210 significant shell pairs computed in 0.000104 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.525514 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 2.1731850443 ------------------ Nuclear repulsion energy = 0.4601540962 ------------------ 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 = 1.138 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8890111381 | -0.7237534882 | 1.000000 | | 2 | -0.9103535408 | -0.6794328299 | 0.017701 | | 3 | -0.9127219761 | -0.6644565644 | 0.004690 | | 4 | -0.9130759828 | -0.6592685150 | 0.002430 | | 5 | -0.9131450163 | -0.6574101409 | 0.001287 | | 6 | -0.9131609257 | -0.6567216129 | 0.000675 | | 7 | -0.9131649066 | -0.6564585565 | 0.000353 | | 8 | -0.9131659407 | -0.6563553728 | 0.000184 | | 9 | -0.9131662142 | -0.6563140128 | 0.000096 | | 10 | -0.9131662871 | -0.6562971451 | 0.000050 | | 11 | -0.9131663067 | -0.6562901731 | 0.000026 | | 12 | -0.9131663120 | -0.6562872616 | 0.000014 | | 13 | -0.9131663134 | -0.6562860365 | 0.000007 | | 14 | -0.9131663138 | -0.6562855180 | 0.000004 | | 15 | -0.9131663139 | -0.6562852977 | 0.000002 | | 16 | -0.9131663139 | -0.6562852037 | 0.000001 | | 17 | -0.9131663139 | -0.6562851636 | 0.000001 | | 18 | -0.9131663139 | -0.6562851464 | 0.000000 | | 19 | -0.9131663139 | -0.6562851391 | 0.000000 | | 20 | -0.9131663139 | -0.6562851359 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.7186275929 au One-electron a energy: -1.7186275929 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.1493330689 au Kinetic a energy: 1.1493330689 au Kinetic b energy: 0.0000000000 au Potential energy: -2.8679606618 au Potential a energy: -2.8679606618 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.3453071828 au Two-electron aa energy: 0.3453071828 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 1.0015923187 au Hartree aa energy: 1.0015923187 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6562851359 au Exchange a energy: -0.6562851359 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.3733204101 au Nuclear repulsion: 0.4601540962 au UHF energy: -0.9131663139 au ------------------------------------------------- UHF HOMO a energy: -8.770501 eV UHF LUMO a energy: 5.383354 eV UHF HOMOa-LUMOa gap: 14.153855 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: -0.901828 eV UHF HOMOb-LUMOb 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44 6.19465214 45 6.96761326 46 6.98221427 47 6.98221427 48 8.03730398 49 8.03730398 50 8.21294884 51 8.21294884 52 8.35716419 53 8.35716419 54 8.36354701 55 8.36354701 56 8.59385799 57 8.67111350 58 8.67111350 59 9.00777569 60 9.52129092 61 9.62555456 62 9.62555456 63 9.64767763 64 9.68939380 65 9.83034150 66 9.83034150 67 10.38954453 68 11.93110952 69 22.58483898 70 25.37070494 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.03314158 2 0.14960974 3 0.27430507 4 0.45454492 5 0.45864072 6 0.45864072 7 0.70284479 8 0.71663547 9 0.71663547 10 1.03349353 11 1.13915511 12 1.27785928 13 1.70827283 14 1.70827283 15 1.85722323 16 1.90431064 17 1.90431064 18 2.06400190 19 2.06400190 20 2.18409147 21 2.18409147 22 2.35347939 23 2.35347939 24 2.46157692 25 2.90749909 26 3.03238042 27 3.03238042 28 3.17273646 29 3.18040285 30 4.31190188 31 4.33966759 32 4.39768849 33 4.39768849 