210 significant shell pairs computed in 0.000114 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.543657 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 1.9842124317 ------------------ Nuclear repulsion energy = 0.5039782959 ------------------ 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 = 1.165 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8643005402 | -0.7317351523 | 1.000000 | | 2 | -0.8873909734 | -0.6807063604 | 0.016297 | | 3 | -0.8899217642 | -0.6636495700 | 0.004749 | | 4 | -0.8903124160 | -0.6577383991 | 0.002575 | | 5 | -0.8903933601 | -0.6555906551 | 0.001389 | | 6 | -0.8904132279 | -0.6547730023 | 0.000748 | | 7 | -0.8904184996 | -0.6544487571 | 0.000402 | | 8 | -0.8904199488 | -0.6543158671 | 0.000216 | | 9 | -0.8904203544 | -0.6542600131 | 0.000116 | | 10 | -0.8904204691 | -0.6542360990 | 0.000062 | | 11 | -0.8904205018 | -0.6542257239 | 0.000034 | | 12 | -0.8904205111 | -0.6542211810 | 0.000018 | | 13 | -0.8904205138 | -0.6542191791 | 0.000010 | | 14 | -0.8904205146 | -0.6542182930 | 0.000005 | | 15 | -0.8904205148 | -0.6542178998 | 0.000003 | | 16 | -0.8904205149 | -0.6542177248 | 0.000002 | | 17 | -0.8904205149 | -0.6542176469 | 0.000001 | | 18 | -0.8904205149 | -0.6542176122 | 0.000000 | | 19 | -0.8904205149 | -0.6542175967 | 0.000000 | | 20 | -0.8904205149 | -0.6542175898 | 0.000000 | | 21 | -0.8904205149 | -0.6542175867 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.7496778699 au One-electron a energy: -1.7496778699 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.1599218746 au Kinetic a energy: 1.1599218746 au Kinetic b energy: 0.0000000000 au Potential energy: -2.9095997445 au Potential a energy: -2.9095997445 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.3552790591 au Two-electron aa energy: 0.3552790591 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 1.0094966458 au Hartree aa energy: 1.0094966458 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6542175867 au Exchange a energy: -0.6542175867 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.3943988108 au Nuclear repulsion: 0.5039782959 au UHF energy: -0.8904205149 au ------------------------------------------------- UHF HOMO a energy: -8.104623 eV UHF LUMO a energy: 5.138472 eV UHF HOMOa-LUMOa gap: 13.243095 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF 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7.26660357 47 7.37552188 48 8.00628143 49 8.00628143 50 8.11596878 51 8.11596878 52 8.20801783 53 8.20801783 54 8.36450598 55 8.36450598 56 8.67185909 57 8.89543916 58 9.25583799 59 9.25583799 60 9.42817690 61 9.61826019 62 9.64041501 63 9.64041501 64 9.95889122 65 9.97842499 66 9.97842499 67 10.63635281 68 12.72324770 69 22.44538879 70 26.05932973 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.04838684 2 0.15428959 3 0.26346389 4 0.45483035 5 0.45483035 6 0.46798344 7 0.71776126 8 0.72690724 9 0.72690724 10 1.04468182 11 1.11127496 12 1.28609031 13 1.69183511 14 1.69183511 15 1.88637219 16 1.88637219 17 1.90170402 18 2.09158047 19 2.09158047 20 2.24750121 21 2.24750121 22 2.38991105 23 2.38991105 24 2.48091650 25 2.92709609 26 3.09595570 27 3.09595570 28 3.18710574 29 3.25962774 30 4.28097209 31 4.35343840 32 4.35343840 33 4.51319736 34 4.61724914 35 4.61724914 36 5.61126994 37 5.61126994 38 5.80388115 39 5.80388115 40 5.82023804 41 6.26013702 42 6.26013702 43 6.29730982 44 6.29730982 45 7.29804273 46 7.29804273 47 7.42757278 48 8.05353432 49 8.05353432 50 8.15349922 51 8.15349922 52 8.25428685 53 8.25428685 54 8.40863107 55 8.40863107 56 8.71988590 57 8.93439947 58 9.29586469 59 9.29586469 60 9.48835940 61 9.68026218 62 9.68748895 63 9.68748895 64 9.98884118 65 10.02113579 66 10.02113579 67 10.68234926 68 12.76290209 69 22.45954787 70 26.07595469 Total CPU time for UHF = 1.693 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.268 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 | 0.501698 | 13.651894 | | 2 | 0.632476 | 17.210552 | | 3 | 0.699422 | 19.032253 | | 4 | 0.699422 | 19.032253 | | 5 | 0.956312 | 26.022568 | | 6 | 