210 significant shell pairs computed in 0.000104 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.351091 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 1.7952398192 ------------------ Nuclear repulsion energy = 0.5570286428 ------------------ 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 = 1.114 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8334484204 | -0.7386537652 | 1.000000 | | 2 | -0.8587363829 | -0.6803313667 | 0.015479 | | 3 | -0.8615036486 | -0.6610620633 | 0.005282 | | 4 | -0.8619517549 | -0.6543546130 | 0.002957 | | 5 | -0.8620509497 | -0.6518611701 | 0.001647 | | 6 | -0.8620767623 | -0.6508748807 | 0.000916 | | 7 | -0.8620839743 | -0.6504644763 | 0.000509 | | 8 | -0.8620860597 | -0.6502871741 | 0.000283 | | 9 | -0.8620866749 | -0.6502085564 | 0.000157 | | 10 | -0.8620868588 | -0.6501730883 | 0.000087 | | 11 | -0.8620869142 | -0.6501569071 | 0.000049 | | 12 | -0.8620869311 | -0.6501494723 | 0.000027 | | 13 | -0.8620869362 | -0.6501460409 | 0.000015 | | 14 | -0.8620869378 | -0.6501444528 | 0.000008 | | 15 | -0.8620869383 | -0.6501437165 | 0.000005 | | 16 | -0.8620869384 | -0.6501433748 | 0.000003 | | 17 | -0.8620869385 | -0.6501432160 | 0.000001 | | 18 | -0.8620869385 | -0.6501431423 | 0.000001 | | 19 | -0.8620869385 | -0.6501431080 | 0.000000 | | 20 | -0.8620869385 | -0.6501430921 | 0.000000 | | 21 | -0.8620869385 | -0.6501430847 | 0.000000 | | 22 | -0.8620869385 | -0.6501430813 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.7824866148 au One-electron a energy: -1.7824866148 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.1682862791 au Kinetic a energy: 1.1682862791 au Kinetic b energy: 0.0000000000 au Potential energy: -2.9507728939 au Potential a energy: -2.9507728939 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.3633710335 au Two-electron aa energy: 0.3633710335 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 1.0135141148 au Hartree aa energy: 1.0135141148 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6501430813 au Exchange a energy: -0.6501430813 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.4191155813 au Nuclear repulsion: 0.5570286428 au UHF energy: -0.8620869385 au ------------------------------------------------- UHF HOMO a energy: -7.382682 eV UHF LUMO a energy: 4.849303 eV UHF HOMOa-LUMOa gap: 12.231985 eV 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7.53014756 47 7.71744101 48 7.78639966 49 7.78639966 50 7.95652344 51 7.95652344 52 8.24667732 53 8.24667732 54 8.33026195 55 8.33026195 56 8.71145523 57 8.96412487 58 9.36401316 59 9.50322842 60 9.56270834 61 9.56270834 62 9.65180501 63 9.65180501 64 10.41145168 65 10.52976817 66 10.52976817 67 10.94521371 68 13.53949706 69 22.68257132 70 26.17952261 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.06851958 2 0.15847795 3 0.25137276 4 0.44965949 5 0.44965949 6 0.48194074 7 0.73276967 8 0.73592483 9 0.73592483 10 1.05514240 11 1.08114445 12 1.29653101 13 1.67356845 14 1.67356845 15 1.87052511 16 1.87052511 17 1.95510108 18 2.11750492 19 2.11750492 20 2.31574156 21 2.31574156 22 2.42484017 23 2.42484017 24 2.51031743 25 2.91291423 26 3.14065022 27 3.14065022 28 3.20051051 29 3.34090324 30 4.27383847 31 4.29398143 32 4.29398143 33 4.66384960 34 4.66384960 35 4.69555966 36 5.69887391 37 5.69887391 38 5.71182810 39 5.71182810 40 6.38512040 41 6.38512040 42 6.47691392 43 6.62631437 44 6.62631437 45 7.56048979 46 7.56048979 47 7.77290740 48 7.82286575 49 7.82286575 50 8.00356158 51 8.00356158 52 8.29297737 53 8.29297737 54 8.37186624 55 8.37186624 56 8.74500296 57 9.01700563 58 9.42297598 59 9.56954762 60 9.60736004 61 9.60736004 62 9.69896807 63 9.69896807 64 10.43459094 65 10.56797715 66 10.56797715 67 10.98998859 68 13.57923857 69 22.69734156 70 26.19665473 Total CPU time for UHF = 1.681 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.895 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 | 0.466645 | 12.698056 | | 2 | 0.620770 | 16.892000 | | 3 | 0.667904 | 18.174583 | | 4 | 0.667904 | 18.174583 | | 5 | 0.968369 | 