210 significant shell pairs computed in 0.000095 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.446560 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 2.0786987380 ------------------ Nuclear repulsion energy = 0.4810701915 ------------------ 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 = 1.169 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8773362535 | -0.7278525623 | 1.000000 | | 2 | -0.8995036607 | -0.6802604172 | 0.016910 | | 3 | -0.9019461636 | -0.6642659103 | 0.004863 | | 4 | -0.9023165884 | -0.6587270180 | 0.002596 | | 5 | -0.9023909915 | -0.6567310391 | 0.001378 | | 6 | -0.9024086927 | -0.6559825480 | 0.000730 | | 7 | -0.9024132566 | -0.6556916806 | 0.000386 | | 8 | -0.9024144768 | -0.6555752326 | 0.000204 | | 9 | -0.9024148089 | -0.6555274951 | 0.000108 | | 10 | -0.9024149001 | -0.6555075661 | 0.000057 | | 11 | -0.9024149253 | -0.6554991326 | 0.000030 | | 12 | -0.9024149323 | -0.6554955281 | 0.000016 | | 13 | -0.9024149343 | -0.6554939765 | 0.000008 | | 14 | -0.9024149348 | -0.6554933051 | 0.000004 | | 15 | -0.9024149350 | -0.6554930136 | 0.000002 | | 16 | -0.9024149350 | -0.6554928867 | 0.000001 | | 17 | -0.9024149350 | -0.6554928314 | 0.000001 | | 18 | -0.9024149350 | -0.6554928072 | 0.000000 | | 19 | -0.9024149350 | -0.6554927967 | 0.000000 | | 20 | -0.9024149350 | -0.6554927921 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.7339588493 au One-electron a energy: -1.7339588493 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.1549142810 au Kinetic a energy: 1.1549142810 au Kinetic b energy: 0.0000000000 au Potential energy: -2.8888731304 au Potential a energy: -2.8888731304 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.3504737228 au Two-electron aa energy: 0.3504737228 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 1.0059665149 au Hartree aa energy: 1.0059665149 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6554927921 au Exchange a energy: -0.6554927921 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.3834851265 au Nuclear repulsion: 0.4810701915 au UHF energy: -0.9024149350 au ------------------------------------------------- UHF HOMO a energy: -8.445301 eV UHF LUMO a energy: 5.265885 eV UHF HOMOa-LUMOa gap: 13.711186 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: -1.094939 eV UHF HOMOb-LUMOb gap : 0.000000 eV ------------------------------------------------- S (exact) : 3.000000 S : 3.000000 (exact) : 2.000000 : 2.000000 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. 0.000000 0.000000 -0.000000 0.000000 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.77935289 -0.71891440 -0.07953774 0.12035772 -0.00000037 2 -0.00140706 -0.01543395 -0.16310679 -0.22987392 0.00000022 3 -0.09286587 -0.07503258 1.56028558 1.75518802 -0.00000149 4 -0.14621655 -0.45570064 -1.10676654 -2.91450098 0.00000200 5 -0.00000002 0.00000014 -0.00000001 -0.00000028 -0.40205771 6 -0.00000001 0.00000006 -0.00000001 -0.00000012 -0.17575429 7 -0.00602569 0.00362291 0.01805124 -0.10761011 0.00000010 8 0.00000006 -0.00000050 0.00000005 0.00000099 1.43388357 9 0.00000003 -0.00000021 0.00000002 0.00000043 0.62680352 10 0.04293066 0.00775023 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8.25181065 54 8.36539691 55 8.36539691 56 8.60818602 57 8.95847086 58 8.97494159 59 8.97494159 60 9.47520290 61 9.63183442 62 9.63183442 63 9.66201631 64 9.79131523 65 