210 significant shell pairs computed in 0.000094 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.496917 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 2.3621576568 ------------------ Nuclear repulsion energy = 0.4233417685 ------------------ 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 = 1.173 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9088361640 | -0.7151038560 | 1.000000 | | 2 | -0.9287710741 | -0.6768139049 | 0.018994 | | 3 | -0.9310215665 | -0.6637281804 | 0.005325 | | 4 | -0.9313504492 | -0.6591782266 | 0.002663 | | 5 | -0.9314111809 | -0.6575580297 | 0.001370 | | 6 | -0.9314243145 | -0.6569670136 | 0.000698 | | 7 | -0.9314274042 | -0.6567465676 | 0.000354 | | 8 | -0.9314281608 | -0.6566627079 | 0.000179 | | 9 | -0.9314283495 | -0.6566302620 | 0.000091 | | 10 | -0.9314283971 | -0.6566175278 | 0.000046 | | 11 | -0.9314284091 | -0.6566124705 | 0.000023 | | 12 | -0.9314284122 | -0.6566104426 | 0.000012 | | 13 | -0.9314284130 | -0.6566096231 | 0.000006 | | 14 | -0.9314284132 | -0.6566092899 | 0.000003 | | 15 | -0.9314284132 | -0.6566091538 | 0.000002 | | 16 | -0.9314284132 | -0.6566090980 | 0.000001 | | 17 | -0.9314284132 | -0.6566090750 | 0.000000 | | 18 | -0.9314284132 | -0.6566090655 | 0.000000 | | 19 | -0.9314284132 | -0.6566090616 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.6890078101 au One-electron a energy: -1.6890078101 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.1367383325 au Kinetic a energy: 1.1367383325 au Kinetic b energy: 0.0000000000 au Potential energy: -2.8257461426 au Potential a energy: -2.8257461426 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.3342376284 au Two-electron aa energy: 0.3342376284 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9908466900 au Hartree aa energy: 0.9908466900 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6566090616 au Exchange a energy: -0.6566090616 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.3547701818 au Nuclear repulsion: 0.4233417685 au UHF energy: -0.9314284132 au ------------------------------------------------- UHF HOMO a energy: -9.372032 eV UHF LUMO a energy: 5.592158 eV UHF HOMOa-LUMOa gap: 14.964190 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: -0.585789 eV UHF HOMOb-LUMOb gap : 0.000000 eV 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0.00000010 0.00000000 -0.00000000 0.00000000 70 0.00000009 -1.17562284 1.21682984 -0.04576651 1.49138614 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.67611672 2 -0.34441583 3 0.20550802 4 0.27965787 5 0.38739282 6 0.38739282 7 0.59034808 8 0.64156855 9 0.64156855 10 0.96086539 11 1.08015713 12 1.18016593 13 1.65547488 14 1.65547488 15 1.71243142 16 1.87727168 17 1.87727168 18 1.96421092 19 1.96421092 20 2.06482966 21 2.06482966 22 2.27235486 23 2.27235486 24 2.36443382 25 2.79522195 26 2.91345885 27 2.91345885 28 3.05118195 29 3.08958620 30 4.06496845 31 4.35059626 32 4.37791174 33 4.37791174 34 4.51902943 35 4.51902943 36 5.10739583 37 5.60205323 38 5.60205323 39 5.73752595 40 5.73752595 41 5.92191430 42 5.92191430 43 6.14231136 44 6.14231136 45 6.58652625 46 6.72938263 47 6.72938263 48 8.05365969 49 8.05365969 50 8.09140900 51 8.09140900 52 8.21710543 53 8.21710543 54 8.31950247 55 8.31950247 56 8.51759439 57 8.51759439 58 8.63976591 59 9.07034200 60 9.36585693 61 9.62789910 62 9.62789910 63 9.66122298 64 9.68691869 65 9.78575368 66 9.78575368 67 