------------------------- 7 -> 10 = 0.700744 7 -> 14 = 0.083400 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 20.054247 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 9.685779 9.285754 -0.400025 1.046805 2 10.007210 9.589956 -0.417254 1.046997 3 10.007210 9.589956 -0.417254 1.046997 4 10.335972 9.928403 -0.407569 0.997712 5 10.335972 9.928403 -0.407569 0.997712 6 14.722453 14.418568 -0.303885 0.989152 7 14.722453 14.418568 -0.303885 0.989152 8 14.797373 14.463741 -0.333632 0.551759 9 16.776552 16.702186 -0.074366 0.989014 10 16.932260 16.849389 -0.082870 1.006627 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: triplet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.279021 | 7.592556 | | 2 | 0.302948 | 8.243646 | | 3 | 0.302948 | 8.243646 | | 4 | 0.316656 | 8.616659 | | 5 | 0.316656 | 8.616659 | | 6 | 0.355946 | 9.685779 | | 7 | 0.424481 | 11.550721 | | 8 | 0.424481 | 11.550721 | | 9 | 0.570140 | 15.514303 | | 10 | 0.597919 | 16.270217 | | 11 | 0.597919 | 16.270217 | | 12 | 0.602165 | 16.385742 | | 13 | 0.654373 | 17.806408 | | 14 | 0.654373 | 17.806408 | | 15 | 0.657002 | 17.877944 | | 16 | 0.658731 | 17.924987 | | 17 | 0.658731 | 17.924987 | | 18 | 0.671511 | 18.272744 | | 19 | 0.671511 | 18.272744 | | 20 | 0.684581 | 18.628402 | | 21 | 0.687700 | 18.713276 | | 22 | 0.707013 | 19.238815 | | 23 | 0.741979 | 20.190283 | | 24 | 0.741979 | 20.190283 | | 25 | 0.762325 | 20.743919 | | 26 | 0.762325 | 20.743919 | | 27 | 0.773812 | 21.056509 | | 28 | 0.798657 | 21.732574 | | 29 | 0.811087 | 22.070793 | | 30 | 0.811087 | 22.070793 | | 31 | 0.812949 | 22.121465 | | 32 | 0.812949 | 22.121465 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 7.592556 eV -------------------------------- 6 -> 8 = -0.490478 6 -> 15 = -0.114214 7 -> 9 = 0.490478 7 -> 16 = -0.114214 -------------------------------- Excitation n. 2: 8.243646 eV -------------------------------- 5 -> 8 = 0.694844 5 -> 15 = 0.130503 -------------------------------- Excitation n. 3: 8.243646 eV -------------------------------- 5 -> 9 = -0.694844 5 -> 16 = 0.130503 -------------------------------- Excitation n. 4: 8.616659 eV -------------------------------- 6 -> 8 = 0.489261 6 -> 15 = 0.100718 7 -> 9 = 0.489261 7 -> 16 = -0.100718 -------------------------------- Excitation n. 5: 8.616659 eV -------------------------------- 6 -> 9 = 0.489261 6 -> 16 = -0.100718 7 -> 8 = -0.489262 7 -> 15 = -0.100718 -------------------------------- Excitation n. 6: 9.685779 eV -------------------------------- 6 -> 9 = 0.492360 6 -> 16 = -0.087936 7 -> 8 = 0.492360 7 -> 15 = 0.087936 -------------------------------- Excitation n. 7: 11.550721 eV -------------------------------- 4 -> 8 = -0.693244 4 -> 15 = -0.133094 -------------------------------- Excitation n. 8: 11.550721 eV -------------------------------- 4 -> 9 = 0.693244 4 -> 16 = -0.133094 -------------------------------- Excitation n. 9: 15.514303 eV -------------------------------- 4 -> 11 = -0.118205 5 -> 10 = -0.678753 6 -> 12 = -0.097193 7 -> 13 = 0.097193 -------------------------------- Excitation n. 10: 16.270217 eV -------------------------------- 5 -> 13 = 0.130816 7 -> 10 = -0.679893 7 -> 14 = -0.121147 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 20.054247 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 7.592556 7.092772 -0.499784 1.150000 2 8.243646 7.761294 -0.482352 0.947999 3 8.243646 7.761294 -0.482352 0.947999 4 8.616659 8.206365 -0.410293 1.098176 5 8.616659 8.206365 -0.410293 1.098176 6 9.685779 9.285754 -0.400025 1.046805 7 11.550721 11.090567 -0.460154 0.984671 8 11.550721 11.090567 -0.460154 0.984671 9 15.514303 15.321976 -0.192326 1.017079 10 16.270217 16.155763 -0.114454 1.009409 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.4283876827 Tr@BSE@G0W0 correlation energy (triplet) = -0.1128601837 Tr@BSE@G0W0 correlation energy = -0.5412478664 Tr@BSE@G0W0 total energy = -109.5319874688 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 1469.041 seconds Total CPU time for QuAcK = 1674.177 seconds