210 significant shell pairs computed in 0.000096 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.316887 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 2.4566439631 ------------------ Nuclear repulsion energy = 0.4070593928 ------------------ 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 = 1.154 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9172246423 | -0.7106448981 | 1.000000 | | 2 | -0.9365545626 | -0.6751199420 | 0.019503 | | 3 | -0.9387565454 | -0.6629065903 | 0.005606 | | 4 | -0.9390754443 | -0.6586466912 | 0.002658 | | 5 | -0.9391328805 | -0.6571304158 | 0.001352 | | 6 | -0.9391449216 | -0.6565795591 | 0.000682 | | 7 | -0.9391476680 | -0.6563756191 | 0.000341 | | 8 | -0.9391483209 | -0.6562988366 | 0.000171 | | 9 | -0.9391484793 | -0.6562695021 | 0.000085 | | 10 | -0.9391485180 | -0.6562581531 | 0.000042 | | 11 | -0.9391485276 | -0.6562537155 | 0.000021 | | 12 | -0.9391485299 | -0.6562519648 | 0.000011 | | 13 | -0.9391485305 | -0.6562512691 | 0.000005 | | 14 | -0.9391485307 | -0.6562509910 | 0.000003 | | 15 | -0.9391485307 | -0.6562508792 | 0.000001 | | 16 | -0.9391485307 | -0.6562508341 | 0.000001 | | 17 | -0.9391485307 | -0.6562508159 | 0.000000 | | 18 | -0.9391485307 | -0.6562508085 | 0.000000 | | 19 | -0.9391485307 | -0.6562508055 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.6746819256 au One-electron a energy: -1.6746819256 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.1299282862 au Kinetic a energy: 1.1299282862 au Kinetic b energy: 0.0000000000 au Potential energy: -2.8046102118 au Potential a energy: -2.8046102118 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.3284740020 au Two-electron aa energy: 0.3284740020 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9847248075 au Hartree aa energy: 0.9847248075 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6562508055 au Exchange a energy: -0.6562508055 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.3462079235 au Nuclear repulsion: 0.4070593928 au UHF energy: -0.9391485307 au ------------------------------------------------- UHF HOMO a energy: -9.648139 eV UHF LUMO a energy: 5.685123 eV UHF HOMOa-LUMOa gap: 15.333261 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: -0.456277 eV UHF HOMOb-LUMOb gap : 0.000000 eV 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8.29335509 55 8.29335509 56 8.56217794 57 8.56217794 58 8.64078983 59 9.07690247 60 9.26609256 61 9.63721116 62 9.63721116 63 9.65436690 64 9.71898863 65 9.77185145 66 9.77185145 67 10.01251795 68 10.95221904 69 22.63733132 70 24.23655792 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.01676787 2 0.14189789 3 0.28830638 4 0.43555618 5 0.46301224 6 0.46301224 7 0.67725945 8 0.70047115 9 0.70047115 10 1.01201591 11 1.17427490 12 1.26830936 13 1.73319279 14 1.73319279 15 1.78998968 16 1.93599217 17 1.93599217 18 2.02667058 19 2.02667058 20 2.09705501 21 2.09705501 22 2.30035895 23 2.30035895 24 2.42034641 25 2.79671473 26 2.91255939 27 2.91255939 28 3.12912166 29 3.15451549 30 4.02789208 31 4.42250815 32 4.44003511 33 4.44003511 34 4.56415727 35 4.56415727 36 5.06282975 37 5.67733323 38 5.67733323 39 5.71540014 40 5.71540014 41 5.98259605 42 5.98259605 43 6.15529425 44 6.15529425 45 6.46046828 46 6.65214581 47 6.65214581 48 7.86502864 49 7.86502864 50 8.10524917 51 8.10524917 52 8.26260636 53 8.26260636 54 8.33996883 55 8.33996883 56 8.60312515 57 8.60312515 58 8.68727486 59 9.12332739 60 9.29898718 61 9.68375231 62 9.68375231 63 9.70209987 64 9.77964277 65 9.81739648 66 9.81739648 67 10.07022374 68 10.99222910 69 22.65086951 70 24.25111558 Total CPU time for UHF = 1.491 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.934 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 | 0.576405 | 15.684789 | | 2 | 0.663839 | 18.063986 | | 3 | 0.765141 | 20.820535 | | 4 | 0.765141 | 20.820535 | | 5 | 0.899115 | 24.466179 | | 6 | 0.958154 | 26.072689 | | 7 | 0.996445 | 27.114644 | | 8 | 1.013792 | 27.586677 | | 9 | 1.013792 | 27.586677 | | 10 | 1.117092 | 30.397614 | | 11 | 1.117092 | 30.397614 | | 12 | 1.270749 | 34.578834 | | 13 | 1.321176 | 35.951024 | | 14 | 1.321176 | 35.951024 | | 15 | 1.352899 | 36.814259 | | 16 | 1.467124 | 39.922483 | | 17 | 1.564731 | 42.578496 | | 18 | 1.637563 | 44.560361 | | 19 | 1.801911 | 49.032509 | | 20 | 1.873953 | 50.992867 | ------------------------------------------------------------- *** 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| -18.045812 -0.456277| 0.456576 -1.261765| 0.943472 0.970306| -17.615046 -1.680575| | 2| -9.648139 3.861238| -0.040943 -0.582228| 0.964914 0.985561| -9.687646 3.287417| | 3| 5.685123 7.845216| -0.169965 -0.891090| 0.993765 0.970039| 5.516218 6.980824| | 4| 7.535494 11.852087| -0.165421 -1.434610| 0.992831 0.947074| 7.371259 10.493406| | 5| 10.584398 12.599205| -0.458593 -0.776437| 0.984785 0.973653| 10.132783 11.843225| | 6| 10.584398 12.599205| -0.458593 -0.776437| 0.984785 0.973653| 10.132783 11.843225| | 7| 15.814572 18.429168| -0.485871 -0.897736| 0.984349 0.912263| 15.336306 17.610197| | 8| 17.303907 19.060791| -0.403214 -0.930957| 0.985311 0.804671| 16.906616 18.311677| | 9| 17.303907 19.060791| -0.403214 -0.930957| 0.985311 0.804671| 16.906616 18.311677| | 10| 25.913466 27.538356| -0.267177 -0.783483| 0.500133 0.842780| 25.779842 26.878052| | 11| 29.648071 31.953648| -1.456432 -2.904263| 0.488099 0.187973| 28.937189 31.407726| | 12| 32.077427 34.512456| 0.706133 -2.063540| 0.127673 0.256121| 32.167581 33.983940| | 13| 45.312649 47.162578| -0.798113 -1.622602| 0.335470 0.569237| 45.044906 46.238933| | 14| 45.312649 47.162578| -0.798113 -1.622602| 0.335470 0.569237| 45.044906 46.238933| | 15| 46.004024 48.708100| -0.929900 -1.054189| 0.874695 0.548198| 45.190645 48.130195| | 16| 51.392601 52.681030| -0.820014 -0.833874| 0.820911 0.857573| 50.719442 51.965923| | 17| 51.392601 52.681030| -0.820014 -0.833874| 0.820911 0.857573| 50.719442 51.965923| | 18| 53.127999 55.148515| -1.261539 -0.512436| 0.766946 0.189746| 52.160466 55.051283| | 19| 53.127999 55.148515| -1.261539 -0.512436| 0.766946 0.189746| 52.160466 55.051283| | 20| 55.424297 57.063773| -0.651014 -0.763945| 0.906958 0.895240| 54.833854 56.379859| | 21| 55.424297 57.063773| -0.651014 -0.763945| 0.906958 0.895240| 54.833854 56.379859| | 22| 61.359358 62.595955| -0.868031 -0.801429| 0.931070 0.853896| 60.551161 61.911618| | 23| 61.359358 62.595955| -0.868031 -0.801429| 0.931070 0.853896| 60.551161 61.911618| | 24| 63.852626 65.860980| -1.394336 -1.675466| 0.752421 0.777855| 62.803499 64.557710| | 25| 74.792892 76.102484| -1.647301 -0.352389| 0.445529 0.133963| 74.058971 76.055277| | 26| 78.120659 79.254778| -1.759575 -2.110758| 0.536053 0.470714| 77.177433 78.261215| | 27| 78.120659 79.254778| -1.759575 -2.110758| 0.536053 0.470714| 77.177433 78.261215| | 28| 82.790654 85.147738| -3.946886 -4.263026| 0.052894 0.072255| 82.581888 84.839712| | 29| 83.941022 85.838739| 7.807445 9.954354| 0.051558 0.031092| 84.343556 86.148238| | 30| 108.218184 109.604526| -5.782527 -6.953372| 0.059078 0.034490| 107.876565 109.364706| | 31| 119.096413 120.342577| -2.154810 -1.717329| 0.260205 0.219939| 118.535720 119.964869| | 32| 119.411361 120.819509| -0.921772 -0.917821| 0.479494 0.705129| 118.969377 120.172328| | 33| 119.411361 120.819509| -0.921772 -0.917821| 0.479494 0.705129| 118.969377 120.172328| | 34| 122.845726 124.197045| -0.817443 -0.900307| 0.905956 0.888350| 122.105159 123.397258| | 35| 122.845726 124.197045| -0.817443 -0.900307| 0.905956 0.888350| 122.105159 123.397258| | 36| 136.603057 137.766615| -1.071084 -0.964678| 0.839522 0.753581| 135.703858 137.039651| | 37| 153.495675 154.488106| -0.180590 -0.233172| 0.804014 0.783816| 153.350478 154.305343| | 38| 153.495675 154.488106| -0.180590 -0.233172| 0.804014 0.783816| 153.350478 154.305343| | 39| 154.480866 155.523959| -0.717886 -0.579153| 0.757432 0.540137| 153.937116 155.211137| | 40| 154.480866 155.523959| -0.717886 -0.579153| 0.757432 0.540137| 153.937116 155.211137| | 41| 161.885430 162.794731| -0.800889 -0.836388| 0.949608 0.946626| 161.124899 162.002984| | 42| 161.885430 