210 significant shell pairs computed in 0.000117 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.504846 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 4.0629111697 ------------------ Nuclear repulsion energy = 0.2461289352 ------------------ 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 = 1.121 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9790583211 | -0.6462857559 | 1.000000 | | 2 | -0.9913262446 | -0.6406795747 | 0.020488 | | 3 | -0.9927968174 | -0.6379466447 | 0.007671 | | 4 | -0.9929867557 | -0.6368632578 | 0.002908 | | 5 | -0.9930128095 | -0.6364474405 | 0.001119 | | 6 | -0.9930165704 | -0.6362885808 | 0.000437 | | 7 | -0.9930171399 | -0.6362278779 | 0.000173 | | 8 | -0.9930172303 | -0.6362046613 | 0.000070 | | 9 | -0.9930172453 | -0.6361957741 | 0.000029 | | 10 | -0.9930172478 | -0.6361923695 | 0.000012 | | 11 | -0.9930172483 | -0.6361910644 | 0.000005 | | 12 | -0.9930172484 | -0.6361905639 | 0.000002 | | 13 | -0.9930172484 | -0.6361903719 | 0.000001 | | 14 | -0.9930172484 | -0.6361902981 | 0.000000 | | 15 | -0.9930172484 | -0.6361902698 | 0.000000 | | 16 | -0.9930172484 | -0.6361902590 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4759650434 au One-electron a energy: -1.4759650434 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0331583880 au Kinetic a energy: 1.0331583880 au Kinetic b energy: 0.0000000000 au Potential energy: -2.5091234314 au Potential a energy: -2.5091234314 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.2368188598 au Two-electron aa energy: 0.2368188598 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8730091188 au Hartree aa energy: 0.8730091188 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6361902590 au Exchange a energy: -0.6361902590 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.2391461836 au Nuclear repulsion: 0.2461289352 au UHF energy: -0.9930172484 au ------------------------------------------------- UHF HOMO a energy: -12.400518 eV UHF LUMO a energy: 6.587975 eV UHF HOMOa-LUMOa gap: 18.988493 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.481881 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 0.000001 0.000001 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.69155025 0.75276721 -0.08864740 0.05188932 0.00000000 2 0.00521598 -0.00224475 -0.16493304 0.19005867 0.00000000 3 0.00632238 0.00306902 1.88752480 -1.89306749 0.00000000 4 0.03424358 0.03688136 -1.25733078 1.90089688 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.24772128 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.43099566 7 0.00122869 -0.00000349 0.07058288 0.02866603 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.89390341 9 0.00000000 0.00000000 0.00000000 0.00000000 1.55524992 10 -0.00711780 -0.00346626 -0.25224104 -0.11211883 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.49719976 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.86504859 13 -0.00391024 -0.00567473 0.14646309 0.04945603 0.00000000 14 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0.00000000 0.00000000 0.00000000 62 1.54913018 -0.53390165 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 1.83178685 -0.04820237 0.09962454 64 -0.53390165 -1.54913018 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.53593230 -1.55502215 0.00000000 0.00000000 0.00000000 67 3.46396038 -1.19384038 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 1.83178685 -0.04820237 0.09962454 69 1.55502215 -0.53593230 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 4.01113510 -0.06033876 0.19383884 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.54661668 2 -0.45571064 3 0.24210361 4 0.25853017 5 0.42059934 6 0.42059934 7 0.43825341 8 0.54765504 9 0.54765504 10 0.78586596 11 1.10125816 12 1.17561039 13 1.74196968 14 1.79797918 15 1.79797918 16 