210 significant shell pairs computed in 0.000102 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.639318 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 2.2676713505 ------------------ Nuclear repulsion energy = 0.4409810089 ------------------ 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 = 1.159 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8994690300 | -0.7194880319 | 1.000000 | | 2 | -0.9200712467 | -0.6782678453 | 0.018394 | | 3 | -0.9223765452 | -0.6642614974 | 0.005096 | | 4 | -0.9227169504 | -0.6594027259 | 0.002720 | | 5 | -0.9227814971 | -0.6576690634 | 0.001419 | | 6 | -0.9227959047 | -0.6570325767 | 0.000733 | | 7 | -0.9227994009 | -0.6567926925 | 0.000377 | | 8 | -0.9228002827 | -0.6567001888 | 0.000194 | | 9 | -0.9228005093 | -0.6566638211 | 0.000099 | | 10 | -0.9228005680 | -0.6566492939 | 0.000051 | | 11 | -0.9228005833 | -0.6566434162 | 0.000026 | | 12 | -0.9228005873 | -0.6566410138 | 0.000013 | | 13 | -0.9228005883 | -0.6566400242 | 0.000007 | | 14 | -0.9228005886 | -0.6566396140 | 0.000004 | | 15 | -0.9228005886 | -0.6566394433 | 0.000002 | | 16 | -0.9228005887 | -0.6566393719 | 0.000001 | | 17 | -0.9228005887 | -0.6566393420 | 0.000000 | | 18 | -0.9228005887 | -0.6566393295 | 0.000000 | | 19 | -0.9228005887 | -0.6566393242 | 0.000000 | | 20 | -0.9228005887 | -0.6566393220 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.7036513692 au One-electron a energy: -1.7036513692 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.1432425838 au Kinetic a energy: 1.1432425838 au Kinetic b energy: 0.0000000000 au Potential energy: -2.8468939531 au Potential a energy: -2.8468939531 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.3398697717 au Two-electron aa energy: 0.3398697717 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9965090937 au Hartree aa energy: 0.9965090937 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6566393220 au Exchange a energy: -0.6566393220 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.3637815976 au Nuclear repulsion: 0.4409810089 au UHF energy: -0.9228005887 au ------------------------------------------------- UHF HOMO a energy: -9.079505 eV UHF LUMO a energy: 5.491827 eV UHF HOMOa-LUMOa gap: 14.571332 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: -0.733291 eV UHF HOMOb-LUMOb 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3 0.20182093 4 0.28270043 5 0.38577707 6 0.38577707 7 0.59900369 8 0.64717858 9 0.64717858 10 0.96885894 11 1.06965251 12 1.18173401 13 1.64597218 14 1.64597218 15 1.73367085 16 1.86659190 17 1.86659190 18 1.97679619 19 1.97679619 20 2.09403817 21 2.09403817 22 2.29033210 23 2.29033210 24 2.37893066 25 2.83318418 26 2.95430891 27 2.95430891 28 3.06726016 29 3.09528869 30 4.15907944 31 4.32238849 32 4.36401572 33 4.36401572 34 4.52578289 35 4.52578289 36 5.22185014 37 5.57302470 38 5.57302470 39 5.82292590 40 5.82292590 41 5.89015222 42 5.89015222 43 6.16628782 44 6.16628782 45 6.77163040 46 6.85063623 47 6.85063623 48 8.04698533 49 8.04698533 50 8.21584007 51 8.21584007 52 8.34132037 53 8.34132037 54 8.37118528 55 8.37118528 56 8.45371316 57 8.45371316 58 8.61285277 59 9.04549416 60 9.48129056 61 9.60842575 62 9.62389825 63 9.62389825 64 9.69817396 65 9.80365631 66 9.80365631 67 10.25593689 68 11.56512278 69 22.64351288 70 24.95458533 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.02694795 