10.12377371 68 11.23512932 69 22.65924115 70 24.56518446 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.02152733 2 0.14454040 3 0.28392862 4 0.44170462 5 0.46165970 6 0.46165970 7 0.68633986 8 0.70590385 9 0.70590385 10 1.01990608 11 1.16354816 12 1.27112595 13 1.72467668 14 1.72467668 15 1.81340922 16 1.92475991 17 1.92475991 18 2.03842767 19 2.03842767 20 2.12493951 21 2.12493951 22 2.31763134 23 2.31763134 24 2.43743997 25 2.84234130 26 2.95461702 27 2.95461702 28 3.13883565 29 3.15984570 30 4.11620544 31 4.39725905 32 4.42924124 33 4.42924124 34 4.56889794 35 4.56889794 36 5.14938520 37 5.63894892 38 5.63894892 39 5.77695197 40 5.77695197 41 5.95538603 42 5.95538603 43 6.17511547 44 6.17511547 45 6.63389524 46 6.76196864 47 6.76196864 48 8.10090768 49 8.10090768 50 8.12642403 51 8.12642403 52 8.26317161 53 8.26317161 54 8.36592127 55 8.36592127 56 8.55832698 57 8.55832698 58 8.68582532 59 9.11642302 60 9.39914149 61 9.67460786 62 9.67460786 63 9.72199646 64 9.73726850 65 9.83129738 66 9.83129738 67 10.17833633 68 11.27494667 69 22.67277158 70 24.58013862 Total CPU time for UHF = 1.491 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.297 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 | 0.562998 | 15.319966 | | 2 | 0.657793 | 17.899454 | | 3 | 0.753371 | 20.500267 | | 4 | 0.753371 | 20.500267 | | 5 | 0.908513 | 24.721895 | | 6 | 0.970225 | 26.401154 | | 7 | 1.000934 | 27.236815 | | 8 | 1.011975 | 27.537239 | | 9 | 1.011975 | 27.537239 | | 10 | 1.126479 | 30.653053 | | 11 | 1.126479 | 30.653053 | | 12 | 1.288427 | 35.059873 | | 13 | 1.339110 | 36.439032 | | 14 | 1.339110 | 36.439032 | | 15 | 1.354625 | 36.861237 | | 16 | 1.446181 | 39.352600 | | 17 | 1.556541 | 42.355639 | | 18 | 1.658369 | 45.126508 | | 19 | 1.805893 | 49.140855 | | 20 | 1.888427 | 51.386714 | ------------------------------------------------------------- *** 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| -18.398073 -0.585789| 0.498144 -1.309410| 0.941171 0.968918| -17.929234 -1.854500| | 2| -9.372032 3.933145| -0.046243 -0.571627| 0.964806 0.985591| -9.416648 3.369754| | 3| 5.592158 7.726091| -0.172127 -0.893518| 0.993636 0.969264| 5.421126 6.860036| | 4| 7.609878 12.019395| -0.171669 -1.461599| 0.992430 0.943003| 7.439509 10.641103| | 5| 10.541495 12.562400| -0.471990 -0.790783| 0.984244 0.973066| 10.076942 11.792916| | 6| 10.541495 12.562400| -0.471990 -0.790783| 0.984244 0.973066| 10.076942 11.792916| | 7| 16.064189 18.676259| -0.488236 -0.978997| 0.984018 0.816108| 15.583756 17.877292| | 8| 17.457970 19.208622| -0.410378 -1.166347| 0.984574 0.573803| 17.053922 18.539369| | 9| 17.457970 19.208622| -0.410378 -1.166347| 0.984574 0.573803| 17.053922 18.539369| | 10| 26.146479 27.753058| -0.427144 -0.801232| 0.752046 0.858495| 25.825247 27.065204| | 11| 29.392573 31.661758| -1.214727 -2.006335| 0.728128 0.451034| 28.508096 30.756833| | 12| 32.113951 34.589099| -1.619833 -2.647858| 0.183747 0.199449| 31.816311 34.060986| | 13| 45.047766 46.930843| -1.039894 -1.367249| 0.670820 0.723728| 44.350184 45.941327| | 14| 45.047766 46.930843| -1.039894 -1.367249| 0.670820 0.723728| 44.350184 45.941327| | 15| 46.597632 49.345378| -1.055031 -1.209072| 0.737483 0.675390| 45.819565 48.528783| | 16| 51.083164 52.375385| -0.707095 -0.755024| 0.881024 0.889261| 50.460197 51.703972| | 17| 51.083164 52.375385| -0.707095 -0.755024| 0.881024 0.889261| 50.460197 51.703972| | 18| 