0.976792 | 26.579860 | | 7 | 0.995498 | 27.088869 | | 8 | 0.995498 | 27.088869 | | 9 | 1.068443 | 29.073809 | | 10 | 1.178842 | 32.077922 | | 11 | 1.178842 | 32.077922 | | 12 | 1.315644 | 35.800501 | | 13 | 1.345597 | 36.615558 | | 14 | 1.401067 | 38.124975 | | 15 | 1.423158 | 38.726091 | | 16 | 1.423158 | 38.726091 | | 17 | 1.520180 | 41.366191 | | 18 | 1.749827 | 47.615226 | | 19 | 1.824800 | 49.655334 | | 20 | 1.930657 | 52.535854 | ------------------------------------------------------------- *** 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| -20.171266 -1.316673| 0.713037 -1.558518| 0.929211 0.961080| -19.508704 -2.814534| | 2| -8.104623 4.198434| -0.078290 -0.545897| 0.964408 0.984431| -8.180126 3.661036| | 3| 5.138472 7.169218| -0.182593 -0.895542| 0.992836 0.964840| 4.957187 6.305163| | 4| 8.008944 12.376564| -0.212580 -0.858902| 0.989733 0.969707| 7.798546 11.543681| | 5| 10.348321 12.376564| -0.539705 -0.858902| 0.981258 0.969707| 9.818732 11.543681| | 6| 10.348321 12.734478| -0.539705 -1.489891| 0.981258 0.852324| 9.818732 11.464609| | 7| 16.926336 19.531279| -0.502079 -0.843036| 0.981649 0.908824| 16.433470 18.765108| | 8| 18.050930 19.780153| -0.461272 -0.520874| 0.977886 0.898899| 17.599859 19.311941| | 9| 18.050930 19.780153| -0.461272 -0.520874| 0.977886 0.898899| 17.599859 19.311941| | 10| 26.944038 28.427240| -0.645802 -0.798949| 0.890441 0.753388| 26.368989 27.825322| | 11| 28.078036 30.239332| -0.954984 -1.422965| 0.918682 0.842713| 27.200709 29.040181| | 12| 32.311908 34.996300| -0.805371 -2.788218| 0.674433 0.208937| 31.768739 34.413739| | 13| 44.023672 46.037178| -1.121525 -1.302332| 0.830126 0.751376| 43.092665 45.058637| | 14| 44.023672 46.037178| -1.121525 -1.302332| 0.830126 0.751376| 43.092665 45.058637| | 15| 48.949911 51.330802| -1.153152 -0.606621| 0.889479 0.888101| 47.924207 50.792061| | 16| 50.033004 51.330802| -0.547177 -0.606621| 0.898246 0.888101| 49.541504 50.792061| | 17| 50.033004 51.748002| -0.547177 -1.536938| 0.898246 0.619608| 49.541504 50.795703| | 18| 54.934689 56.914804| -1.243187 -1.454181| 0.817601 0.819244| 53.918259 55.723474| | 19| 54.934689 56.914804| -1.243187 -1.454181| 0.817601 0.819244| 53.918259 55.723474| | 20| 59.546148 61.157623| -0.981986 -1.081292| 0.799728 0.841304| 58.760827 60.247927| | 21| 59.546148 61.157623| -0.981986 -1.081292| 0.799728 0.841304| 58.760827 60.247927| | 22| 63.837310 65.032792| -0.530285 -0.910830| 0.498502 0.169413| 63.572962 64.878486| | 23| 63.837310 65.032792| -0.530285 -0.910830| 0.498502 0.169413| 63.572962 64.878486| | 24| 65.624517 67.509177| -1.429035 -1.555898| 0.712516 0.703413| 64.606306 66.414738| | 25| 78.130785 79.650342| 2.869273 -3.116318| 0.136225 0.060193| 78.521652 79.462761| | 26| 83.211469 84.245246| -2.427722 -2.355239| 0.640307 0.485127| 81.656981 83.102655| | 27| 83.211469 84.245246| -2.427722 -2.355239| 0.640307 0.485127| 81.656981 83.102655| | 28| 84.787836 86.725565| -1.042263 -0.891509| 0.248399 0.291538| 84.528939 86.465655| | 29| 86.609382 88.698989| -3.577040 -0.765985| 0.127759 0.102130| 86.152385 88.620758| | 30| 115.075726 116.491184| -1.114225 -0.827681| 0.538172 0.453323| 114.476081 116.115977| | 31| 117.085090 118.463093| -0.837313 -0.757821| 0.691722 0.711091| 116.505901 117.924213| | 32| 117.085090 118.463093| -0.837313 -0.757821| 0.691722 0.711091| 116.505901 117.924213| | 33| 121.240871 122.810355| -0.219859 -0.149428| 0.634885 0.586587| 121.101286 122.722703| | 34| 124.267268 125.641749| -1.144383 -0.840605| 0.672052 0.660847| 123.498183 125.086237| | 35| 124.267268 125.641749| -1.144383 -0.840605| 0.672052 0.660847| 123.498183 125.086237| | 36| 151.637136 152.690432| -2.452992 -2.403577| 0.086156 0.098718| 151.425796 152.453155| | 37| 151.637136 152.690432| -2.452992 -2.403577| 0.086156 0.098718| 151.425796 152.453155| | 38| 157.017075 157.931650| -0.827253 -0.856272| 0.943068 0.941173| 156.236919 157.125750| | 39| 157.017075 157.931650| -0.827253 -0.856272| 0.943068 0.941173| 156.236919 157.125750| | 40| 157.436125 158.376744| -0.486895 -0.057360| 