34 4.58585603 35 4.58585603 36 5.40642326 37 5.59463874 38 5.59463874 39 5.88753351 40 5.88753351 41 5.97399693 42 5.97399693 43 6.22721805 44 6.22721805 45 7.01445998 46 7.01445998 47 7.01706895 48 8.08460896 49 8.08460896 50 8.25904361 51 8.25904361 52 8.40153429 53 8.40153429 54 8.40280277 55 8.40280277 56 8.63963867 57 8.70887970 58 8.70887970 59 9.05145193 60 9.58131914 61 9.67250287 62 9.67250287 63 9.68148434 64 9.74556395 65 9.87551054 66 9.87551054 67 10.43877566 68 11.97082394 69 22.59852075 70 25.38654786 Total CPU time for UHF = 1.545 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.533 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 | 0.533882 | 14.527674 | | 2 | 0.645190 | 17.556512 | | 3 | 0.727851 | 19.805832 | | 4 | 0.727851 | 19.805832 | | 5 | 0.930116 | 25.309748 | | 6 | 0.980714 | 26.686597 | | 7 | 1.005581 | 27.363244 | | 8 | 1.005581 | 27.363244 | | 9 | 1.025283 | 27.899364 | | 10 | 1.149542 | 31.280624 | | 11 | 1.149542 | 31.280624 | | 12 | 1.313725 | 35.748281 | | 13 | 1.366261 | 37.177848 | | 14 | 1.378434 | 37.509097 | | 15 | 1.378434 | 37.509097 | | 16 | 1.399027 | 38.069466 | | 17 | 1.539075 | 41.880377 | | 18 | 1.701975 | 46.313106 | | 19 | 1.814363 | 49.371344 | | 20 | 1.922145 | 52.304222 | ------------------------------------------------------------- *** 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| -19.203164 -0.901828| 0.595216 -1.421250| 0.935735 0.965510| -18.646199 -2.274059| | 2| -8.770501 4.071088| -0.059577 -0.554645| 0.964572 0.985347| -8.827967 3.524570| | 3| 5.383354 7.464221| -0.177078 -0.896491| 0.993302 0.967343| 5.207461 6.597007| | 4| 7.785278 12.368797| -0.188300 -1.524335| 0.991350 0.920664| 7.598607 10.965397| | 5| 10.451567 12.480250| -0.502768 -0.822552| 0.982934 0.971619| 9.957379 11.681042| | 6| 10.451567 12.480250| -0.502768 -0.822552| 0.982934 0.971619| 9.957379 11.681042| | 7| 16.519777 19.125381| -0.493298 -0.709791| 0.983113 0.719088| 16.034810 18.614978| | 8| 17.761252 19.500644| -0.430206 -0.072096| 0.982284 0.501817| 17.338668 19.464465| | 9| 17.761252 19.500644| -0.430206 -0.072096| 0.982284 0.501817| 17.338668 19.464465| | 10| 26.565204 28.122791| -0.547188 -0.818055| 0.876309 0.847264| 26.085699 27.429683| | 11| 28.790695 30.997989| -1.037274 -1.642578| 0.881246 0.738456| 27.876602 29.785017| | 12| 32.204007 34.772322| -0.929629 -2.478123| 0.411731 0.326151| 31.821250 33.964080| | 13| 44.535562 46.484471| -1.002398 -1.190346| 0.414890 0.640709| 44.119677 45.721806| | 14| 44.535562 46.484471| -1.002398 -1.190346| 0.414890 0.640709| 44.119677 45.721806| | 15| 47.740301 50.537618| -1.013775 -0.623766| 0.859558 0.212482| 46.868903 50.405079| | 16| 50.521212 51.818932| -0.607392 -0.670242| 0.904731 0.899663| 49.971685 51.215941| | 17| 50.521212 51.818932| -0.607392 -0.670242| 0.904731 0.899663| 49.971685 51.215941| | 18| 54.156151 56.164352| -1.221323 -1.470396| 0.632479 0.657931| 53.383690 55.196934| | 19| 54.156151 56.164352| -1.221323 -1.470396| 0.632479 0.657931| 53.383690 55.196934| | 20| 57.805814 59.432156| -0.785021 -0.879599| 0.909193 0.892441| 57.092079 58.647166| | 21| 57.805814 59.432156| -0.785021 -0.879599| 0.909193 0.892441| 57.092079 58.647166| | 22| 62.823333 64.041436| -1.088425 -1.071007| 0.833923 