210 significant shell pairs computed in 0.000103 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.571162 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 2 Number of spin-down electron 0 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 1.7007535129 ------------------ Nuclear repulsion energy = 0.5879746785 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Atom n. 2 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Number of shells 20 ------------------ ------------------ Number of basis functions 70 ------------------ Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 1.200 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8151924949 | -0.7416059935 | 1.000000 | | 2 | -0.8417842234 | -0.6795014201 | 0.015503 | | 3 | -0.8447103767 | -0.6591238863 | 0.004527 | | 4 | -0.8451993442 | -0.6520088168 | 0.002575 | | 5 | -0.8453113428 | -0.6493269960 | 0.001459 | | 6 | -0.8453412567 | -0.6482428076 | 0.000825 | | 7 | -0.8453497998 | -0.6477798292 | 0.000466 | | 8 | -0.8453523247 | -0.6475743553 | 0.000264 | | 9 | -0.8453530872 | -0.6474808228 | 0.000149 | | 10 | -0.8453533209 | -0.6474375603 | 0.000084 | | 11 | -0.8453533934 | -0.6474173521 | 0.000048 | | 12 | -0.8453534161 | -0.6474078564 | 0.000027 | | 13 | -0.8453534232 | -0.6474033784 | 0.000015 | | 14 | -0.8453534255 | -0.6474012621 | 0.000009 | | 15 | -0.8453534262 | -0.6474002607 | 0.000005 | | 16 | -0.8453534264 | -0.6473997865 | 0.000003 | | 17 | -0.8453534265 | -0.6473995618 | 0.000002 | | 18 | -0.8453534265 | -0.6473994554 | 0.000001 | | 19 | -0.8453534265 | -0.6473994049 | 0.000000 | | 20 | -0.8453534265 | -0.6473993810 | 0.000000 | | 21 | -0.8453534265 | -0.6473993697 | 0.000000 | | 22 | -0.8453534265 | -0.6473993643 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.7997359699 au One-electron a energy: -1.7997359699 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.1719634742 au Kinetic a energy: 1.1719634742 au Kinetic b energy: 0.0000000000 au Potential energy: -2.9716994441 au Potential a energy: -2.9716994441 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.3664078649 au Two-electron aa energy: 0.3664078649 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 1.0138072291 au Hartree aa energy: 1.0138072291 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6473993643 au Exchange a energy: -0.6473993643 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.4333281050 au Nuclear repulsion: 0.5879746785 au UHF energy: -0.8453534265 au ------------------------------------------------- UHF HOMO a energy: -7.006242 eV UHF LUMO a energy: 4.684962 eV UHF HOMOa-LUMOa gap: 11.691204 eV 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-0.00000017 -0.00000000 -0.00000000 -0.00000000 67 0.21896897 0.00000003 0.00000000 0.00000001 0.00000000 68 0.00000001 -0.01740065 -0.92476319 -0.32415104 1.05706119 69 1.59081181 0.00000019 0.00000000 0.00000000 0.00000000 70 0.00000020 -1.95009225 0.30587023 -0.10015461 3.15746322 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.80944557 2 -0.25747466 3 0.17216917 4 0.31175266 5 0.37273665 6 0.37273665 7 0.64303474 8 0.67683885 9 0.67683885 10 0.98769107 11 1.01255452 12 1.19533436 13 1.58618933 14 1.58618933 15 1.81631284 16 1.81631284 17 1.88228479 18 2.05867517 19 2.05867517 20 2.29378319 21 2.29378319 22 2.39899519 23 2.39899519 24 2.46332171 25 2.83411024 26 3.12182767 27 3.12182767 28 3.13459187 29 3.30509905 30 4.20693078 31 4.20693078 32 4.24142274 33 4.64205825 34 4.64205825 35 4.71971175 36 5.63280862 37 5.63280862 38 5.72789692 39 5.72789692 40 6.40387000 41 6.40387000 42 6.78840474 43 6.78840474 44 6.84847363 45 7.60923247 46 7.60923247 47 7.60971192 48 7.60971192 