162.794731| -0.800889 -0.836388| 0.949608 0.946626| 161.124899 162.002984| | 43| 166.599613 167.494088| -0.962363 -1.023529| 0.947624 0.939287| 165.687654 166.532700| | 44| 166.599613 167.494088| -0.962363 -1.023529| 0.947624 0.939287| 165.687654 166.532700| | 45| 174.537580 175.798296| -1.373349 -1.448812| 0.597400 0.455947| 173.717142 175.137715| | 46| 180.125383 181.014108| -7.800332 -8.345236| 0.045824 0.052813| 179.767943 180.573367| | 47| 180.125383 181.014108| -7.800332 -8.345236| 0.045824 0.052813| 179.767943 180.573367| | 48| 213.068812 214.018330| 0.252687 0.365831| 0.542282 0.511046| 213.205839 214.205287| | 49| 213.068812 214.018330| 0.252687 0.365831| 0.542282 0.511046| 213.205839 214.205287| | 50| 219.270893 220.555064| -1.938796 -2.960981| 0.176477 0.162501| 218.928740 220.073900| | 51| 219.270893 220.555064| -1.938796 -2.960981| 0.176477 0.162501| 218.928740 220.073900| | 52| 223.583604 224.836971| -2.166250 -2.308147| 0.827169 0.813326| 221.791749 222.959695| | 53| 223.583604 224.836971| -2.166250 -2.308147| 0.827169 0.813326| 221.791749 222.959695| | 54| 225.673687 226.942111| -1.940581 -2.032183| 0.718557 0.736592| 224.279268 225.445221| | 55| 225.673687 226.942111| -1.940581 -2.032183| 0.718557 0.736592| 224.279268 225.445221| | 56| 232.988729 234.102959| -1.881567 -2.045085| 0.839705 0.780821| 231.408767 232.506115| | 57| 232.988729 234.102959| -1.881567 -2.045085| 0.839705 0.780821| 231.408767 232.506115| | 58| 235.127868 236.392790| -1.479381 -1.530763| 0.852586 0.848586| 233.866567 235.093805| | 59| 246.995097 248.258383| -2.413365 -2.477425| 0.844987 0.827008| 244.955834 246.209533| | 60| 252.143222 253.038330| 1.164816 1.274496| 0.076104 0.072370| 252.231868 253.130566| | 61| 262.241873 263.508322| -1.812946 -1.895509| 0.644388 0.629924| 261.073632 262.314296| | 62| 262.241873 263.508322| -1.812946 -1.895509| 0.644388 0.629924| 261.073632 262.314296| | 63| 262.708705 264.007585| -1.335318 -1.468419| 0.411017 0.422038| 262.159866 263.387856| | 64| 264.467151 266.117634| -2.391916 -2.598491| 0.692883 0.708662| 262.809834 264.276184| | 65| 265.905622 267.144965| -1.919437 -2.018551| 0.741188 0.716288| 264.482957 265.699101| | 66| 265.905622 267.144965| -1.919437 -2.018551| 0.741188 0.716288| 264.482957 265.699101| | 67| 272.454491 274.024746| -3.160663 -3.787646| 0.731495 0.407538| 270.142481 272.481136| | 68| 298.025060 299.113789| -3.619609 -7.920622| 0.026992 0.051544| 297.927359 298.705529| | 69| 615.993161 616.361554| -0.928705 -0.916285| 0.957699 0.926159| 615.103741 615.512929| | 70| 659.510333 659.906468| -1.667257 -1.689126| 0.478406 0.470252| 658.712707 659.112153| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -1.680575 eV UG0W0 HOMO-LUMO gap : -1.680575 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.969843 au RPA@UG0W0 correlation energy: -0.030694 au GM@UG0W0 total energy : -0.997531 au GM@UG0W0 correlation energy: -0.058383 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.129168 | -3.514845 | | 2 | 0.025734 | 0.700268 | | 3 | 0.229369 | 6.241441 | | 4 | 0.312655 | 8.507770 | | 5 | 0.413746 | 11.258615 | | 6 | 0.428887 | 11.670610 | | 7 | 0.435723 | 11.856633 | | 8 | 0.435723 | 11.856633 | | 9 | 0.608114 | 16.547629 | | 10 | 0.626648 | 17.051960 | | 11 | 0.626648 | 17.051960 | | 12 | 0.655762 | 17.844201 | | 13 | 0.709461 | 19.305404 | | 14 | 0.767575 | 20.886780 | | 15 | 0.767575 | 20.886780 | | 16 | 0.900739 | 24.510354 | | 17 | 0.981629 | 26.711473 | | 18 | 0.981629 | 26.711473 | | 19 | 1.046149 | 28.467175 | | 20 | 1.137844 | 30.962312 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -3.514845 eV f = 0.0000 = 0.0191 ------------------------------------------------------------- 1A -> 2B = -0.148818 1A -> 4B = 0.145437 2A -> 1B = 0.947146 2A -> 3B = -0.234019 ------------------------------------------------------------- Excitation n. 2: 0.700268 eV f = 0.0000 = 1.9964 ------------------------------------------------------------- 1A -> 1B = 0.679215 1A -> 3B = -0.216471 2A -> 2B = -0.585102 2A -> 4B = 0.375188 ------------------------------------------------------------- Excitation n. 3: 6.241441 eV f = 0.0000 = 0.1744 ------------------------------------------------------------- 1A -> 1B = -0.619781 1A -> 3B = 0.192636 2A -> 2B = -0.751305 ------------------------------------------------------------- Excitation n. 4: 8.507770 eV f = 0.0000 = 0.9708 ------------------------------------------------------------- 1A -> 4B = 0.170514 2A -> 1B = -0.272917 2A -> 3B = -0.938654 ------------------------------------------------------------- Excitation n. 5: 11.258615 eV f = 0.0000 = 0.8770 ------------------------------------------------------------- 1A -> 1B = 0.314964 1A -> 3B = 0.188517 2A -> 2B = -0.284858 2A -> 4B = -0.877177 ------------------------------------------------------------- Excitation n. 6: 11.670610 eV f = 0.0000 = 0.1395 ------------------------------------------------------------- 1A -> 2B = -0.867796 1A -> 4B = 0.349819 2A -> 1B = -0.161227 2A -> 3B = 0.154151 2A -> 7B = 0.267303 ------------------------------------------------------------- Excitation n. 7: 11.856633 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.129705 2A -> 5B = -0.989878 ------------------------------------------------------------- Excitation n. 8: 11.856633 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.129705 2A -> 6B = 0.989878 ------------------------------------------------------------- Excitation n. 9: 16.547629 eV f = 0.0000 = 0.9837 ------------------------------------------------------------- 1A -> 1B = -0.231889 1A -> 3B = -0.921988 2A -> 4B = -0.259774 ------------------------------------------------------------- Excitation n. 10: 17.051960 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.215025 1A -> 6B = -0.638064 2A -> 8B = -0.279121 2A -> 9B = 0.680582 ------------------------------------------------------------- Excitation n. 11: 17.051960 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.638064 1A -> 6B = -0.215025 2A -> 8B = 0.680582 2A -> 9B = 0.279121 ------------------------------------------------------------- Excitation n. 12: 17.844201 eV f = 0.0000 = 0.9543 ------------------------------------------------------------- 1A -> 2B = 0.327579 1A -> 4B = 0.111527 2A -> 7B = 0.930938 ------------------------------------------------------------- Excitation n. 13: 19.305404 eV f = 0.0000 = 0.9293 ------------------------------------------------------------- 1A -> 2B = -0.338393 1A -> 4B = -0.885826 2A -> 3B = -0.176128 2A -> 7B = 0.211950 ------------------------------------------------------------- Excitation n. 14: 20.886780 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.731270 2A -> 8B = -0.674216 ------------------------------------------------------------- Excitation n. 15: 20.886780 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.731270 2A -> 9B = 0.674216 ------------------------------------------------------------- Excitation n. 16: 24.510354 eV f = 0.0000 = 0.9792 ------------------------------------------------------------- 1A -> 3B = 0.116631 1A -> 7B = -0.839920 2A -> 10B = 0.518764 ------------------------------------------------------------- Excitation n. 17: 26.711473 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.988525 2A -> 5B = -0.132230 ------------------------------------------------------------- Excitation n. 18: 26.711473 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.988525 2A -> 6B = -0.132230 ------------------------------------------------------------- Excitation n. 19: 28.467175 eV f = 0.0000 = 0.9997 ------------------------------------------------------------- 1A -> 7B = -0.516224 2A -> 10B = -0.841828 ------------------------------------------------------------- Excitation n. 20: 30.962312 eV f = 0.0000 = 0.9951 ------------------------------------------------------------- 1A -> 4B = -0.112254 1A -> 10B = 0.119753 1A -> 12B = -0.197144 2A -> 11B = 0.960934 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 = -0.9391485307 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.472 seconds Total CPU time for QuAcK = 18.052 seconds