210 significant shell pairs computed in 0.000106 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.336322 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 2.5511302694 ------------------ Nuclear repulsion energy = 0.3919831190 ------------------ 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 = 1.148 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9247347603 | -0.7061507925 | 1.000000 | | 2 | -0.9435128217 | -0.6732329611 | 0.019925 | | 3 | -0.9456710093 | -0.6618458630 | 0.005853 | | 4 | -0.9459810692 | -0.6578591344 | 0.002409 | | 5 | -0.9460356187 | -0.6564388151 | 0.001215 | | 6 | -0.9460467149 | -0.6559239016 | 0.000604 | | 7 | -0.9460491697 | -0.6557342068 | 0.000299 | | 8 | -0.9460497365 | -0.6556633165 | 0.000147 | | 9 | -0.9460498701 | -0.6556364898 | 0.000072 | | 10 | -0.9460499019 | -0.6556262265 | 0.000036 | | 11 | -0.9460499095 | -0.6556222630 | 0.000017 | | 12 | -0.9460499113 | -0.6556207200 | 0.000009 | | 13 | -0.9460499118 | -0.6556201153 | 0.000004 | | 14 | -0.9460499119 | -0.6556198770 | 0.000002 | | 15 | -0.9460499119 | -0.6556197827 | 0.000001 | | 16 | -0.9460499119 | -0.6556197452 | 0.000000 | | 17 | -0.9460499119 | -0.6556197302 | 0.000000 | | 18 | -0.9460499119 | -0.6556197242 | 0.000000 | | 19 | -0.9460499119 | -0.6556197218 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.6606638619 au One-electron a energy: -1.6606638619 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.1229207199 au Kinetic a energy: 1.1229207199 au Kinetic b energy: 0.0000000000 au Potential energy: -2.7835845818 au Potential a energy: -2.7835845818 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.3226308309 au Two-electron aa energy: 0.3226308309 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9782505528 au Hartree aa energy: 0.9782505528 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6556197218 au Exchange a energy: -0.6556197218 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.3380330309 au Nuclear repulsion: 0.3919831190 au UHF energy: -0.9460499119 au ------------------------------------------------- UHF HOMO a energy: -9.908126 eV UHF LUMO a energy: 5.771422 eV UHF HOMOa-LUMOa gap: 15.679548 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: -0.342163 eV UHF HOMOb-LUMOb gap : 0.000000 eV 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--------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.65128528 2 -0.36411692 3 0.21209586 4 0.27446609 5 0.39052912 6 0.39052912 7 0.57164017 8 0.63020713 9 0.63020713 10 0.94333407 11 1.09783165 12 1.17776011 13 1.66893820 14 1.67513763 15 1.67513763 16 1.90063380 17 1.90063380 18 1.94132526 19 1.94132526 20 2.01018452 21 2.01018452 22 2.23811437 23 2.23811437 24 2.32580925 25 2.69666642 26 2.82732369 27 2.82732369 28 3.03751119 29 3.08093792 30 3.89380173 31 4.39460123 32 4.39460123 33 4.40458259 34 4.51140519 35 4.51140519 36 4.95563562 37 5.64165842 38 5.64165842 39 5.68611685 40 5.68611685 41 5.97210637 42 5.97210637 43 6.10624063 44 6.10624063 45 6.25638646 46 6.52141690 47 6.52141690 48 7.58936384 49 7.58936384 50 8.06090329 51 8.06090329 52 8.21430368 53 8.21430368 54 8.26440053 55 8.26440053 56 8.58024537 57 8.58876296 58 8.58876296 59 9.05535507 60 9.20324213 61 9.60788815 62 9.65035861 63 9.65035861 64 9.76013355 65 9.76013355 66 9.77251149 67 9.93912416 68 10.72117975 69 22.59693940 70 23.98031276 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.01257426 