49 7.79007876 50 7.92411330 51 7.92411330 52 8.29498560 53 8.29498560 54 8.32536751 55 8.32536751 56 8.60421197 57 9.14815183 58 9.38887014 59 9.44511462 60 9.61321173 61 9.61321173 62 9.64901294 63 9.64901294 64 10.79819213 65 10.95644989 66 10.95644989 67 11.18394913 68 13.96031586 69 23.09708171 70 25.98001451 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.08086871 2 0.16034006 3 0.24485084 4 0.44640475 5 0.44640475 6 0.48898203 7 0.73962415 8 0.73962415 9 0.73990271 10 1.05995054 11 1.06540348 12 1.30268079 13 1.66347726 14 1.66347726 15 1.86334214 16 1.86334214 17 1.98217851 18 2.12807256 19 2.12807256 20 2.35147852 21 2.35147852 22 2.44078867 23 2.44078867 24 2.53006750 25 2.89837164 26 3.15668611 27 3.15668611 28 3.20528059 29 3.36620062 30 4.25849864 31 4.25849864 32 4.30032586 33 4.69208678 34 4.69208678 35 4.77933946 36 5.66643560 37 5.66643560 38 5.76827334 39 5.76827334 40 6.43491036 41 6.43491036 42 6.83857541 43 6.83857541 44 6.88039039 45 7.63974889 46 7.63974889 47 7.64563609 48 7.64563609 49 7.84610695 50 7.97096954 51 7.97096954 52 8.33482899 53 8.33482899 54 8.37076737 55 8.37076737 56 8.63827849 57 9.20355048 58 9.44878537 59 9.51077023 60 9.65856277 61 9.65856277 62 9.69624558 63 9.69624558 64 10.81576350 65 10.99393650 66 10.99393650 67 11.22920471 68 14.00023233 69 23.11218933 70 25.99733198 Total CPU time for UHF = 1.819 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.173 seconds ************************************************ | One-shot G0W0 calculation | | *** Unrestricted version *** | ************************************************ Tamm-Dancoff approximation activated! ------------------------------------------------------------- RPA@UHF calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.448184 | 12.195720 | | 2 | 0.615672 | 16.753280 | | 3 | 0.651055 | 17.716118 | | 4 | 0.651055 | 17.716118 | | 5 | 0.962818 | 26.199604 | | 6 | 0.973071 | 26.478620 | | 7 | 0.973071 | 26.478620 | | 8 | 1.007069 | 27.403730 | | 9 | 1.157437 | 31.495455 | | 10 | 1.236355 | 33.642945 | | 11 | 1.236355 | 33.642945 | | 12 | 1.258080 | 34.234107 | | 13 | 1.300815 | 35.396976 | | 14 | 1.476521 | 40.178182 | | 15 | 1.495578 | 40.696753 | | 16 | 1.502328 | 40.880429 | | 17 | 1.502328 | 40.880429 | | 18 | 1.836344 | 49.969454 | | 19 | 1.849805 | 50.335763 | | 20 | 1.857208 | 50.537215 | ------------------------------------------------------------- *** Quasiparticle energies obtained by linearization *** -------------------------------------------------------------------------------------------------------------------------------- Unrestricted one-shot G0W0 calculation (eV) -------------------------------------------------------------------------------------------------------------------------------- | | e_HF | Sig_c | Z | e_QP | | #| up dw | up dw | up dw | up dw | -------------------------------------------------------------------------------------------------------------------------------- | 1| -22.026136 -2.200550| 0.926631 -1.813090| 0.914383 0.952331| -21.178840 -3.927212| | 2| -7.006242 4.363075| -0.122457 -0.557035| 0.964795 0.979996| -7.124388 3.817184| | 3| 4.684962 6.662731| -0.189292 -0.881818| 0.991827 0.959889| 4.497216 5.816283| | 4| 8.483222 12.147292| -0.271088 -0.921400| 0.985529 0.965697| 8.216057 11.257499| | 5| 10.142681 12.147292| -0.606841 -0.921400| 0.977978 0.965697| 9.549204 11.257499| | 6| 10.142681 13.305879| -0.606841 -1.632158| 0.977978 0.933742| 9.549204 11.781864| | 7| 17.497867 20.126198| -0.534045 -0.694644| 0.976864 0.941907| 16.976177 19.471909| | 8| 18.417723 20.126198| -0.549275 -0.694644| 0.958492 0.941907| 17.891248 19.471909| | 9| 18.417723 