9.87803275 66 9.87803275 67 10.51509826 68 12.32074007 69 22.50265366 70 25.75998467 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.04023826 2 0.15200448 3 0.26903938 4 0.45686888 5 0.45686888 6 0.46119179 7 0.71037800 8 0.72186576 9 0.72186576 10 1.03926580 11 1.12558079 12 1.28175408 13 1.70017162 14 1.70017162 15 1.87868143 16 1.89505580 17 1.89505580 18 2.07768976 19 2.07768976 20 2.21523045 21 2.21523045 22 2.37173086 23 2.37173086 24 2.47078315 25 2.92276468 26 3.06634437 27 3.06634437 28 3.17985767 29 3.21635467 30 4.30789349 31 4.37729100 32 4.37729100 33 4.41395255 34 4.59955222 35 4.59955222 36 5.58853579 37 5.59435985 38 5.59435985 39 5.84735675 40 5.84735675 41 6.10666787 42 6.10666787 43 6.25997542 44 6.25997542 45 7.15406240 46 7.15406240 47 7.22191473 48 8.07122833 49 8.07122833 50 8.25557141 51 8.25557141 52 8.28977893 53 8.28977893 54 8.41038658 55 8.41038658 56 8.65479354 57 9.00009552 58 9.01316234 59 9.01316234 60 9.53631576 61 9.67885637 62 9.67885637 63 9.72102966 64 9.82264457 65 9.92247649 66 9.92247649 67 10.56251672 68 12.36041973 69 22.51653795 70 25.77624970 Total CPU time for UHF = 1.611 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.130 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 | 0.518167 | 14.100043 | | 2 | 0.638785 | 17.382236 | | 3 | 0.714018 | 19.429433 | | 4 | 0.714018 | 19.429433 | | 5 | 0.942567 | 25.648547 | | 6 | 0.979651 | 26.657673 | | 7 | 1.001006 | 27.238765 | | 8 | 1.001006 | 27.238765 | | 9 | 1.045160 | 28.440243 | | 10 | 1.163371 | 31.656930 | | 11 | 1.163371 | 31.656930 | | 12 | 1.317053 | 35.838842 | | 13 | 1.372995 | 37.361088 | | 14 | 1.380975 | 37.578254 | | 15 | 1.400064 | 38.097675 | | 16 | 1.400064 | 38.097675 | | 17 | 1.529769 | 41.627143 | | 18 | 1.725150 | 46.943717 | | 19 | 1.819193 | 49.502768 | | 20 | 1.941684 | 52.835926 | ------------------------------------------------------------- *** 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| -19.664371 -1.094939| 0.651431 -1.486514| 0.932574 0.963434| -19.056864 -2.527098| | 2| -8.445301 4.136253| -0.068104 -0.549021| 0.964470 0.985000| -8.510985 3.595467| | 3| 5.265885 7.320935| -0.179806 -0.896632| 0.993088 0.966170| 5.087322 6.454636| | 4| 7.889791 12.432035| -0.199292 -0.840144| 0.990625 0.970729| 7.692367 11.616484| | 5| 10.402339 12.432035| -0.520425 -0.840144| 0.982146 0.970729| 9.891205 11.616484| | 6| 10.402339 12.549668| -0.520425 -1.585799| 0.982146 0.823355| 9.891205 11.243993| | 7| 16.726778 19.330370| -0.496848 -0.799366| 0.982477 0.870345| 16.238636 18.634645| | 8| 17.908671 19.642968| -0.443960 -0.404073| 0.980468 0.809804| 17.473382 19.315748| | 9| 17.908671 19.642968| -0.443960 -0.404073| 0.980468 0.809804| 17.473382 19.315748| | 10| 26.755374 28.279863| -0.593463 -0.816866| 0.889804 0.818320| 26.227308 27.611405| | 11| 28.446372 30.628613| -0.990699 -1.513501| 0.905571 0.812511| 27.549224 29.398877| | 12| 32.255527 34.878305| -0.815566 -2.199587| 0.536122 0.443336| 31.818284 33.903149| | 13| 44.282525 46.264026| -1.220227 -1.366961| 0.667680 0.672736| 43.467804 45.344422| | 14| 44.282525 46.264026| -1.220227 -1.366961| 0.667680 0.672736| 43.467804 45.344422| | 15| 48.318132 51.121526| -1.085450 -1.242455| 0.890705 0.664601| 47.351317 50.295788| | 16| 50.268434 51.567095| -0.575980 -0.638529| 0.903433 0.895683| 49.748075 50.995175| | 17| 50.268434 51.567095| -0.575980 -0.638529| 0.903433 0.895683| 49.748075 50.995175| | 18| 54.540149 56.536818| -1.217179 -1.435483| 0.745272 0.759093| 53.633020 55.447153| | 19| 54.540149 56.536818| -1.217179 -1.435483| 0.745272 0.759093| 53.633020 55.447153| | 20| 58.659702 60.279491| -0.861983 -0.967049| 0.895978 0.889642| 57.887384 59.419163| | 21| 58.659702 60.279491| -0.861983 -0.967049| 0.895978 0.889642| 57.887384 59.419163| | 22| 63.330006 64.538084| -1.774328 -1.246186| 0.264343 0.758221| 62.860975 63.593200| | 23| 63.330006 64.538084| -1.774328 -1.246186| 0.264343 0.758221| 62.860975 63.593200| | 24| 65.324234 67.233434| -1.538462 -1.700794| 0.703368 0.742446| 64.242128 65.970687| | 25| 78.115530 79.532478| 3.683490 -0.966550| 0.059105 0.214698| 78.333243 79.324962| | 26| 82.379655 83.439480| -2.401617 -1.892912| 0.633918 0.379453| 80.857227 82.721210| | 27| 82.379655 83.439480| -2.401617 -1.892912| 0.633918 0.379453| 80.857227 82.721210| | 28| 84.591259 86.528335| -1.949608 -1.437155| 0.249040 0.234434| 84.105728 86.191416| | 29| 85.298889 87.521469| -0.629838 -5.710369| 0.059586 0.061686| 85.261360 87.169218| | 30| 115.851954 117.223753| 1.452520 1.105401| 0.090071 0.078554| 115.982784 117.310587| | 31| 117.734625 119.112155| -0.232021 -2.566305| 0.540843 0.097367| 117.609138 118.862283| | 32| 117.734625 119.112155| -0.232021 -2.566305| 0.540843 0.097367| 117.609138 118.862283| | 33| 118.588971 120.109767| 0.167802 0.554309| 0.627520 0.293161| 118.694270 120.272268| | 34| 123.788241 125.160191| -1.004083 -1.534764| 0.379703 0.319726| 123.406988 124.669487| | 35| 123.788241 125.160191| -1.004083 -1.534764| 0.379703 0.319726| 123.406988 124.669487| | 36| 151.077439 152.071805| 0.014448 0.016782| 0.582902 0.648332| 151.085861 152.082685| | 37| 151.190075 152.230285| -0.072709 0.152679| 0.482147 0.319117| 151.155019 152.279008| | 38| 151.190075 152.230285| -0.072709 0.152679| 0.482147 0.319117| 151.155019 152.279008| | 39| 158.200683 159.114682| -0.835669 -0.866321| 0.945346 0.943578| 157.410687 158.297240| | 40| 158.200683 159.114682| -0.835669 -0.866321| 0.945346 0.943578| 157.410687 158.297240| | 41| 164.992219 166.170897| -1.249612 -1.274170| 0.763877 0.754880| 164.037670 165.209051| | 42| 164.992219 166.170897| -1.249612 -1.274170| 0.763877 0.754880| 164.037670 165.209051| | 43| 169.461438 170.342608| -1.224866 -1.209755| 0.868336 0.886612| 168.397842 169.270024| | 44| 169.461438 170.342608| -1.224866 -1.209755| 0.868336 0.886612| 168.397842 169.270024| | 45| 193.803430 194.671954| -0.574802 -0.452095| 0.782581 0.723189| 193.353601 194.345004| | 46| 193.803430 194.671954| -0.574802 -0.452095| 0.782581 0.723189| 193.353601 194.345004| | 47| 195.140015 196.518310| -1.228565 -1.275098| 0.695439 0.660599| 194.285624 195.675981| | 48| 218.342324 219.629310| -2.760399 -2.907340| 0.724049 0.698416| 216.343659 217.598778| | 49| 218.342324 219.629310| -2.760399 -2.907340| 0.724049 0.698416| 216.343659 217.598778| | 50| 223.389631 224.645540| -2.252625 -2.483900| 0.798631 0.687011| 221.590615 222.939074| | 51| 223.389631 224.645540| -2.252625 -2.483900| 0.798631 0.687011| 221.590615 222.939074| | 52| 224.543205 225.576375| -1.402951 -1.359758| 0.598323 0.506954| 223.703787 224.887039| | 53| 224.543205 225.576375| -1.402951 -1.359758| 0.598323 0.506954| 223.703787 224.887039| | 54| 227.634045 228.858276| -1.383074 -1.367398| 0.526675 0.445034| 226.905615 