53.448901 55.468442| -1.329488 -1.312452| 0.708387 0.555463| 52.507110 54.739423| | 19| 53.448901 55.468442| -1.329488 -1.312452| 0.708387 0.555463| 52.507110 54.739423| | 20| 56.186877 57.822549| -0.725282 -0.845080| 0.859679 0.852457| 55.563367 57.102155| | 21| 56.186877 57.822549| -0.725282 -0.845080| 0.859679 0.852457| 55.563367 57.102155| | 22| 61.833925 63.065961| -0.912770 -0.906669| 0.922795 0.898946| 60.991626 62.250915| | 23| 61.833925 63.065961| -0.912770 -0.906669| 0.922795 0.898946| 60.991626 62.250915| | 24| 64.339521 66.326120| -1.481947 -1.739384| 0.766914 0.773570| 63.202996 64.980584| | 25| 76.061864 77.344046| 2.014142 -4.110546| 0.080985 0.085819| 76.224978 76.991285| | 26| 79.279254 80.399224| -2.040598 -1.591237| 0.679260 0.291566| 77.893157 79.935274| | 27| 79.279254 80.399224| -2.040598 -1.591237| 0.679260 0.291566| 77.893157 79.935274| | 28| 83.026890 85.412069| -5.265836 -2.475357| 0.083360 0.093170| 82.587932 85.181440| | 29| 84.071923 85.983781| -8.697862 -14.487978| 0.036333 0.013520| 83.755904 85.787901| | 30| 110.613426 112.007655| 4.892715 -1.445519| 0.069163 0.101669| 110.951822 111.860691| | 31| 118.385754 119.655513| -1.278524 -1.336050| 0.279316 0.567559| 118.028642 118.897226| | 32| 119.129046 120.525793| -0.848562 -0.816376| 0.591059 0.773790| 118.627496 119.894089| | 33| 119.129046 120.525793| -0.848562 -0.816376| 0.591059 0.773790| 118.627496 119.894089| | 34| 122.969054 124.326046| -0.812342 -0.895361| 0.898166 0.866120| 122.239437 123.550556| | 35| 122.969054 124.326046| -0.812342 -0.895361| 0.898166 0.866120| 122.239437 123.550556| | 36| 138.979319 140.121908| -1.555898 -1.385962| 0.539454 0.757833| 138.139984 139.071581| | 37| 152.439633 153.443616| 2.336276 2.546007| 0.107395 0.052522| 152.690538 153.577337| | 38| 152.439633 153.443616| 2.336276 2.546007| 0.107395 0.052522| 152.690538 153.577337| | 39| 156.126033 157.198870| -0.776975 -0.838955| 0.485575 0.553208| 155.748754 156.734753| | 40| 156.126033 157.198870| -0.776975 -0.838955| 0.485575 0.553208| 155.748754 156.734753| | 41| 161.143496 162.054308| -0.731782 -0.737963| 0.884853 0.836963| 160.495977 161.436661| | 42| 161.143496 162.054308| -0.731782 -0.737963| 0.884853 0.836963| 160.495977 161.436661| | 43| 167.140805 168.033451| -1.000358 -1.084110| 0.944064 0.922427| 166.196404 167.033439| | 44| 167.140805 168.033451| -1.000358 -1.084110| 0.944064 0.922427| 166.196404 167.033439| | 45| 179.228508 180.517484| -1.270467 -1.251444| 0.664669 0.580189| 178.384068 179.791410| | 46| 183.115829 184.002539| 1.548702 -0.839079| 0.235693 0.066919| 183.480847 183.946389| | 47| 183.115829 184.002539| 1.548702 -0.839079| 0.235693 0.066919| 183.480847 183.946389| | 48| 219.151243 220.436926| -1.849129 -2.161574| 0.163360 0.374732| 218.849169 219.626915| | 49| 219.151243 220.436926| -1.849129 -2.161574| 0.163360 0.374732| 218.849169 219.626915| | 50| 220.178454 221.131261| -0.608052 -0.512081| 0.758312 0.730468| 219.717361 220.757203| | 51| 220.178454 221.131261| -0.608052 -0.512081| 0.758312 0.730468| 219.717361 220.757203| | 52| 223.598828 224.852352| -2.093355 -2.245606| 0.807227 0.797511| 221.909014 223.061456| | 53| 223.598828 224.852352| -2.093355 -2.245606| 0.807227 0.797511| 221.909014 223.061456| | 54| 226.385193 227.648313| -1.840251 -1.938361| 0.765693 0.756165| 224.976126 226.182592| | 55| 226.385193 227.648313| -1.840251 -1.938361| 0.765693 0.756165| 