20.133778| -0.549275 -0.960174| 0.958492 0.927975| 17.891248 19.242761| | 10| 26.876443 28.842723| -0.878094 -1.212399| 0.931635 0.602505| 26.058380 28.112247| | 11| 27.553012 28.991105| -1.088193 -1.218196| 0.527205 0.856904| 26.979312 27.947228| | 12| 32.526705 35.447750| -0.864927 -1.440491| 0.843930 0.750027| 31.796767 34.367343| | 13| 43.162410 45.265522| -1.005966 -1.163156| 0.875588 0.847188| 42.281599 44.280110| | 14| 43.162410 45.265522| -1.005966 -1.163156| 0.875588 0.847188| 42.281599 44.280110| | 15| 49.424390 50.704122| -0.435081 -0.464409| 0.860647 0.838527| 49.049938 50.314703| | 16| 49.424390 50.704122| -0.435081 -0.464409| 0.860647 0.838527| 49.049938 50.314703| | 17| 51.219578 53.937825| -1.449213 -1.873466| 0.822998 0.684985| 50.026878 52.654529| | 18| 56.019405 57.907804| -1.336514 -1.415454| 0.770704 0.663682| 54.989348 56.968393| | 19| 56.019405 57.907804| -1.336514 -1.415454| 0.770704 0.663682| 54.989348 56.968393| | 20| 62.417020 63.986990| -1.031179 -0.889890| 0.910779 0.417094| 61.477844 63.615822| | 21| 62.417020 63.986990| -1.031179 -0.889890| 0.910779 0.417094| 61.477844 63.615822| | 22| 65.279984 66.417243| -0.978071 -1.000796| 0.912461 0.900980| 64.387533 65.515546| | 23| 65.279984 66.417243| -0.978071 -1.000796| 0.912461 0.900980| 64.387533 65.515546| | 24| 67.030398 68.846643| -1.809085 -1.968087| 0.653124 0.491773| 65.848842 67.878791| | 25| 77.120068 78.868710| -2.174532 -15.387554| 0.013721 0.022535| 77.090231 78.521958| | 26| 84.949258 85.897804| -2.001945 -1.679633| 0.712774 0.559874| 83.522323 84.957421| | 27| 84.949258 85.897804| -2.001945 -1.679633| 0.712774 0.559874| 83.522323 84.957421| | 28| 85.296590 87.220128| -2.918791 -2.242379| 0.116663 0.120177| 84.956074 86.950644| | 29| 89.936326 91.598984| -2.736575 -1.757106| 0.456417 0.269787| 88.687306 91.124941| | 30| 114.476417 115.879650| -1.153929 -0.785452| 0.542867 0.584317| 113.849988 115.420698| | 31| 114.476417 115.879650| -1.153929 -0.785452| 0.542867 0.584317| 113.849988 115.420698| | 32| 115.414992 117.017827| -1.529302 -1.472941| 0.638574 0.679040| 114.438419 116.017641| | 33| 126.316839 127.678185| -1.170337 -1.253619| 0.636397 0.704874| 125.572040 126.794541| | 34| 126.316839 127.678185| -1.170337 -1.253619| 0.636397 0.704874| 125.572040 126.794541| | 35| 128.429898 130.052451| -0.868354 -0.936442| 0.744689 0.771273| 127.783245 129.330199| | 36| 153.276530 154.191566| -0.776252 -0.796995| 0.924024 0.920865| 152.559254 153.457641| | 37| 153.276530 154.191566| -0.776252 -0.796995| 0.924024 0.920865| 152.559254 153.457641| | 38| 155.864014 156.962713| -0.690458 -0.718043| 0.584205 0.556260| 155.460645 156.563294| | 39| 155.864014 156.962713| -0.690458 -0.718043| 0.584205 0.556260| 155.460645 156.563294| | 40| 174.258179 175.102830| -1.340664 -1.417667| 0.750272 0.527049| 173.252316 174.355650| | 41| 174.258179 175.102830| -1.340664 -1.417667| 0.750272 0.527049| 173.252316 174.355650| | 42| 184.721902 186.087115| -1.796138 -1.484971| 0.406638 0.482555| 183.991524 185.370535| | 43| 184.721902 186.087115| -1.796138 -1.484971| 0.406638 0.482555| 183.991524 185.370535| | 44| 186.356460 187.224959| -0.712529 -0.736512| 0.911610 0.877050| 185.706911 186.579001| | 45| 207.057762 207.888156| -1.246231 -1.160795| 0.708425 0.674597| 206.174901 207.105087| | 46| 207.057762 207.888156| -1.246231 -1.160795| 0.708425 0.674597| 206.174901 207.105087| | 47| 207.070809 208.048355| -0.728460 -0.619868| 0.703053 0.616449| 206.558663 207.666238| | 48| 207.070809 208.048355| -0.728460 -0.619868| 0.703053 0.616449| 206.558663 207.666238| | 49| 211.978840 213.503445| -4.377211 4.417861| 0.190289 0.029586| 211.145905 213.634151| | 