0.878303| 61.915670 63.100767| | 23| 62.823333 64.041436| -1.088425 -1.071007| 0.833923 0.878303| 61.915670 63.100767| | 24| 65.047531 66.982920| -1.452056 -1.629788| 0.755774 0.746086| 63.950105 65.766958| | 25| 77.790936 79.117080| -1.324719 -0.053756| 0.191964 0.351768| 77.536638 79.098170| | 26| 81.432283 82.515274| -2.355991 -1.930993| 0.656976 0.599694| 79.884455 81.357269| | 27| 81.432283 82.515274| -2.355991 -1.930993| 0.656976 0.599694| 79.884455 81.357269| | 28| 84.213247 86.334556| -8.519838 -2.409240| 0.045408 0.110838| 83.826377 86.067521| | 29| 84.402127 86.543170| -3.627551 -4.019288| 0.147322 0.127695| 83.867708 86.029926| | 30| 115.865286 117.332827| 0.772047 1.535856| 0.543416 0.284209| 116.284829 117.769331| | 31| 116.754199 118.088370| -1.223258 -0.907913| 0.485450 0.644701| 116.160368 117.503037| | 32| 118.286585 119.667199| -0.646782 -0.536158| 0.761191 0.744090| 117.794260 119.268249| | 33| 118.286585 119.667199| -0.646782 -0.536158| 0.761191 0.744090| 117.794260 119.268249| | 34| 123.419741 124.787499| -0.702312 -0.983193| 0.591564 0.473956| 123.004279 124.321508| | 35| 123.419741 124.787499| -0.702312 -0.983193| 0.591564 0.473956| 123.004279 124.321508| | 36| 146.063412 147.116270| 0.510039 1.112692| 0.301502 0.202700| 146.217189 147.341813| | 37| 151.210119 152.237874| -0.530286 -0.475096| 0.762435 0.708287| 150.805810 151.901370| | 38| 151.210119 152.237874| -0.530286 -0.475096| 0.762435 0.708287| 150.805810 151.901370| | 39| 159.294769 160.207947| -0.847434 -0.878967| 0.944660 0.943296| 158.494232 159.378820| | 40| 159.294769 160.207947| -0.847434 -0.878967| 0.944660 0.943296| 158.494232 159.378820| | 41| 161.419794 162.560737| -0.967986 -0.878057| 0.640236 0.639670| 160.800054 161.999070| | 42| 161.419794 162.560737| -0.967986 -0.878057| 0.640236 0.639670| 160.800054 161.999070| | 43| 168.565071 169.451234| -1.114387 -1.077416| 0.925057 0.898598| 167.534199 168.483070| | 44| 168.565071 169.451234| -1.114387 -1.077416| 0.925057 0.898598| 167.534199 168.483070| | 45| 189.598414 190.873178| -1.020499 1.340917| 0.468788 0.221067| 189.120017 191.169611| | 46| 189.995728 190.873178| 0.641700 1.340917| 0.396048 0.221067| 190.249872 191.169611| | 47| 189.995728 190.944172| 0.641700 -2.552061| 0.396048 0.175272| 190.249872 190.496866| | 48| 218.706181 219.993415| -3.190044 -3.443099| 0.338588 0.336389| 217.626069 218.835195| | 49| 218.706181 219.993415| -3.190044 -3.443099| 0.338588 0.336389| 217.626069 218.835195| | 50| 223.485721 224.740024| -2.321794 -2.501889| 0.833932 0.799326| 221.549503 222.740199| | 51| 223.485721 224.740024| -2.321794 -2.501889| 0.833932 0.799326| 221.549503 222.740199| | 52| 227.410021 228.617393| -2.765371 -0.732369| 0.194364 0.258173| 226.872533 228.428315| | 53| 227.410021 228.617393| -2.765371 -0.732369| 0.194364 0.258173| 226.872533 228.428315| | 54| 227.583706 228.651910| -1.013664 -1.562648| 0.526908 0.340041| 227.049599 228.120546| | 55| 227.583706 228.651910| -1.013664 -1.562648| 0.526908 0.340041| 227.049599 228.120546| | 56| 233.850787 235.096543| -1.850934 -1.895396| 0.697788 0.694255| 232.559227 233.780655| | 57| 235.953017 236.980687| -1.550631 -1.573652| 0.832228 0.819205| 234.662539 235.691543| | 58| 235.953017 236.980687| -1.550631 -1.573652| 0.832228 0.819205| 234.662539 235.691543| | 59| 245.114061 246.302553| -1.858773 -1.890709| 0.880599 0.872408| 243.477229 244.653082| | 60| 259.087523 260.720974| -3.139880 -4.108291| 0.225070 0.131567| 258.380828 260.180459| | 61| 261.924681 263.202209| -1.973496 -2.064684| 0.781971 0.763136| 260.381463 261.626575| | 62| 261.924681 263.202209| -1.973496 -2.064684| 0.781971 0.763136| 260.381463 261.626575| | 63| 262.526680 263.446608| 1.003988 1.270261| 0.084203 0.072610| 262.611219 263.538842| | 64| 263.661835 265.190302| -2.248775 -2.444415| 0.789901 0.787202| 261.885526 263.266055| | 65| 267.497217 268.726330| -2.426606 -1.335022| 0.268030 0.211298| 266.846814 268.444241| | 66| 267.497217 268.726330| -2.426606 -1.335022| 0.268030 0.211298| 266.846814 268.444241| | 67| 282.713907 284.053554| -3.695461 -3.739964| 0.453116 0.466973| 281.039433 282.307090| | 68| 324.662027 325.742711| -0.768195 -0.567187| 0.631153 0.611802| 324.177178 325.395705| | 69| 614.564772 614.937072| -1.025506 -1.006621| 0.932598 0.946074| 613.608387 613.984734| | 70| 690.372046 690.803153| -0.897520 -0.902149| 0.925447 0.925208| 689.541438 689.968478| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -2.274059 eV UG0W0 HOMO-LUMO gap : -2.274059 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.944273 au RPA@UG0W0 correlation energy: -0.031107 au GM@UG0W0 total energy : -0.972152 au GM@UG0W0 correlation energy: -0.058985 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.179759 | -4.891498 | | 2 | 0.025424 | 0.691826 | | 3 | 0.206740 | 5.625694 | | 4 | 0.274685 | 7.474558 | | 5 | 0.401083 | 10.914018 | | 6 | 0.401083 | 10.914018 | | 7 | 0.401739 | 10.931874 | | 8 | 0.470155 | 12.793564 | | 9 | 0.625366 | 17.017081 | | 10 | 0.649160 | 17.664549 | | 11 | 0.649160 | 17.664549 | | 12 | 0.665863 | 18.119046 | | 13 | 0.749796 | 20.402979 | | 14 | 0.779518 | 21.211767 | | 15 | 0.779518 | 21.211767 | | 16 | 0.946193 | 25.747221 | | 17 | 1.055788 | 28.729454 | | 18 | 1.055788 | 28.729454 | | 19 | 1.060477 | 28.857056 | | 20 | 1.065392 | 28.990779 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -4.891498 eV f = 0.0000 = 0.0217 ------------------------------------------------------------- 1A -> 2B = 0.111265 1A -> 4B = -0.121073 2A -> 1B = 0.961211 2A -> 3B = -0.212041 ------------------------------------------------------------- Excitation n. 2: 0.691826 eV f = 0.0000 = 1.9964 ------------------------------------------------------------- 1A -> 1B = -0.680242 1A -> 3B = 0.202252 2A -> 2B = -0.590377 2A -> 4B = 0.373424 ------------------------------------------------------------- Excitation n. 3: 5.625694 eV f = 0.0000 = 0.1795 ------------------------------------------------------------- 1A -> 1B = -0.617840 1A -> 3B = 0.196687 2A -> 2B = 0.753811 ------------------------------------------------------------- Excitation n. 4: 7.474558 eV f = 0.0000 = 0.9821 ------------------------------------------------------------- 1A -> 4B = -0.111548 2A -> 1B = -0.231266 2A -> 3B = -0.960135 ------------------------------------------------------------- Excitation n. 5: 10.914018 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 6B = -0.993689 ------------------------------------------------------------- Excitation