0.668463 0.494571| 157.110653 158.348375| | 41| 169.127848 170.347005| -1.257373 -1.256633| 0.661704 0.672147| 168.295839 169.502363| | 42| 169.127848 170.347005| -1.257373 -1.256633| 0.661704 0.672147| 168.295839 169.502363| | 43| 170.483782 171.358528| -1.505132 -1.500706| 0.332520 0.556022| 169.983297 170.524103| | 44| 170.483782 171.358528| -1.505132 -1.500706| 0.332520 0.556022| 169.983297 170.524103| | 45| 197.734355 198.589858| -1.123839 -1.026029| 0.656982 0.652268| 196.996013 197.920612| | 46| 197.734355 198.589858| -1.123839 -1.026029| 0.656982 0.652268| 196.996013 197.920612| | 47| 200.698173 202.114550| -1.211119 -1.933835| 0.239347 0.175998| 200.408295 201.774200| | 48| 217.862014 219.147831| -2.599299 -2.724264| 0.779870 0.765046| 215.834898 217.063643| | 49| 217.862014 219.147831| -2.599299 -2.724264| 0.779870 0.765046| 215.834898 217.063643| | 50| 220.846759 221.868015| -2.132688 -1.837194| 0.213310 0.251515| 220.391837 221.405932| | 51| 220.846759 221.868015| -2.132688 -1.837194| 0.213310 0.251515| 220.391837 221.405932| | 52| 223.351542 224.610586| -2.429473 -2.633068| 0.533570 0.506183| 222.055246 223.277771| | 53| 223.351542 224.610586| -2.429473 -2.633068| 0.533570 0.506183| 222.055246 223.277771| | 54| 227.609801 228.810506| -2.563457 -2.151915| 0.279375 0.401994| 226.893636 227.945450| | 55| 227.609801 228.810506| -2.563457 -2.151915| 0.279375 0.401994| 226.893636 227.945450| | 56| 235.973305 237.280181| -1.305638 -1.316845| 0.682462 0.692800| 235.082257 236.367871| | 57| 242.057229 243.117393| -1.567132 -1.748485| 0.808226 0.575446| 240.790632 242.111233| | 58| 251.864180 252.953362| -2.217946 -2.213122| 0.754138 0.763749| 250.191543 251.263093| | 59| 251.864180 252.953362| -2.217946 -2.213122| 0.754138 0.763749| 250.191543 251.263093| | 60| 256.553761 258.191410| -3.168953 -3.073473| 0.383518 0.298501| 255.338409 257.273976| | 61| 261.726191 263.413351| -3.241626 -3.973639| 0.603730 0.403212| 259.769122 261.811132| | 62| 262.329054 263.610001| -2.566834 -2.447181| 0.326300 0.466424| 261.491495 262.468579| | 63| 262.329054 263.610001| -2.566834 -2.447181| 0.326300 0.466424| 261.491495 262.468579| | 64| 270.995233 271.810213| -6.998064 -3.172795| 0.025603 0.073249| 270.816064 271.577809| | 65| 271.526774 272.688994| -1.688742 -1.664999| 0.702526 0.639827| 270.340389 271.623683| | 66| 271.526774 272.688994| -1.688742 -1.664999| 0.702526 0.639827| 270.340389 271.623683| | 67| 289.429902 290.681529| 6.368191 -9.792305| 0.034265 0.051104| 289.648109 290.181106| | 68| 346.217205 347.296255| -0.402792 -0.974084| 0.134365 0.287684| 346.163084 347.016027| | 69| 610.770139 611.155427| -1.055719 -1.054050| 0.955635 0.956502| 609.761256 610.147227| | 70| 709.110481 709.562869| -0.300653 -0.326461| 0.677193 0.683263| 708.906880 709.339810| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -2.814534 eV UG0W0 HOMO-LUMO gap : -2.814534 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.921746 au RPA@UG0W0 correlation energy: -0.031326 au GM@UG0W0 total energy : -0.949678 au GM@UG0W0 correlation energy: -0.059257 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.219722 | -5.978950 | | 2 | 0.025823 | 0.702683 | | 3 | 0.188498 | 5.129295 | | 4 | 0.245792 | 6.688344 | | 5 | 0.375264 | 10.211463 | | 6 | 0.375264 | 10.211463 | | 7 | 0.397386 | 10.813413 | | 8 | 0.503071 | 13.689250 | | 9 | 0.641234 | 17.448857 | | 10 | 0.641234 | 17.448857 | | 11 | 0.643644 | 17.514452 | | 12 | 0.655309 | 17.831859 | | 13 | 0.780726 | 21.244637 | | 14 | 0.780726 | 21.244637 | | 15 | 0.789374 | 21.479956 | | 16 | 0.959565 | 26.111085 | | 17 | 1.018212 | 27.706946 | | 18 | 1.079162 | 29.365501 | | 19 | 1.079162 | 29.365501 | | 20 | 1.083317 | 29.478569 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -5.978950 eV f = 0.0000 = 0.0236 ------------------------------------------------------------- 1A -> 6B = 0.103982 2A -> 1B = 0.969964 2A -> 3B = -0.191961 ------------------------------------------------------------- Excitation n. 2: 0.702683 eV f = 0.0000 = 1.9959 ------------------------------------------------------------- 