50| 215.626106 216.901129| -2.213671 -2.547634| 0.434747 0.543548| 214.663719 215.516368| | 51| 215.626106 216.901129| -2.213671 -2.547634| 0.434747 0.543548| 214.663719 215.516368| | 52| 225.718055 226.802249| -2.346572 -2.515456| 0.344625 0.441917| 224.909369 225.690627| | 53| 225.718055 226.802249| -2.346572 -2.515456| 0.344625 0.441917| 224.909369 225.690627| | 54| 226.544789 227.780182| -2.323903 -2.391808| 0.741239 0.710451| 224.822221 226.080920| | 55| 226.544789 227.780182| -2.323903 -2.391808| 0.741239 0.710451| 224.822221 226.080920| | 56| 234.132533 235.059530| -1.436534 -1.510315| 0.618434 0.803530| 233.244132 233.845947| | 57| 248.933891 250.441365| -1.776977 -1.813969| 0.870748 0.857899| 247.386592 248.885164| | 58| 255.484170 257.114546| -2.740206 -3.025864| 0.560836 0.681047| 253.947364 255.053789| | 59| 257.014660 258.801240| -3.061013 -3.307773| 0.830043 0.731911| 254.473888 256.380244| | 60| 261.588815 262.822880| -2.081418 -2.132833| 0.736717 0.769528| 260.055399 261.181606| | 61| 261.588815 262.822880| -2.081418 -2.132833| 0.736717 0.769528| 260.055399 261.181606| | 62| 262.563016 263.848281| -2.703824 -1.579485| 0.213734 0.242725| 261.985116 263.464901| | 63| 262.563016 263.848281| -2.703824 -1.579485| 0.213734 0.242725| 261.985116 263.464901| | 64| 293.833774 294.311916| 6.035853 -6.438885| 0.058944 0.066722| 294.189555 293.882304| | 65| 298.140187 299.160250| -1.205909 -1.077625| 0.678631 0.566864| 297.321820 298.549383| | 66| 298.140187 299.160250| -1.205909 -1.077625| 0.678631 0.566864| 297.321820 298.549383| | 67| 304.330757 305.562224| -17.316059 -10.227220| 0.019065 0.067619| 304.000630 304.870665| | 68| 379.879544 380.965726| -3.030651 -2.205378| 0.142490 0.505520| 379.447705 379.850863| | 69| 628.503606 628.914706| -1.226542 -1.228276| 0.950511 0.950925| 627.337765 627.746707| | 70| 706.952204 707.423436| -1.485772 -1.408876| 0.566134 0.806062| 706.111058 706.287795| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -3.927212 eV UG0W0 HOMO-LUMO gap : -3.927212 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.876773 au RPA@UG0W0 correlation energy: -0.031419 au GM@UG0W0 total energy : -0.904611 au GM@UG0W0 correlation energy: -0.059258 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.289674 | -7.882442 | | 2 | 0.023387 | 0.636382 | | 3 | 0.156510 | 4.258867 | | 4 | 0.198502 | 5.401511 | | 5 | 0.333899 | 9.085850 | | 6 | 0.333899 | 9.085850 | | 7 | 0.375643 | 10.221766 | | 8 | 0.555694 | 15.121216 | | 9 | 0.630200 | 17.148613 | | 10 | 0.630200 | 17.148613 | | 11 | 0.654617 | 17.813036 | | 12 | 0.684986 | 18.639406 | | 13 | 0.806861 | 21.955813 | | 14 | 0.806861 | 21.955813 | | 15 | 0.850713 | 23.149082 | | 16 | 0.954233 | 25.966003 | | 17 | 0.958518 | 26.082613 | | 18 | 1.140884 | 31.045025 | | 19 | 1.143535 | 31.117168 | | 20 | 1.143535 | 31.117168 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -7.882442 eV f = 0.0000 = 0.0267 ------------------------------------------------------------- 2A -> 1B = 0.981465 2A -> 3B = 0.154122 ------------------------------------------------------------- Excitation n. 2: 0.636382 eV f = 0.0000 = 1.9959 ------------------------------------------------------------- 1A -> 1B = 0.675715 1A -> 3B = 0.164901 2A -> 2B = 0.625688 2A -> 6B = 0.343252 ------------------------------------------------------------- Excitation n. 3: 4.258867 eV f = 0.0000 = 0.1602 ------------------------------------------------------------- 1A -> 1B = 0.640942 1A -> 3B = 0.185617 2A -> 2B = -0.738792 ------------------------------------------------------------- Excitation n. 4: 5.401511 eV f = 0.0000 = 0.9810 ------------------------------------------------------------- 