n. 6: 10.914018 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 5B = 0.993689 ------------------------------------------------------------- Excitation n. 7: 10.931874 eV f = 0.0000 = 0.8574 ------------------------------------------------------------- 1A -> 1B = -0.304057 1A -> 3B = -0.117798 2A -> 2B = -0.273498 2A -> 4B = -0.897950 ------------------------------------------------------------- Excitation n. 8: 12.793564 eV f = 0.0000 = 0.1313 ------------------------------------------------------------- 1A -> 2B = -0.858710 1A -> 4B = 0.382235 2A -> 1B = 0.140960 2A -> 7B = -0.295123 ------------------------------------------------------------- Excitation n. 9: 17.017081 eV f = 0.0000 = 0.9925 ------------------------------------------------------------- 1A -> 1B = 0.247143 1A -> 3B = 0.935198 1A -> 11B = 0.102915 2A -> 4B = -0.190558 ------------------------------------------------------------- Excitation n. 10: 17.664549 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.635494 2A -> 9B = 0.767810 ------------------------------------------------------------- Excitation n. 11: 17.664549 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.635494 2A -> 8B = 0.767810 ------------------------------------------------------------- Excitation n. 12: 18.119046 eV f = 0.0000 = 0.9300 ------------------------------------------------------------- 1A -> 2B = -0.328399 2A -> 7B = 0.937637 ------------------------------------------------------------- Excitation n. 13: 20.402979 eV f = 0.0000 = 0.9475 ------------------------------------------------------------- 1A -> 2B = -0.377162 1A -> 4B = -0.890275 1A -> 12B = 0.107378 2A -> 3B = 0.134466 2A -> 7B = -0.139942 ------------------------------------------------------------- Excitation n. 14: 21.211767 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.768395 2A -> 9B = -0.637039 ------------------------------------------------------------- Excitation n. 15: 21.211767 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.768395 2A -> 8B = 0.637039 ------------------------------------------------------------- Excitation n. 16: 25.747221 eV f = 0.0000 = 0.9861 ------------------------------------------------------------- 1A -> 3B = -0.105446 1A -> 7B = 0.649366 2A -> 10B = 0.746446 ------------------------------------------------------------- Excitation n. 17: 28.729454 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.991602 2A -> 6B = 0.101082 ------------------------------------------------------------- Excitation n. 18: 28.729454 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.991602 2A -> 5B = -0.101082 ------------------------------------------------------------- Excitation n. 19: 28.857056 eV f = 0.0000 = 0.9940 ------------------------------------------------------------- 1A -> 4B = 0.107063 1A -> 12B = 0.135147 2A -> 11B = -0.979194 ------------------------------------------------------------- Excitation n. 20: 28.990779 eV f = 0.0000 = 0.9979 ------------------------------------------------------------- 1A -> 7B = 0.745502 2A -> 10B = -0.650222 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 = -0.9131663139 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.503 seconds Total CPU time for QuAcK = 17.720 seconds