228.249737| | 55| 227.634045 228.858276| -1.383074 -1.367398| 0.526675 0.445034| 226.905615 228.249737| | 56| 234.240673 235.508928| -1.170451 -1.216685| 0.746327 0.725079| 233.367133 234.626735| | 57| 243.772409 244.905074| -1.056458 -2.106792| 0.216806 0.176386| 243.543363 244.533466| | 58| 244.220600 245.260640| -1.557031 -1.569926| 0.800272 0.785090| 242.974552 244.028107| | 59| 244.220600 245.260640| -1.557031 -1.569926| 0.800272 0.785090| 242.974552 244.028107| | 60| 257.833404 259.496369| -3.495076 -2.768809| 0.270890 0.470137| 256.886624 258.194649| | 61| 262.095564 263.375097| -1.497588 -1.609440| 0.490760 0.571267| 261.360609 262.455678| | 62| 262.095564 263.375097| -1.497588 -1.609440| 0.490760 0.571267| 261.360609 262.455678| | 63| 262.916856 264.522691| -1.944902 -2.605236| 0.321620 0.393746| 262.291336 263.496891| | 64| 266.435258 267.287773| -2.211596 -2.808769| 0.464356 0.172675| 265.408292 266.802770| | 65| 268.794962 270.004338| -2.205164 -2.088648| 0.742253 0.661709| 267.158173 268.622261| | 66| 268.794962 270.004338| -2.205164 -2.088648| 0.742253 0.661709| 267.158173 268.622261| | 67| 286.130398 287.420720| -17.060306 -10.326129| 0.016961 0.070871| 285.841045 286.688898| | 68| 335.264414 336.344153| -2.316152 -3.766657| 0.110388 0.052884| 335.008738 336.144958| | 69| 612.328395 612.706206| -1.159604 -1.078110| 0.838500 0.918798| 611.356068 611.715641| | 70| 700.964887 701.407481| -1.161951 -1.176732| 0.783616 0.786210| 700.054364 700.482322| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -2.527098 eV UG0W0 HOMO-LUMO gap : -2.527098 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.933637 au RPA@UG0W0 correlation energy: -0.031222 au GM@UG0W0 total energy : -0.961555 au GM@UG0W0 correlation energy: -0.059140 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.199082 | -5.417306 | | 2 | 0.025783 | 0.701601 | | 3 | 0.197917 | 5.385585 | | 4 | 0.260548 | 7.089872 | | 5 | 0.388359 | 10.567777 | | 6 | 0.388359 | 10.567777 | | 7 | 0.400494 | 10.897985 | | 8 | 0.486022 | 13.225320 | | 9 | 0.633704 | 17.243970 | | 10 | 0.644305 | 17.532428 | | 11 | 0.644305 | 17.532428 | | 12 | 0.658681 | 17.923615 | | 13 | 0.769369 | 20.935603 | | 14 | 0.777824 | 21.165680 | | 15 | 0.777824 | 21.165680 | | 16 | 0.952480 | 25.918295 | | 17 | 1.038909 | 28.270145 | | 18 | 1.064024 | 28.953561 | | 19 | 1.064024 | 28.953561 | | 20 | 1.071416 | 29.154709 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -5.417306 eV f = 0.0000 = 0.0226 ------------------------------------------------------------- 1A -> 2B = -0.100078 1A -> 6B = 0.112376 2A -> 1B = -0.965672 2A -> 3B = 0.202566 ------------------------------------------------------------- Excitation n. 2: 0.701601 eV f = 0.0000 = 1.9961 ------------------------------------------------------------- 1A -> 1B = -0.681468 1A -> 3B = 0.196222 2A -> 2B = -0.595097 2A -> 6B = 0.367124 ------------------------------------------------------------- Excitation n. 3: 5.385585 eV f = 0.0000 = 0.1799 ------------------------------------------------------------- 1A -> 1B = -0.618900 1A -> 3B = 0.196289 2A -> 2B = 0.753489 ------------------------------------------------------------- Excitation n. 4: 7.089872 eV f = 0.0000 = 0.9827 ------------------------------------------------------------- 2A -> 1B = -0.217644 2A -> 3B = -0.965134 ------------------------------------------------------------- Excitation