2 0.14711692 3 0.27926548 4 0.44804435 5 0.46021751 6 0.46021751 7 0.69487932 8 0.71129912 9 0.71129912 10 1.02708785 11 1.15183783 12 1.27432161 13 1.71638570 14 1.71638570 15 1.83579365 16 1.91419826 17 1.91419826 18 2.05086820 19 2.05086820 20 2.15399437 21 2.15399437 22 2.33538571 23 2.33538571 24 2.45102639 25 2.88021179 26 2.99484405 27 2.99484405 28 3.15489058 29 3.16598640 30 4.21134381 31 4.37016333 32 4.41499351 33 4.41499351 34 4.57585749 35 4.57585749 36 5.26245601 37 5.61035210 38 5.61035210 39 5.86355755 40 5.86355755 41 5.92367173 42 5.92367173 43 6.19899208 44 6.19899208 45 6.82001621 46 6.88309304 47 6.88309304 48 8.09427237 49 8.09427237 50 8.26191283 51 8.26191283 52 8.38742461 53 8.38742461 54 8.40409584 55 8.40409584 56 8.49649154 57 8.49649154 58 8.65846932 59 9.09064116 60 9.51798536 61 9.66607481 62 9.67074333 63 9.67074333 64 9.75152098 65 9.84910714 66 9.84910714 67 10.30749912 68 11.60487294 69 22.65708119 70 24.96997821 Total CPU time for UHF = 1.551 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.199 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 | 0.548827 | 14.934341 | | 2 | 0.651557 | 17.729778 | | 3 | 0.740954 | 20.162399 | | 4 | 0.740954 | 20.162399 | | 5 | 0.918809 | 25.002060 | | 6 | 0.978252 | 26.619593 | | 7 | 1.009237 | 27.462733 | | 8 | 1.009237 | 27.462733 | | 9 | 1.009986 | 27.483108 | | 10 | 1.137270 | 30.946684 | | 11 | 1.137270 | 30.946684 | | 12 | 1.303687 | 35.475118 | | 13 | 1.358128 | 36.956543 | | 14 | 1.358156 | 36.957301 | | 15 | 1.358156 | 36.957301 | | 16 | 1.423465 | 38.734453 | | 17 | 1.548003 | 42.123311 | | 18 | 1.679819 | 45.710200 | | 19 | 1.810000 | 49.252610 | | 20 | 1.904454 | 51.822838 | ------------------------------------------------------------- *** 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| -18.782555 -0.733291| 0.544225 -1.362382| 0.938600 0.967329| -18.271746 -2.051163| | 2| -9.079505 4.003255| -0.052381 -0.562316| 0.964689 0.985530| -9.130036 3.449076| | 3| 5.491827 7.599201| -0.174503 -0.895380| 0.993484 0.968370| 5.318461 6.732142| | 4| 7.692670 12.191908| -0.179204 -1.490522| 0.991943 0.936319| 7.514910 10.796304| | 5| 10.497529 12.523156| -0.486664 -0.806119| 0.983630 0.972393| 10.018831 11.739291| | 6| 10.497529 12.523156| -0.486664 -0.806119| 0.983630 0.972393| 10.018831 11.739291| | 7| 16.299721 18.908629| -0.490619 -1.105242| 0.983613 0.614127| 15.817141 18.229871| | 8| 17.610626 19.355435| -0.419214 -2.414324| 0.983600 0.106132| 17.198287 19.099198| | 9| 17.610626 19.355435| -0.419214 -2.414324| 0.983600 0.106132| 17.198287 19.099198| | 10| 26.363995 27.948484| -0.497741 -0.812184| 0.841131 0.859284| 25.945329 27.250588| | 11| 29.106727 31.343104| -1.103893 -1.955630| 0.833046 0.416474| 28.187134 30.528636| | 12| 32.156620 34.676057| -1.268181 -2.911247| 0.415964 0.213285| 31.629103 34.055133| | 13| 44.789184 46.705234| -0.606035 -1.309020| 0.272133 0.581645| 44.624262 45.943849| | 14| 44.789184 46.705234| -0.606035 -1.309020| 0.272133 0.581645| 44.624262 45.943849| | 15| 47.175587 49.954490| -0.974501 -1.330266| 0.813359 0.611735| 46.382968 49.140720| | 16| 50.792553 52.087988| -0.647209 -0.706470| 0.899761 0.898857| 50.210220 51.452972| | 17| 50.792553 52.087988| -0.647209 -0.706470| 0.899761 0.898857| 50.210220 51.452972| | 18| 53.791364 55.806966| -1.361770 -1.463867| 0.686736 0.598041| 