224.976126 226.182592| | 56| 231.775549 232.883939| -1.867686 -1.979742| 0.859716 0.850909| 230.169869 231.199358| | 57| 231.775549 232.883939| -1.867686 -1.979742| 0.859716 0.850909| 230.169869 231.199358| | 58| 235.100005 236.353346| -1.832790 -1.795299| 0.653709 0.721447| 233.901893 235.058133| | 59| 246.816577 248.070506| -2.170738 -2.203424| 0.870974 0.832999| 244.925921 246.235057| | 60| 254.857948 255.763667| -2.420334 -2.980281| 0.169736 0.164082| 254.447131 255.274656| | 61| 261.988479 263.259489| -1.704835 -1.779557| 0.798986 0.796861| 260.626339 261.841429| | 62| 261.988479 263.259489| -1.704835 -1.779557| 0.798986 0.796861| 260.626339 261.841429| | 63| 262.895268 264.548998| -1.315516 -2.601493| 0.225203 0.266347| 262.599010 263.856100| | 64| 263.594484 264.964572| -2.331634 -1.741352| 0.408438 0.239978| 262.642156 264.546686| | 65| 266.283921 267.523228| -1.940833 -2.063426| 0.756083 0.715286| 264.816490 266.047288| | 66| 266.283921 267.523228| -1.940833 -2.063426| 0.756083 0.715286| 264.816490 266.047288| | 67| 275.481914 276.966639| -1.766775 -2.029223| 0.348719 0.338494| 274.865806 276.279760| | 68| 305.723441 306.806926| -0.537904 -0.777103| 0.519969 0.298385| 305.443748 306.575050| | 69| 616.589358 616.957540| -0.944932 -0.947285| 0.966055 0.965843| 615.676502 616.042611| | 70| 668.452717 668.859640| 4.147631 3.737428| 0.083522 0.094832| 668.799135 669.214069| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -1.854500 eV UG0W0 HOMO-LUMO gap : -1.854500 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.962294 au RPA@UG0W0 correlation energy: -0.030866 au GM@UG0W0 total energy : -0.990028 au GM@UG0W0 correlation energy: -0.058599 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.144829 | -3.941000 | | 2 | 0.025644 | 0.697813 | | 3 | 0.222377 | 6.051199 | | 4 | 0.300810 | 8.185449 | | 5 | 0.409898 | 11.153893 | | 6 | 0.424593 | 11.553763 | | 7 | 0.424593 | 11.553763 | | 8 | 0.441051 | 12.001618 | | 9 | 0.612701 | 16.672435 | | 10 | 0.630640 | 17.160586 | | 11 | 0.630640 | 17.160586 | | 12 | 0.657149 | 17.881932 | | 13 | 0.721290 | 19.627297 | | 14 | 0.768660 | 20.916300 | | 15 | 0.768660 | 20.916300 | | 16 | 0.915969 | 24.924790 | | 17 | 0.999415 | 27.195471 | | 18 | 0.999415 | 27.195471 | | 19 | 1.049071 | 28.546673 | | 20 | 1.109184 | 30.182437 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -3.941000 eV f = 0.0000 = 0.0199 ------------------------------------------------------------- 1A -> 2B = -0.135638 1A -> 4B = -0.137425 2A -> 1B = 0.951984 2A -> 3B = 0.227677 ------------------------------------------------------------- Excitation n. 2: 0.697813 eV f = 0.0000 = 1.9964 ------------------------------------------------------------- 1A -> 1B = -0.679567 1A -> 3B = -0.212351 2A -> 2B = 0.585942 2A -> 4B = 0.375707 ------------------------------------------------------------- Excitation n. 3: 6.051199 eV f = 0.0000 = 0.1767 ------------------------------------------------------------- 1A -> 1B = -0.618334 1A -> 3B = -0.194841 2A -> 2B = -0.752583 ------------------------------------------------------------- Excitation n. 4: 8.185449 eV f = 0.0000 = 0.9773 ------------------------------------------------------------- 1A -> 4B = 0.147972 2A -> 1B = 0.258196 2A -> 3B = -0.947612 ------------------------------------------------------------- Excitation n. 5: 11.153893 eV f = 0.0000 = 0.8696 ------------------------------------------------------------- 