2 0.13920851 3 0.29241365 4 0.42963679 5 0.46430505 6 0.46430505 7 0.66780598 8 0.69501021 9 0.69501021 10 1.00361187 11 1.18403480 12 1.26592365 13 1.74188933 14 1.74188933 15 1.76627238 16 1.94783253 17 1.94783253 18 2.01551933 19 2.01551933 20 2.07058525 21 2.07058525 22 2.28368019 23 2.28368019 24 2.40028970 25 2.74593945 26 2.86943222 27 2.86943222 28 3.12282193 29 3.15010769 30 3.94505836 31 4.44676736 32 4.44676736 33 4.44990014 34 4.56086514 35 4.56086514 36 4.99865744 37 5.67904783 38 5.67904783 39 5.72217055 40 5.72217055 41 6.00546034 42 6.00546034 43 6.13915185 44 6.13915185 45 6.30157482 46 6.55411440 47 6.55411440 48 7.62399840 49 7.62399840 50 8.10802672 51 8.10802672 52 8.26035093 53 8.26035093 54 8.31111887 55 8.31111887 56 8.62592811 57 8.63006688 58 8.63006688 59 9.10145105 60 9.23770317 61 9.65509242 62 9.69670801 63 9.69670801 64 9.80562947 65 9.80562947 66 9.83196218 67 9.99844863 68 10.76166181 69 22.61049888 70 23.99453357 Total CPU time for UHF = 1.498 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.998 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 | 0.589065 | 16.029286 | | 2 | 0.669667 | 18.222574 | | 3 | 0.776300 | 21.124189 | | 4 | 0.776300 | 21.124189 | | 5 | 0.890520 | 24.232280 | | 6 | 0.945114 | 25.717861 | | 7 | 0.993443 | 27.032959 | | 8 | 1.014698 | 27.611343 | | 9 | 1.014698 | 27.611343 | | 10 | 1.109019 | 30.177946 | | 11 | 1.109019 | 30.177946 | | 12 | 1.252305 | 34.076946 | | 13 | 1.304243 | 35.490249 | | 14 | 1.304243 | 35.490249 | | 15 | 1.351530 | 36.776996 | | 16 | 1.486248 | 40.442872 | | 17 | 1.572628 | 42.793394 | | 18 | 1.617519 | 44.014938 | | 19 | 1.797958 | 48.924921 | | 20 | 1.860958 | 50.639259 | ------------------------------------------------------------- *** 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| -17.722375 -0.342163| 0.419089 -1.218870| 0.945530 0.971520| -17.326114 -1.526319| | 2| -9.908126 3.788056| -0.036307 -0.593816| 0.965007 0.985461| -9.943163 3.202873| | 3| 5.771422 7.956981| -0.168008 -0.888244| 0.993872 0.970710| 5.604444 7.094753| | 4| 7.468603 11.691012| -0.160230 -1.408780| 0.993164 0.949996| 7.309468 10.352677| | 5| 10.626839 12.634384| -0.446305 -0.762945| 0.985265 0.974168| 10.187110 11.891148| | 6| 10.626839 12.634384| -0.446305 -0.762945| 0.985265 0.974168| 10.187110 11.891148| | 7| 15.555121 18.171926| -0.483498 -0.839062| 0.984620 0.837584| 15.079059 17.469141| | 8| 17.148809 18.912191| -0.397336 -0.842663| 0.985877 0.883788| 16.757085 18.167455| | 9| 17.148809 18.912191| -0.397336 -0.842663| 0.985877 0.883788| 16.757085 18.167455| | 10| 25.669428 27.309670| -0.807030 -0.751933| 0.671178 0.798819| 25.127766 26.709011| | 11| 29.873521 32.219228| -2.257578 0.371916| 0.136365 0.171586| 29.565666 32.283043| | 12| 32.048485 34.447537| 0.769527 -1.719684| 0.161403 0.289656| 32.172689 33.949420| | 13| 45.414122 47.399223| -0.855767 -0.708896| 0.871985 0.269644| 44.667905 47.208074| | 14| 45.582817 47.399223| -1.639523 -0.708896| 0.215812 0.269644| 45.228988 47.208074| | 15| 45.582817 48.062720| -1.639523 -1.044932| 0.215812 0.645525| 45.228988 47.388189| | 16| 51.718880 53.003223| -1.145979 -1.004894| 0.585635 0.748228| 51.047755 52.251333| | 17| 51.718880 53.003223| -1.145979 -1.004894| 0.585635 0.748228| 51.047755 52.251333| | 18| 52.826151 54.845074| -1.197372 -1.754484| 0.777505 0.539763| 51.895188 53.898068| | 19| 52.826151 