26.350672 | | 6 | 0.981549 | 26.709299 | | 7 | 0.981549 | 26.709299 | | 8 | 0.988374 | 26.895033 | | 9 | 1.124524 | 30.599853 | | 10 | 1.215174 | 33.066570 | | 11 | 1.215174 | 33.066570 | | 12 | 1.287866 | 35.044617 | | 13 | 1.306794 | 35.559674 | | 14 | 1.451318 | 39.492373 | | 15 | 1.474165 | 40.114068 | | 16 | 1.474165 | 40.114068 | | 17 | 1.501192 | 40.849516 | | 18 | 1.805321 | 49.125292 | | 19 | 1.839816 | 50.063950 | | 20 | 1.882736 | 51.231863 | ------------------------------------------------------------- *** 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| -21.345590 -1.864513| 0.851048 -1.722526| 0.918862 0.955507| -20.563594 -3.510399| | 2| -7.382682 4.312405| -0.105106 -0.549231| 0.964529 0.982169| -7.484060 3.772967| | 3| 4.849303 6.840201| -0.187629 -0.888460| 0.992209 0.961695| 4.663135 5.985774| | 4| 8.303127 12.235858| -0.247957 -0.899674| 0.987255 0.967207| 8.058330 11.365687| | 5| 10.219725 12.235858| -0.583056 -0.899674| 0.979170 0.967207| 9.648813 11.365687| | 6| 10.219725 13.114275| -0.583056 -1.599841| 0.979170 0.937942| 9.648813 11.613717| | 7| 17.317294 19.939678| -0.520418 -0.918250| 0.979026 0.927748| 16.807790 19.087773| | 8| 18.308537 20.025535| -0.511632 -0.643486| 0.968180 0.940955| 17.813186 19.420043| | 9| 18.308537 20.025535| -0.511632 -0.643486| 0.968180 0.940955| 17.813186 19.420043| | 10| 27.290582 28.711887| -0.900893 -1.168447| 0.929820 0.612790| 26.452913 27.995874| | 11| 27.344906 29.419439| -0.815746 -1.284948| 0.830320 0.860306| 26.667575 28.313990| | 12| 32.446265 35.280406| -0.837643 -1.416852| 0.813419 0.697512| 31.764910 34.292135| | 13| 43.465666 45.540117| -1.041388 -1.203849| 0.874510 0.848630| 42.554962 44.518495| | 14| 43.465666 45.540117| -1.041388 -1.203849| 0.874510 0.848630| 42.554962 44.518495| | 15| 49.610803 50.899581| -0.481371 -0.525467| 0.877639 0.861055| 49.188333 50.447125| | 16| 49.610803 50.899581| -0.481371 -0.525467| 0.877639 0.861055| 49.188333 50.447125| | 17| 50.444781 53.201010| -1.333121 -1.734006| 0.859902 0.691236| 49.298428 52.002402| | 18| 55.692987 57.620244| -1.439177 -1.676162| 0.754509 0.693479| 54.607115 56.457860| | 19| 55.692987 57.620244| -1.439177 -1.676162| 0.754509 0.693479| 54.607115 56.457860| | 20| 61.427019 63.014537| -0.929857 -1.014472| 0.881140 0.773211| 60.607684 62.230137| | 21| 61.427019 63.014537| -0.929857 -1.014472| 0.881140 0.773211| 60.607684 62.230137| | 22| 64.822636 65.983262| -0.923705 -0.927074| 0.902667 0.875949| 63.988838 65.171192| | 23| 64.822636 65.983262| -0.923705 -0.927074| 0.902667 0.875949| 63.988838 65.171192| | 24| 66.469453 68.309217| -1.658374 -1.721773| 0.720496 0.670897| 65.274601 67.154084| | 25| 77.578530 79.264433| 7.328376 -0.377306| 0.045320 0.028673| 77.910655 79.253615| | 26| 84.484957 85.461446| -2.196319 -1.935391| 0.683593 0.682711| 82.983570 84.140133| | 27| 84.484957 85.461446| -2.196319 -1.935391| 0.683593 0.682711| 82.983570 84.140133| | 28| 85.160362 87.090327| 1.283510 0.641509| 0.065693 0.143272| 85.244679 87.182237| | 29| 89.105572 90.910608| -3.183570 -2.462786| 0.340841 0.322234| 88.020481 90.117014| | 30| 114.763200 116.297068| -1.530606 -1.386392| 0.563772 0.642237| 113.900287 115.406676| | 31| 115.454974 116.845186| 0.090500 -3.084638| 0.246064 0.112397| 115.477243 116.498481| | 32| 115.454974 116.845186| 0.090500 -3.084638| 0.246064 0.112397| 115.477243 116.498481| | 33| 125.539271 126.909812| -0.909036 -1.063193| 0.522548 0.779845| 125.064256 126.080686| | 34| 125.539271 126.909812| -0.909036 -1.063193| 0.522548 0.779845| 125.064256 126.080686| | 35| 126.151524 127.772687| -0.728424 -0.699277| 0.742221 0.503120| 125.610873 127.420866| | 36| 153.991948 155.074258| -2.155199 -1.924570| 0.125313 0.169287| 153.721873 154.748453| | 37| 153.991948 155.074258| -2.155199 -1.924570| 0.125313 0.169287| 153.721873 154.748453| | 38| 154.511694 155.426759| -0.802451 -0.826864| 0.933265 0.930866| 153.762795 154.657060| | 39| 154.511694 155.426759| -0.802451 -0.826864| 0.933265 0.930866| 153.762795 154.657060| | 40| 172.891255 