2A -> 1B = 0.160063 2A -> 3B = -0.980511 ------------------------------------------------------------- Excitation n. 5: 9.085850 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 5B = 0.995283 ------------------------------------------------------------- Excitation n. 6: 9.085850 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 4B = 0.995283 ------------------------------------------------------------- Excitation n. 7: 10.221766 eV f = 0.0000 = 0.8615 ------------------------------------------------------------- 1A -> 1B = 0.261944 2A -> 2B = 0.242193 2A -> 6B = -0.929125 ------------------------------------------------------------- Excitation n. 8: 15.121216 eV f = 0.0000 = 0.3645 ------------------------------------------------------------- 1A -> 2B = 0.715924 1A -> 6B = 0.353308 2A -> 9B = 0.591430 ------------------------------------------------------------- Excitation n. 9: 17.148613 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.304188 2A -> 7B = 0.950876 ------------------------------------------------------------- Excitation n. 10: 17.148613 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = -0.304188 2A -> 8B = 0.950876 ------------------------------------------------------------- Excitation n. 11: 17.813036 eV f = 0.0000 = 0.6616 ------------------------------------------------------------- 1A -> 2B = -0.563753 1A -> 6B = -0.184414 2A -> 9B = 0.798384 ------------------------------------------------------------- Excitation n. 12: 18.639406 eV f = 0.0000 = 1.0003 ------------------------------------------------------------- 1A -> 1B = 0.246136 1A -> 3B = -0.950282 1A -> 11B = 0.121403 ------------------------------------------------------------- Excitation n. 13: 21.955813 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.947001 2A -> 7B = 0.306642 ------------------------------------------------------------- Excitation n. 14: 21.955813 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = -0.947001 2A -> 8B = -0.306642 ------------------------------------------------------------- Excitation n. 15: 23.149082 eV f = 0.0000 = 0.9795 ------------------------------------------------------------- 1A -> 2B = -0.406062 1A -> 6B = 0.884297 1A -> 12B = -0.132660 2A -> 11B = -0.129988 ------------------------------------------------------------- Excitation n. 16: 25.966003 eV f = 0.0000 = 0.9910 ------------------------------------------------------------- 1A -> 6B = -0.150468 2A -> 11B = -0.983203 ------------------------------------------------------------- Excitation n. 17: 26.082613 eV f = 0.0000 = 0.9956 ------------------------------------------------------------- 1A -> 9B = 0.256331 2A -> 10B = -0.960045 ------------------------------------------------------------- Excitation n. 18: 31.045025 eV f = 0.0000 = 0.9935 ------------------------------------------------------------- 1A -> 9B = 0.940831 2A -> 10B = 0.270747 2A -> 12B = 0.165090 ------------------------------------------------------------- Excitation n. 19: 31.117168 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.995183 ------------------------------------------------------------- Excitation n. 20: 31.117168 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 7B = -0.995183 Thomas-Reiche-Kuhn sum rule = 0.000000 ------------------------------------------------------------------------------- Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000 Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000 Tr@BSE@UG0W0 correlation energy = 0.0000000000 Tr@BSE@UG0W0 total energy = -0.8453534265 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.488 seconds Total CPU time for QuAcK = 18.682 seconds