1A -> 1B = 0.681754 1A -> 3B = -0.189362 2A -> 2B = 0.601002 2A -> 6B = 0.361046 ------------------------------------------------------------- Excitation n. 3: 5.129295 eV f = 0.0000 = 0.1780 ------------------------------------------------------------- 1A -> 1B = -0.621879 1A -> 3B = 0.194936 2A -> 2B = 0.751816 ------------------------------------------------------------- Excitation n. 4: 6.688344 eV f = 0.0000 = 0.9826 ------------------------------------------------------------- 2A -> 1B = 0.203827 2A -> 3B = 0.969570 ------------------------------------------------------------- Excitation n. 5: 10.211463 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 4B = 0.993488 ------------------------------------------------------------- Excitation n. 6: 10.211463 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 5B = 0.993488 ------------------------------------------------------------- Excitation n. 7: 10.813413 eV f = 0.0000 = 0.8524 ------------------------------------------------------------- 1A -> 1B = -0.288346 2A -> 2B = -0.258942 2A -> 6B = 0.912273 ------------------------------------------------------------- Excitation n. 8: 13.689250 eV f = 0.0000 = 0.1716 ------------------------------------------------------------- 1A -> 2B = -0.835287 1A -> 6B = -0.380297 2A -> 1B = 0.120934 2A -> 7B = 0.370044 ------------------------------------------------------------- Excitation n. 9: 17.448857 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = -0.481314 2A -> 8B = -0.150414 2A -> 9B = 0.858266 ------------------------------------------------------------- Excitation n. 10: 17.448857 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.481314 2A -> 8B = 0.858266 2A -> 9B = 0.150414 ------------------------------------------------------------- Excitation n. 11: 17.514452 eV f = 0.0000 = 0.9966 ------------------------------------------------------------- 1A -> 1B = -0.250730 1A -> 3B = -0.941664 1A -> 11B = -0.111202 2A -> 6B = -0.148849 ------------------------------------------------------------- Excitation n. 12: 17.831859 eV f = 0.0000 = 0.8774 ------------------------------------------------------------- 1A -> 2B = 0.378391 2A -> 7B = 0.917823 ------------------------------------------------------------- Excitation n. 13: 21.244637 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = -0.865827 2A -> 8B = 0.101992 2A -> 9B = -0.477371 ------------------------------------------------------------- Excitation n. 14: 21.244637 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.865827 2A -> 8B = -0.477371 2A -> 9B = -0.101992 ------------------------------------------------------------- Excitation n. 15: 21.479956 eV f = 0.0000 = 0.9574 ------------------------------------------------------------- 1A -> 2B = -0.388343 1A -> 6B = 0.893423 1A -> 12B = 0.115944 2A -> 3B = 0.108962 ------------------------------------------------------------- Excitation n. 16: 26.111085 eV f = 0.0000 = 0.9900 ------------------------------------------------------------- 1A -> 7B = 0.505046 2A -> 10B = 0.852201 ------------------------------------------------------------- Excitation n. 17: 27.706946 eV f = 0.0000 = 0.9932 ------------------------------------------------------------- 1A -> 6B = 0.110585 1A -> 12B = -0.101920 2A -> 11B = 0.984099 ------------------------------------------------------------- Excitation n. 18: 29.365501 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.170258 1A -> 9B = 0.978703 ------------------------------------------------------------- Excitation n. 19: 29.365501 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.978703 1A -> 9B = 0.170258 ------------------------------------------------------------- Excitation n. 20: 29.478569 eV f = 0.0000 = 0.9965 ------------------------------------------------------------- 1A -> 7B = 0.851496 2A -> 10B = -0.508334 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 = -0.8904205149 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.482 seconds Total CPU time for QuAcK = 18.610 seconds