173.747976| -0.761353 -1.657079| 0.341706 0.388244| 172.631096 173.104625| | 41| 172.891255 173.747976| -0.761353 -1.657079| 0.341706 0.388244| 172.631096 173.104625| | 42| 175.367146 176.245805| 0.659257 1.192353| 0.421517 0.167617| 175.645035 176.445664| | 43| 179.000152 180.311198| -2.295897 -2.177631| 0.582558 0.559218| 177.662659 179.093428| | 44| 179.000152 180.311198| -2.295897 -2.177631| 0.582558 0.559218| 177.662659 179.093428| | 45| 204.905752 205.731406| -1.340379 -1.237751| 0.681601 0.700284| 203.992148 204.864630| | 46| 204.905752 205.731406| -1.340379 -1.237751| 0.681601 0.700284| 203.992148 204.864630| | 47| 210.002266 211.511584| -1.858168 -1.652260| 0.610583 0.476899| 208.867701 210.723622| | 48| 211.878727 212.871020| -1.065418 -0.993594| 0.780079 0.601193| 211.047617 212.273678| | 49| 211.878727 212.871020| -1.065418 -0.993594| 0.780079 0.601193| 211.047617 212.273678| | 50| 216.508031 217.788004| -2.484091 -2.623548| 0.728091 0.699274| 214.699387 215.953425| | 51| 216.508031 217.788004| -2.484091 -2.623548| 0.728091 0.699274| 214.699387 215.953425| | 52| 224.403520 225.663408| -2.048108 -2.222901| 0.487639 0.632811| 223.404782 224.256733| | 53| 224.403520 225.663408| -2.048108 -2.222901| 0.487639 0.632811| 223.404782 224.256733| | 54| 226.677973 227.810084| -3.138480 -2.819381| 0.233000 0.458053| 225.946706 226.518658| | 55| 226.677973 227.810084| -3.138480 -2.819381| 0.233000 0.458053| 225.946706 226.518658| | 56| 237.050771 237.963651| 0.630560 0.176397| 0.282902 0.466441| 237.229158 238.045930| | 57| 243.926262 245.365221| -1.914554 -2.531131| 0.647560 0.263332| 242.686473 244.698693| | 58| 254.807777 256.412237| -3.112338 -3.270697| 0.815305 0.786837| 252.270273 253.838731| | 59| 258.596017 260.400654| -3.278122 -4.083770| 0.738487 0.380199| 256.175167 258.848009| | 60| 260.214548 261.429583| -2.219071 -2.120604| 0.617160 0.445707| 258.845027 260.484414| | 61| 260.214548 261.429583| -2.219071 -2.120604| 0.617160 0.445707| 258.845027 260.484414| | 62| 262.638992 263.922364| -2.133416 -2.277837| 0.810178 0.776056| 260.910546 262.154636| | 63| 262.638992 263.922364| -2.133416 -2.277837| 0.810178 0.776056| 260.910546 262.154636| | 64| 283.310031 283.939682| -1.656067 -1.076748| 0.258905 0.494304| 282.881266 283.407442| | 65| 286.529586 287.569306| -4.935915 -3.470421| 0.042928 0.071157| 286.317696 287.322362| | 66| 286.529586 287.569306| -4.935915 -3.470421| 0.042928 0.071157| 286.317696 287.322362| | 67| 297.834435 299.052822| -7.328584 -5.210873| 0.103327 0.142273| 297.077193 298.311453| | 68| 368.428481 369.509903| -0.821461 -0.372003| 0.560984 0.450209| 367.967655 369.342423| | 69| 617.224204 617.626123| -1.226080 -1.175369| 0.825481 0.931621| 616.212098 616.531125| | 70| 712.381096 712.847284| -1.972598 -2.001550| 0.668296 0.659588| 711.062817 711.527087| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -3.510399 eV UG0W0 HOMO-LUMO gap : -3.510399 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.893513 au RPA@UG0W0 correlation energy: -0.031426 au GM@UG0W0 total energy : -0.921417 au GM@UG0W0 correlation energy: -0.059330 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.265112 | -7.214072 | | 2 | 0.024039 | 0.654136 | | 3 | 0.167765 | 4.565117 | | 4 | 0.214611 | 5.839870 | | 5 | 0.347971 | 9.468765 | | 6 | 0.347971 | 9.468765 | | 7 | 0.381063 | 10.369260 | | 8 | 0.538053 | 14.641158 | | 9 | 0.634788 | 17.273471 | | 10 | 0.634788 | 17.273471 | | 11 | 0.652743 | 17.762045 | | 12 | 0.668949 | 18.203021 | | 13 | 0.795447 | 21.645210 | | 14 | 0.795447 | 21.645210 | | 15 | 0.826212 | 22.482386 | | 16 | 0.960097 | 26.125565 | | 17 | 0.975444 | 26.543191 | | 18 | 1.118056 | 30.423862 | | 19 | 1.119758 | 30.470169 | | 20 | 1.119758 | 30.470169 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -7.214072 eV f = 0.0000 = 0.0257 ------------------------------------------------------------- 2A -> 1B = 0.977823 2A -> 3B = 0.167674 ------------------------------------------------------------- Excitation n. 2: 0.654136 eV f = 0.0000 = 1.9961 ------------------------------------------------------------- 1A -> 1B = 0.677721 1A -> 3B = 0.173533 2A -> 2B = -0.615289 2A -> 6B = -0.353163 ------------------------------------------------------------- Excitation n. 3: 4.565117 eV f = 0.0000 = 0.1681 ------------------------------------------------------------- 1A -> 1B = -0.633053 1A -> 3B = -0.189610 2A -> 2B = -0.744374 ------------------------------------------------------------- Excitation n. 4: 5.839870 eV f = 0.0000 = 0.9816 ------------------------------------------------------------- 2A -> 1B = -0.175256 2A -> 3B = 0.977103 ------------------------------------------------------------- Excitation n. 5: 9.468765 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 4B = 0.914408 2A -> 5B = -0.395591 ------------------------------------------------------------- Excitation n. 6: 9.468765 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 4B = -0.395591 2A -> 5B = -0.914408 ------------------------------------------------------------- Excitation n. 7: 10.369260 eV f = 0.0000 = 0.8558 ------------------------------------------------------------- 1A -> 1B = 0.273237 2A -> 2B = -0.250120 2A -> 6B = 0.922825 ------------------------------------------------------------- Excitation n. 8: 14.641158 eV f = 0.0000 = 0.2623 ------------------------------------------------------------- 1A -> 2B = 0.776133 1A -> 6B = 0.374770 2A -> 7B = 0.491811 ------------------------------------------------------------- Excitation n. 9: 17.273471 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = 0.138799 1A -> 5B = 0.333093 2A -> 9B = -0.930423 ------------------------------------------------------------- Excitation n. 10: 17.273471 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = 0.333093 1A -> 5B = -0.138799 2A -> 8B = 0.930423 ------------------------------------------------------------- Excitation n. 11: 17.762045 eV f = 0.0000 = 0.7701 ------------------------------------------------------------- 1A -> 2B = 0.477936 1A -> 6B = 0.132126 2A -> 7B = -0.862094 ------------------------------------------------------------- Excitation n. 12: 18.203021 eV f = 0.0000 = 0.9995 ------------------------------------------------------------- 1A -> 1B = -0.249450 1A -> 3B = 0.947644 1A -> 11B = -0.118383 2A -> 6B = 0.105661 ------------------------------------------------------------- Excitation n. 13: 21.645210 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = -0.352903 1A -> 5B = -0.859202 2A -> 9B = -0.362845 ------------------------------------------------------------- Excitation n. 14: 21.645210 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = -0.859202 1A -> 5B = 0.352903 2A -> 8B = 0.362845 ------------------------------------------------------------- Excitation n. 15: 22.482386 eV f = 0.0000 = 0.9729 ------------------------------------------------------------- 1A -> 2B = -0.404574 1A -> 6B = 0.887952 1A -> 12B = -0.126125 ------------------------------------------------------------- Excitation n. 16: 26.125565 eV f = 0.0000 = 0.9941 ------------------------------------------------------------- 1A -> 7B = 0.323689 2A -> 10B = -0.938210 ------------------------------------------------------------- Excitation n. 17: 26.543191 eV f = 0.0000 = 0.9921 ------------------------------------------------------------- 1A -> 6B = 0.124712 2A -> 11B = -0.985489 ------------------------------------------------------------- Excitation n. 18: 30.423862 eV f = 0.0000 = 0.9950 ------------------------------------------------------------- 1A -> 7B = 0.935998 2A -> 10B = 0.331224 ------------------------------------------------------------- Excitation n. 19: 30.470169 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.993535 ------------------------------------------------------------- Excitation n. 20: 30.470169 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.993535 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 = -0.8620869385 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.470 seconds Total CPU time for QuAcK = 18.162 seconds