1A -> 1B = 0.312189 1A -> 3B = -0.163978 2A -> 2B = -0.281921 2A -> 4B = 0.884412 ------------------------------------------------------------- Excitation n. 6: 11.553763 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.119659 2A -> 5B = 0.990737 ------------------------------------------------------------- Excitation n. 7: 11.553763 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.119659 2A -> 6B = 0.990737 ------------------------------------------------------------- Excitation n. 8: 12.001618 eV f = 0.0000 = 0.1343 ------------------------------------------------------------- 1A -> 2B = 0.865049 1A -> 4B = 0.363872 2A -> 1B = 0.156543 2A -> 3B = 0.118957 2A -> 7B = 0.277022 ------------------------------------------------------------- Excitation n. 9: 16.672435 eV f = 0.0000 = 0.9869 ------------------------------------------------------------- 1A -> 1B = -0.238111 1A -> 3B = 0.926817 2A -> 4B = 0.236167 ------------------------------------------------------------- Excitation n. 10: 17.160586 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.634643 1A -> 6B = -0.139180 2A -> 8B = -0.744107 2A -> 9B = 0.136352 ------------------------------------------------------------- Excitation n. 11: 17.160586 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.139180 1A -> 6B = -0.634643 2A -> 8B = 0.136352 2A -> 9B = 0.744107 ------------------------------------------------------------- Excitation n. 12: 17.881932 eV f = 0.0000 = 0.9452 ------------------------------------------------------------- 1A -> 2B = 0.325538 2A -> 7B = -0.935513 ------------------------------------------------------------- Excitation n. 13: 19.627297 eV f = 0.0000 = 0.9362 ------------------------------------------------------------- 1A -> 2B = 0.355398 1A -> 4B = -0.888922 2A -> 3B = -0.161496 2A -> 7B = 0.178746 ------------------------------------------------------------- Excitation n. 14: 20.916300 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.755595 2A -> 8B = -0.651460 ------------------------------------------------------------- Excitation n. 15: 20.916300 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.755595 2A -> 9B = 0.651460 ------------------------------------------------------------- Excitation n. 16: 24.924790 eV f = 0.0000 = 0.9812 ------------------------------------------------------------- 1A -> 3B = 0.114428 1A -> 7B = -0.801337 2A -> 10B = -0.577762 ------------------------------------------------------------- Excitation n. 17: 27.195471 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.989711 2A -> 5B = -0.122281 ------------------------------------------------------------- Excitation n. 18: 27.195471 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = 0.989711 2A -> 6B = 0.122281 ------------------------------------------------------------- Excitation n. 19: 28.546673 eV f = 0.0000 = 0.9994 ------------------------------------------------------------- 1A -> 7B = -0.575669 2A -> 10B = 0.802873 ------------------------------------------------------------- Excitation n. 20: 30.182437 eV f = 0.0000 = 0.9947 ------------------------------------------------------------- 1A -> 4B = -0.109051 1A -> 12B = 0.171604 2A -> 11B = 0.970225 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 = -0.9314284132 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.488 seconds Total CPU time for QuAcK = 18.451 seconds