52.856187 54.931514| | 19| 53.791364 55.806966| -1.361770 -1.463867| 0.686736 0.598041| 52.856187 54.931514| | 20| 56.981681 58.613172| -0.698586 -0.748858| 0.875067 0.706940| 56.370371 58.083774| | 21| 56.981681 58.613172| -0.698586 -0.748858| 0.875067 0.706940| 56.370371 58.083774| | 22| 62.323111 63.549082| -0.974306 -0.983005| 0.903531 0.901178| 61.442795 62.663219| | 23| 62.323111 63.549082| -0.974306 -0.983005| 0.903531 0.901178| 61.442795 62.663219| | 24| 64.734001 66.695825| -1.664549 -1.964106| 0.498052 0.412227| 63.904969 65.886167| | 25| 77.094868 78.374555| -0.188541 1.149556| 0.438601 0.167500| 77.012174 78.567106| | 26| 80.390840 81.493858| -2.214483 -1.792694| 0.680095 0.549478| 78.884781 80.508812| | 27| 80.390840 81.493858| -2.214483 -1.792694| 0.680095 0.549478| 78.884781 80.508812| | 28| 83.464400 85.848945| -6.411715 -3.817115| 0.073333 0.100911| 82.994209 85.463758| | 29| 84.227095 86.150878| -4.581749 -3.428061| 0.049918 0.060312| 83.998383 85.944124| | 30| 113.174316 114.596502| 0.406292 1.150515| 0.283800 0.327375| 113.289622 114.973152| | 31| 117.618182 118.918201| -0.783356 -0.939120| 0.510651 0.230474| 117.218160 118.701759| | 32| 118.750916 120.138093| -0.793046 -0.728680| 0.683678 0.746200| 118.208728 119.594351| | 33| 118.750916 120.138093| -0.793046 -0.728680| 0.683678 0.746200| 118.208728 119.594351| | 34| 123.152825 124.515424| -0.797557 -0.896413| 0.863275 0.803235| 122.464314 123.795394| | 35| 123.152825 124.515424| -0.797557 -0.896413| 0.863275 0.803235| 122.464314 123.795394| | 36| 142.093780 143.198722| -2.051846 -2.156334| 0.594611 0.488225| 140.873730 142.145946| | 37| 151.649726 152.665457| -0.917162 -0.873726| 0.752935 0.771555| 150.959163 151.991329| | 38| 151.649726 152.665457| -0.917162 -0.873726| 0.752935 0.771555| 150.959163 151.991329| | 39| 158.449884 159.555528| -0.488464 -1.496398| 0.652468 0.233337| 158.131177 159.206364| | 40| 158.449884 159.555528| -0.488464 -1.496398| 0.652468 0.233337| 158.131177 159.206364| | 41| 160.279206 161.191318| -0.887677 -0.913491| 0.918535 0.924711| 159.463843 160.346602| | 42| 160.279206 161.191318| -0.887677 -0.913491| 0.918535 0.924711| 159.463843 160.346602| | 43| 167.793238 168.683167| -1.048681 -1.421617| 0.938210 0.493968| 166.809355 167.980933| | 44| 167.793238 168.683167| -1.048681 -1.421617| 0.938210 0.493968| 166.809355 167.980933| | 45| 184.265449 185.582094| -7.125069 -5.282211| 0.050065 0.085595| 183.908732 185.129963| | 46| 186.415307 187.298502| 0.090367 1.243841| 0.421090 0.177108| 186.453360 187.518796| | 47| 186.415307 187.298502| 0.090367 1.243841| 0.421090 0.177108| 186.453360 187.518796| | 48| 218.969624 220.256370| -1.442118 -1.272181| 0.284077 0.181252| 218.559952 220.025784| | 49| 218.969624 220.256370| -1.442118 -1.272181| 0.284077 0.181252| 218.559952 220.025784| | 50| 223.564396 224.818099| -0.939669 -1.828024| 0.154525 0.451687| 223.419193 223.992405| | 51| 223.564396 224.818099| -0.939669 -1.828024| 0.154525 0.451687| 223.419193 223.992405| | 52| 226.978888 228.233449| -1.646571 -1.722766| 0.701030 0.649723| 225.824593 227.114128| | 53| 226.978888 228.233449| -1.646571 -1.722766| 0.701030 0.649723| 225.824593 227.114128| | 54| 227.791554 228.687096| -0.726975 -0.604495| 0.855191 0.756407| 227.169851 228.229852| | 55| 227.791554 228.687096| -0.726975 -0.604495| 0.855191 0.756407| 227.169851 228.229852| | 