54.845074| -1.197372 -1.754484| 0.777505 0.539763| 51.895188 53.898068| | 20| 54.699907 56.343495| -0.600820 -0.709534| 0.909929 0.896947| 54.153203 55.707081| | 21| 54.699907 56.343495| -0.600820 -0.709534| 0.909929 0.896947| 54.153203 55.707081| | 22| 60.902194 62.142103| -0.831457 -0.339749| 0.935577 0.398962| 60.124302 62.006556| | 23| 60.902194 62.142103| -0.831457 -0.339749| 0.935577 0.398962| 60.124302 62.006556| | 24| 63.288493 65.315210| -1.272257 -1.596113| 0.686333 0.745327| 62.415302 64.125583| | 25| 73.380031 74.720818| -1.400989 -1.946890| 0.313823 0.302349| 72.940368 74.132179| | 26| 76.935396 78.081228| -2.471956 -1.777729| 0.243426 0.676281| 76.333658 76.878984| | 27| 76.935396 78.081228| -2.471956 -1.777729| 0.243426 0.676281| 76.333658 76.878984| | 28| 82.654890 84.976313| -0.282492 -2.547174| 0.083306 0.027696| 82.631356 84.905767| | 29| 83.836591 85.718796| 4.034235 4.553817| 0.152839 0.119784| 84.453181 86.264273| | 30| 105.955742 107.350506| -1.690298 -2.189968| 0.148392 0.259026| 105.704916 106.783247| | 31| 119.583191 121.002703| -0.660917 -1.435858| 0.236693 0.261619| 119.426756 120.627056| | 32| 119.583191 121.002703| -0.660917 -1.435858| 0.236693 0.261619| 119.426756 120.627056| | 33| 119.854797 121.087950| 0.544849 -2.651237| 0.037082 0.167368| 119.875001 120.644219| | 34| 122.761588 124.107462| -0.823786 -0.904862| 0.907393 0.894697| 122.014090 123.297885| | 35| 122.761588 124.107462| -0.823786 -0.904862| 0.907393 0.894697| 122.014090 123.297885| | 36| 134.849714 136.020397| -1.026199 -0.982991| 0.816100 0.716138| 134.012233 135.316440| | 37| 153.517345 154.534763| -0.826410 -0.732453| 0.666195 0.843135| 152.966795 153.917206| | 38| 153.517345 154.534763| -0.826410 -0.732453| 0.666195 0.843135| 152.966795 153.917206| | 39| 154.727121 155.708192| -0.367266 -0.439582| 0.818337 0.847110| 154.426573 155.335817| | 40| 154.727121 155.708192| -0.367266 -0.439582| 0.818337 0.847110| 154.426573 155.335817| | 41| 162.509292 163.416899| -0.812443 -0.850346| 0.954217 0.951875| 161.734045 162.607476| | 42| 162.509292 163.416899| -0.812443 -0.850346| 0.954217 0.951875| 161.734045 162.607476| | 43| 166.159271 167.054831| -0.931672 -0.984681| 0.950138 0.944905| 165.274054 166.124400| | 44| 166.159271 167.054831| -0.931672 -0.984681| 0.950138 0.944905| 165.274054 166.124400| | 45| 170.244947 171.474585| -0.864268 -0.859507| 0.852187 0.834899| 169.508429 170.756983| | 46| 177.456793 178.346537| -3.572852 -2.474718| 0.130569 0.308678| 176.990289 177.582645| | 47| 177.456793 178.346537| -3.572852 -2.474718| 0.130569 0.308678| 176.990289 177.582645| | 48| 206.517109 207.459563| -1.235874 -1.184594| 0.492180 0.483058| 205.908837 206.887336| | 49| 206.517109 207.459563| -1.235874 -1.184594| 0.492180 0.483058| 205.908837 206.887336| | 50| 219.348351 220.630645| -0.013001 -1.329417| 0.091347 0.276142| 219.347163 220.263538| | 51| 219.348351 220.630645| -0.013001 -1.329417| 0.091347 0.276142| 219.347163 220.263538| | 52| 223.522588 224.775598| -2.221483 -2.366842| 0.810711 0.790169| 221.721607 222.905391| | 53| 223.522588 224.775598| -2.221483 -2.366842| 0.810711 0.790169| 221.721607 222.905391| | 54| 224.885793 226.157064| -1.870727 -1.962625| 0.711996 0.719352| 223.553844 224.745246| | 55| 224.885793 226.157064| -1.870727 -1.962625| 0.711996 0.719352| 223.553844 224.745246| | 56| 233.480369 234.723460| -1.722024 -1.877164| 0.683268 0.500625| 