n. 5: 10.567777 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 4B = 0.994379 ------------------------------------------------------------- Excitation n. 6: 10.567777 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 5B = 0.994379 ------------------------------------------------------------- Excitation n. 7: 10.897985 eV f = 0.0000 = 0.8538 ------------------------------------------------------------- 1A -> 1B = 0.296772 2A -> 2B = 0.265756 2A -> 6B = 0.905156 ------------------------------------------------------------- Excitation n. 8: 13.225320 eV f = 0.0000 = 0.1488 ------------------------------------------------------------- 1A -> 2B = 0.848895 1A -> 6B = -0.381705 2A -> 1B = -0.131259 2A -> 7B = 0.330270 ------------------------------------------------------------- Excitation n. 9: 17.243970 eV f = 0.0000 = 0.9947 ------------------------------------------------------------- 1A -> 1B = -0.249533 1A -> 3B = -0.938213 1A -> 11B = -0.107303 2A -> 6B = 0.170498 ------------------------------------------------------------- Excitation n. 10: 17.532428 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = -0.555116 2A -> 9B = 0.827929 ------------------------------------------------------------- Excitation n. 11: 17.532428 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.555116 2A -> 8B = -0.827929 ------------------------------------------------------------- Excitation n. 12: 17.923615 eV f = 0.0000 = 0.9061 ------------------------------------------------------------- 1A -> 2B = 0.348762 2A -> 7B = -0.930452 ------------------------------------------------------------- Excitation n. 13: 20.935603 eV f = 0.0000 = 0.9524 ------------------------------------------------------------- 1A -> 2B = 0.384128 1A -> 6B = 0.892391 1A -> 12B = 0.113244 2A -> 3B = -0.121164 2A -> 7B = 0.109959 ------------------------------------------------------------- Excitation n. 14: 21.165680 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = -0.828133 2A -> 9B = -0.556639 ------------------------------------------------------------- Excitation n. 15: 21.165680 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.828133 2A -> 8B = 0.556639 ------------------------------------------------------------- Excitation n. 16: 25.918295 eV f = 0.0000 = 0.9879 ------------------------------------------------------------- 1A -> 3B = 0.101984 1A -> 7B = -0.585551 2A -> 10B = 0.797824 ------------------------------------------------------------- Excitation n. 17: 28.270145 eV f = 0.0000 = 0.9936 ------------------------------------------------------------- 1A -> 6B = 0.108954 1A -> 12B = -0.119791 2A -> 11B = -0.981718 ------------------------------------------------------------- Excitation n. 18: 28.953561 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = 0.992008 ------------------------------------------------------------- Excitation n. 19: 28.953561 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.992008 ------------------------------------------------------------- Excitation n. 20: 29.154709 eV f = 0.0000 = 0.9973 ------------------------------------------------------------- 1A -> 7B = 0.797286 2A -> 10B = 0.587106 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 = -0.9024149350 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.478 seconds Total CPU time for QuAcK = 18.391 seconds