56| 230.037252 231.201311| -1.794257 -1.959662| 0.882052 0.872061| 228.454624 229.492367| | 57| 230.037252 231.201311| -1.794257 -1.959662| 0.882052 0.872061| 228.454624 229.492367| | 58| 234.367661 235.608951| -1.394233 -1.424119| 0.726392 0.736815| 233.354902 234.559639| | 59| 246.140433 247.368946| -2.058574 -1.933974| 0.545669 0.207864| 245.017132 246.966943| | 60| 257.999057 258.997574| -2.609329 -2.564122| 0.310613 0.291958| 257.188566 258.248957| | 61| 261.458582 263.027293| -1.977818 -0.271814| 0.086433 0.088579| 261.287634 263.003216| | 62| 261.879610 263.154330| -1.853916 -1.739875| 0.618858 0.568729| 260.732299 262.164813| | 63| 261.879610 263.154330| -1.853916 -1.739875| 0.618858 0.568729| 260.732299 262.164813| | 64| 263.900755 265.352402| -2.142177 -2.367815| 0.681751 0.522194| 262.440325 264.115944| | 65| 266.771076 268.007856| -1.857698 -2.002299| 0.804218 0.735377| 265.277083 266.535411| | 66| 266.771076 268.007856| -1.857698 -2.002299| 0.804218 0.735377| 265.277083 266.535411| | 67| 279.078258 280.481337| -3.256804 -3.341959| 0.575136 0.519911| 277.205153 278.743816| | 68| 314.703020 315.784677| -3.149516 -2.611685| 0.310236 0.427954| 313.725927 314.666997| | 69| 616.161370 616.530582| -0.941714 -0.942912| 0.964175 0.963794| 615.253393 615.621809| | 70| 679.048854 679.467716| -0.031197 -0.039880| 0.835694 0.837008| 679.022783 679.434336| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -2.051163 eV UG0W0 HOMO-LUMO gap : -2.051163 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.953785 au RPA@UG0W0 correlation energy: -0.030984 au GM@UG0W0 total energy : -0.981603 au GM@UG0W0 correlation energy: -0.058802 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.161657 | -4.398921 | | 2 | 0.025567 | 0.695704 | | 3 | 0.214862 | 5.846702 | | 4 | 0.288209 | 7.842561 | | 5 | 0.405832 | 11.043257 | | 6 | 0.413151 | 11.242402 | | 7 | 0.413151 | 11.242402 | | 8 | 0.454833 | 12.376624 | | 9 | 0.618514 | 16.830625 | | 10 | 0.641807 | 17.464470 | | 11 | 0.641807 | 17.464470 | | 12 | 0.661069 | 17.988605 | | 13 | 0.734695 | 19.992059 | | 14 | 0.775419 | 21.100222 | | 15 | 0.775419 | 21.100222 | | 16 | 0.932094 | 25.363581 | | 17 | 1.030451 | 28.040011 | | 18 | 1.030451 | 28.040011 | | 19 | 1.055235 | 28.714400 | | 20 | 1.094191 | 29.774462 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -4.398921 eV f = 0.0000 = 0.0208 ------------------------------------------------------------- 1A -> 2B = 0.123111 1A -> 4B = -0.129290 2A -> 1B = 0.956698 2A -> 3B = 0.220328 ------------------------------------------------------------- Excitation n. 2: 0.695704 eV f = 0.0000 = 1.9964 ------------------------------------------------------------- 1A -> 1B = -0.679889 1A -> 3B = -0.207558 2A -> 2B = -0.587717 2A -> 4B = 0.375246 ------------------------------------------------------------- Excitation n. 3: 5.846702 eV f = 0.0000 = 0.1785 ------------------------------------------------------------- 1A -> 1B = -0.617755 1A -> 3B = -0.196181 2A -> 2B = 0.753391 ------------------------------------------------------------- Excitation n. 4: 7.842561 eV f = 0.0000 = 0.9805 ------------------------------------------------------------- 1A -> 4B = -0.128512 2A -> 1B = -0.244406 2A -> 3B = 0.954618 ------------------------------------------------------------- Excitation n. 5: 11.043257 eV f = 0.0000 = 0.8629 ------------------------------------------------------------- 1A -> 1B = 0.308488 1A -> 3B = -0.140142 2A -> 2B = 0.278229 2A -> 4B = 0.891369 ------------------------------------------------------------- Excitation n. 6: 11.242402 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.108165 2A -> 5B = 0.992255 ------------------------------------------------------------- Excitation n. 7: 11.242402 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.108165 2A -> 6B = -0.992255 ------------------------------------------------------------- Excitation n. 8: 12.376624 eV f = 0.0000 = 0.1316 ------------------------------------------------------------- 1A -> 2B = 0.862047 1A -> 4B = -0.374590 2A -> 1B = -0.149486 2A -> 7B = -0.285520 ------------------------------------------------------------- Excitation n. 9: 16.830625 eV f = 0.0000 = 0.9899 ------------------------------------------------------------- 1A -> 1B = -0.243152 1A -> 3B = 0.931473 2A -> 4B = 0.212729 ------------------------------------------------------------- Excitation n. 10: 17.464470 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.654750 2A -> 9B = 0.751941 ------------------------------------------------------------- Excitation n. 11: 17.464470 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.654750 2A -> 8B = -0.751941 ------------------------------------------------------------- Excitation n. 12: 17.988605 eV f = 0.0000 = 0.9378 ------------------------------------------------------------- 1A -> 2B = 0.326101 2A -> 7B = 0.937243 ------------------------------------------------------------- Excitation n. 13: 19.992059 eV f = 0.0000 = 0.9420 ------------------------------------------------------------- 1A -> 2B = -0.367506 1A -> 4B = -0.890068 1A -> 12B = -0.102278 2A -> 3B = -0.147388 2A -> 7B = 0.157638 ------------------------------------------------------------- Excitation n. 14: 21.100222 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.752119 2A -> 9B = 0.656097 ------------------------------------------------------------- Excitation n. 15: 21.100222 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.752119 2A -> 8B = 0.656097 ------------------------------------------------------------- Excitation n. 16: 25.363581 eV f = 0.0000 = 0.9835 ------------------------------------------------------------- 1A -> 3B = -0.110743 1A -> 7B = 0.738766 2A -> 10B = -0.657085 ------------------------------------------------------------- Excitation n. 17: 28.040011 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = 0.991063 2A -> 6B = -0.110614 ------------------------------------------------------------- Excitation n. 18: 28.040011 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.991063 2A -> 5B = 0.110614 ------------------------------------------------------------- Excitation n. 19: 28.714400 eV f = 0.0000 = 0.9988 ------------------------------------------------------------- 1A -> 7B = -0.655553 2A -> 10B = -0.740157 ------------------------------------------------------------- Excitation n. 20: 29.774462 eV f = 0.0000 = 0.9945 ------------------------------------------------------------- 1A -> 4B = 0.106152 1A -> 12B = -0.155776 2A -> 11B = 0.974966 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 = -0.9228005887 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.482 seconds Total CPU time for QuAcK = 18.393 seconds