232.303764 233.783703| | 57| 233.712144 234.836081| -2.228895 -2.818745| 0.733189 0.295572| 232.077943 234.002940| | 58| 233.712144 234.836081| -2.228895 -2.818745| 0.733189 0.295572| 232.077943 234.002940| | 59| 246.408762 247.663098| -2.353959 -2.415670| 0.858137 0.850780| 244.388745 245.607894| | 60| 250.432974 251.370707| -0.745459 -0.417999| 0.461558 0.242569| 250.088902 251.269313| | 61| 261.443953 262.728447| -1.523495 -1.682677| 0.540846 0.512927| 260.619977 261.865357| | 62| 262.599633 263.860865| -1.665327 -1.740945| 0.842805 0.822564| 261.196088 262.428826| | 63| 262.599633 263.860865| -1.665327 -1.740945| 0.842805 0.822564| 261.196088 262.428826| | 64| 265.586762 266.824769| -1.740937 -1.832198| 0.645349 0.646411| 264.463249 265.640415| | 65| 265.586762 266.824769| -1.740937 -1.832198| 0.645349 0.646411| 264.463249 265.640415| | 66| 265.923583 267.541318| -2.666204 -2.889203| 0.786447 0.744853| 263.826754 265.389286| | 67| 270.457344 272.071645| -3.351786 -3.345027| 0.486832 0.489734| 268.825588 270.433473| | 68| 291.738161 292.839734| -0.893769 -0.650621| 0.565228 0.491788| 291.232977 292.519766| | 69| 614.894041 615.263013| -0.934383 -0.937015| 0.967488 0.967265| 613.990037 614.356671| | 70| 652.537547 652.924515| -1.669481 -1.673934| 0.735251 0.734128| 651.310060 651.695633| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -1.526319 eV UG0W0 HOMO-LUMO gap : -1.526319 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.976596 au RPA@UG0W0 correlation energy: -0.030546 au GM@UG0W0 total energy : -1.004208 au GM@UG0W0 correlation energy: -0.058158 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.114632 | -3.119285 | | 2 | 0.025832 | 0.702926 | | 3 | 0.235877 | 6.418537 | | 4 | 0.323584 | 8.805157 | | 5 | 0.417358 | 11.356887 | | 6 | 0.418386 | 11.384863 | | 7 | 0.446420 | 12.147716 | | 8 | 0.446420 | 12.147716 | | 9 | 0.604543 | 16.450446 | | 10 | 0.624135 | 16.983570 | | 11 | 0.624135 | 16.983570 | | 12 | 0.657907 | 17.902557 | | 13 | 0.699328 | 19.029696 | | 14 | 0.768486 | 20.911567 | | 15 | 0.768486 | 20.911567 | | 16 | 0.888731 | 24.183615 | | 17 | 0.967788 | 26.334840 | | 18 | 0.967788 | 26.334840 | | 19 | 1.045932 | 28.461265 | | 20 | 1.172408 | 31.902859 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -3.119285 eV f = 0.0000 = 0.0184 ------------------------------------------------------------- 1A -> 2B = -0.162634 1A -> 4B = -0.153310 2A -> 1B = 0.942147 2A -> 3B = -0.239467 ------------------------------------------------------------- Excitation n. 2: 0.702926 eV f = 0.0000 = 1.9963 ------------------------------------------------------------- 1A -> 1B = -0.678866 1A -> 3B = 0.220002 2A -> 2B = 0.585027 2A -> 4B = 0.373859 ------------------------------------------------------------- Excitation n. 3: 6.418537 eV f = 0.0000 = 0.1717 ------------------------------------------------------------- 1A -> 1B = -0.621922 1A -> 3B = 0.189659 2A -> 2B = -0.749687 ------------------------------------------------------------- Excitation n. 4: 8.805157 eV f = 0.0000 = 0.9584 ------------------------------------------------------------- 1A -> 4B = 0.197117 2A -> 1B = 0.289564 2A -> 3B = 0.925880 ------------------------------------------------------------- Excitation n. 5: 11.356887 eV f = 0.0000 = 0.8852 ------------------------------------------------------------- 1A -> 1B = -0.316809 1A -> 3B = -0.213384 2A -> 2B = 0.287170 2A -> 4B = -0.869706 ------------------------------------------------------------- Excitation n. 6: 11.384863 eV f = 0.0000 = 0.1496 ------------------------------------------------------------- 1A -> 2B = -0.869358 1A -> 4B = -0.331168 2A -> 1B = -0.161925 2A -> 3B = 0.201040 2A -> 7B = -0.255254 ------------------------------------------------------------- Excitation n. 7: 12.147716 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.140157 2A -> 5B = 0.988219 ------------------------------------------------------------- Excitation n. 8: 12.147716 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.140157 2A -> 6B = -0.988219 ------------------------------------------------------------- Excitation n. 9: 16.450446 eV f = 0.0000 = 0.9801 ------------------------------------------------------------- 1A -> 1B = -0.224787 1A -> 3B = -0.916907 1A -> 7B = 0.101618 2A -> 4B = 0.283269 ------------------------------------------------------------- Excitation n. 10: 16.983570 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.514793 1A -> 6B = 0.473334 2A -> 8B = 0.544762 2A -> 9B = 0.456661 ------------------------------------------------------------- Excitation n. 11: 16.983570 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.473334 1A -> 6B = 0.514793 2A -> 8B = -0.456661 2A -> 9B = 0.544762 ------------------------------------------------------------- Excitation n. 12: 17.902557 eV f = 0.0000 = 0.9672 ------------------------------------------------------------- 1A -> 2B = -0.337725 1A -> 4B = 0.181932 2A -> 7B = 0.916312 ------------------------------------------------------------- Excitation n. 13: 19.029696 eV f = 0.0000 = 0.9195 ------------------------------------------------------------- 1A -> 2B = 0.309560 1A -> 4B = -0.875043 1A -> 10B = -0.107193 2A -> 3B = 0.191271 2A -> 7B = 0.277812 ------------------------------------------------------------- Excitation n. 14: 20.911567 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.710336 2A -> 8B = -0.697044 ------------------------------------------------------------- Excitation n. 15: 20.911567 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.710336 2A -> 9B = -0.697044 ------------------------------------------------------------- Excitation n. 16: 24.183615 eV f = 0.0000 = 0.9775 ------------------------------------------------------------- 1A -> 3B = 0.117379 1A -> 7B = 0.862378 2A -> 10B = -0.479367 ------------------------------------------------------------- Excitation n. 17: 26.334840 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.986777 2A -> 5B = 0.142324 ------------------------------------------------------------- Excitation n. 18: 26.334840 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.986777 2A -> 6B = 0.142324 ------------------------------------------------------------- Excitation n. 19: 28.461265 eV f = 0.0000 = 0.9998 ------------------------------------------------------------- 1A -> 7B = 0.476360 2A -> 10B = 0.864830 ------------------------------------------------------------- Excitation n. 20: 31.902859 eV f = 0.0000 = 0.9956 ------------------------------------------------------------- 1A -> 4B = -0.117862 1A -> 10B = 0.188366 1A -> 12B = -0.229499 2A -> 11B = 0.941604 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 = -0.9460499119 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.532 seconds Total CPU time for QuAcK = 18.177 seconds