1.84687229 17 1.84687229 18 1.94067932 19 1.96794450 20 1.96794450 21 2.05113000 22 2.05113000 23 2.05830678 24 2.08483752 25 2.08483752 26 2.24825906 27 2.24825906 28 2.75349827 29 3.07108761 30 3.09300879 31 4.30616992 32 4.40951675 33 4.40951675 34 4.47791624 35 4.47791624 36 4.75469969 37 6.02956841 38 6.03690195 39 6.03690195 40 6.05266860 41 6.05266860 42 6.05634309 43 6.05634309 44 6.05666373 45 6.05666373 46 6.05903238 47 6.05903238 48 6.08528637 49 6.08528637 50 6.17585534 51 8.04871374 52 8.04871374 53 8.04904198 54 8.11233560 55 8.11233560 56 8.13522854 57 8.13522854 58 8.24230609 59 8.24230609 60 8.65962783 61 9.60517674 62 9.67064178 63 9.68650095 64 9.68650095 65 9.69158892 66 9.73117999 67 9.73117999 68 9.92814616 69 22.19589694 70 23.01244305 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.01770881 2 0.09946314 3 0.33675433 4 0.37320881 5 0.48815086 6 0.48815086 7 0.53321743 8 0.61543487 9 0.61543487 10 0.84855473 11 1.20893834 12 1.26207542 13 1.79215022 14 1.86914790 15 1.86914790 16 1.91509471 17 1.91509471 18 2.01343863 19 2.01496313 20 2.01496313 21 2.09660471 22 2.09660471 23 2.11833539 24 2.13011465 25 2.13011465 26 2.29330505 27 2.29330505 28 2.79612764 29 3.14690041 30 3.16837393 31 4.35682469 32 4.45891702 33 4.45891702 34 4.52660188 35 4.52660188 36 4.80122525 37 6.06244299 38 6.06955323 39 6.06955323 40 6.08500702 41 6.08500702 42 6.08859173 43 6.08859173 44 6.08890531 45 6.08890531 46 6.09124067 47 6.09124067 48 6.11733928 49 6.11733928 50 6.20822920 51 8.09439007 52 8.09439007 53 8.09480689 54 8.15748549 55 8.15748549 56 8.18018898 57 8.18018898 58 8.28652433 59 8.28652433 60 8.70112273 61 9.65970935 62 9.73067643 63 9.73067643 64 9.73304659 65 9.74496062 66 9.77487520 67 9.77487520 68 9.97051824 69 22.20833454 70 23.02504155 Total CPU time for UHF = 1.269 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.121 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 | 0.714274 | 19.436384 | | 2 | 0.732619 | 19.935580 | | 3 | 0.818598 | 22.275178 | | 4 | 0.826954 | 22.502555 | | 5 | 0.898510 | 24.449713 | | 6 | 0.898510 | 24.449713 | | 7 | 0.933083 | 25.390486 | | 8 | 0.983374 | 26.758968 | | 9 | 0.983374 | 26.758968 | | 10 | 1.027919 | 27.971096 | | 11 | 1.063319 | 28.934396 | | 12 | 1.063319 | 28.934396 | | 13 | 1.125389 | 30.623387 | | 14 | 1.125389 | 30.623387 | | 15 | 1.280097 | 34.833219 | | 16 | 1.358597 | 36.969296 | | 17 | 1.596101 | 43.432121 | | 18 | 1.641024 | 44.654531 | | 19 | 1.716097 | 46.697370 | | 20 | 1.763525 | 47.987966 | ------------------------------------------------------------- *** 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| -14.874197 0.481881| 0.124055 -0.870425| 0.960755 0.979983| -14.755011 -0.371120| | 2| -12.400518 2.706530| 0.001961 -0.776898| 0.964707 0.981789| -12.398627 1.943780| | 3| 6.587975 9.163552| -0.155367 -0.856581| 0.994281 0.973896| 6.433497 8.329331| | 4| 7.034964 10.155529| -0.136626 -1.099907| 0.994797 0.966129| 6.899049 9.092878| | 5| 11.445091 13.283262| -0.323602 -0.606791| 0.989380 0.978602| 11.124926 12.689455| | 6| 11.445091 13.283262| -0.323602 -0.606791| 0.989380 0.978602| 11.124926 12.689455| | 7| 11.925483 14.509585| -0.429663 -0.823855| 0.986138 0.970774| 11.501775 13.709808| | 8| 14.902453 16.746836| -0.352636 -0.666386| 0.988550 0.972266| 14.553855 16.098932| | 9| 14.902453 16.746836| -0.352636 -0.666386| 0.988550 0.972266| 14.553855 16.098932| | 10| 21.384502 23.090350| -0.487785 -0.383518| 0.980334 0.317974| 20.906310 22.968401| | 11| 29.966761 32.896888| -0.432777 0.886288| 0.466487 0.112177| 29.764876 32.996309| | 12| 31.989988 34.342821| -0.606276 -1.350136| 0.763640 0.241117| 31.527011 34.017281| | 13| 47.401409 48.766891| 0.526987 -0.310242| 0.419924 0.272084| 47.622704 48.682479| | 14| 48.925506 50.862105| -0.749165 -0.902081| 0.933339 0.915993| 48.226281 50.035806| | 15| 48.925506 50.862105| -0.749165 -0.902081| 0.933339 0.915993| 48.226281 50.035806| | 16| 50.255955 52.112382| -1.143531 -0.080004| 0.271077 0.187005| 49.945969 52.097420| | 17| 50.255955 52.112382| -1.143531 -0.080004| 0.271077 0.187005| 49.945969 52.097420| | 18| 52.808574 54.788456| -1.230518 -1.418355| 0.802531 0.799178| 51.821046 53.654938| | 19| 53.550497 54.829939| 0.017708 0.088177| 0.730582 0.602353| 53.563435 54.883053| | 20| 53.550497 54.829939| 0.017708 0.088177| 0.730582 0.602353| 53.563435 54.883053| | 21| 55.814090 57.051520| -0.552192 -0.650798| 0.951458 0.946298| 55.288702 56.435671| | 22| 55.814090 57.051520| -0.552192 -0.650798| 0.951458 0.946298| 55.288702 56.435671| | 23| 56.009380 57.642842| -1.002724 -1.005419| 0.764875 0.822266| 55.242422 56.816121| | 24| 56.731319 57.963372| -0.586291 -0.688482| 0.950414 0.944968| 56.174100 57.312778| | 25| 56.731319 57.963372| -0.586291 -0.688482| 0.950414 0.944968| 56.174100 57.312778| | 26| 61.178245 62.404009| -0.372979 -1.303341| 0.305463 0.519536| 61.064314 61.726877| | 27| 61.178245 62.404009| -0.372979 -1.303341| 0.305463 0.519536| 61.064314 61.726877| | 28| 74.926504 76.086509| -2.654339 -2.029739| 0.158235 0.276263| 74.506496 75.525768| | 29| 83.568550 85.631522| 0.152156 0.397565| 0.429465 0.500449| 83.633896 85.830483| | 30| 84.165056 86.215846| 0.139450 0.133612| 0.401621 0.554806| 84.221062 86.289975| | 31| 117.176852 118.555238| -0.856741 -0.905748| 0.616464 0.624133| 116.648702 117.989931| | 32| 119.989062 121.333312| -0.584486 -0.619729| 0.866052 0.829029| 119.482867 120.819539| | 33| 119.989062 121.333312| -0.584486 -0.619729| 0.866052 0.829029| 119.482867 120.819539| | 34| 121.850307 123.175111| -0.735796 -0.825233| 0.686817 0.779869| 121.344951 122.531538| | 35| 121.850307 123.175111| -0.735796 -0.825233| 0.686817 0.779869| 121.344951 122.531538| | 36| 129.381969 130.647994| -1.083552 -1.862952| 0.878877 0.216960| 128.429660 130.243808| | 37| 164.072914 164.967476| -0.641450 -0.641808| 0.914082 0.864765| 163.486576 164.412463| | 38| 164.272469 165.160956| -0.719576 -0.752592| 0.948163 0.953132| 163.590194 164.443636| | 39| 164.272469 165.160956| -0.719576 -0.752592| 0.948163 0.953132| 163.590194 164.443636| | 40| 164.701502 165.581475| -0.783388 -0.822598| 0.959025 0.956807| 163.950213 164.794408| | 41| 164.701502 165.581475| -0.783388 -0.822598| 0.959025 0.956807| 163.950213 164.794408| | 42| 164.801490 165.679020| -0.783079 -0.822920| 0.959829 0.957598| 164.049868 164.890993| | 43| 164.801490 165.679020| -0.783079 -0.822920| 0.959829 0.957598| 164.049868 164.890993| | 44| 164.810215 165.687553| -0.783094 -0.822925| 0.959796 0.957565| 164.058605 164.899549| | 45| 164.810215 165.687553| -0.783094 -0.822925| 0.959796 0.957565| 164.058605 164.899549| | 46| 164.874669 165.751101| -0.790396 -0.829548| 0.958470 0.956241| 164.117098 164.957854| | 47| 164.874669 165.751101| -0.790396 -0.829548| 0.958470 0.956241| 164.117098 164.957854| | 48| 165.589077 166.461281| -0.788201 -0.824660| 0.952029 0.949984| 164.838686 165.677867| | 49| 165.589077 166.461281| -0.788201 -0.824660| 0.952029 0.949984| 164.838686 165.677867| | 50| 168.053584 168.934521| -0.841845 -0.870968| 0.934288 0.926853| 167.267059 168.127262| | 51| 219.016657 220.259573| -1.899534 -1.981367| 0.881298 0.872189| 217.342602 218.531447| | 52| 219.016657 220.259573| -1.899534 -1.981367| 0.881298 0.872189| 217.342602 218.531447| | 53| 219.025588 220.270915| -1.596450 -1.677168| 0.838163 0.836650| 217.687503 218.867713| | 54| 220.747896 221.976487| -2.180155 -2.277099| 0.869414 0.862277| 218.852439 220.012996| | 55| 220.747896 221.976487| -2.180155 -2.277099| 0.869414 0.862277| 218.852439 220.012996| | 56| 221.370844 222.594280| -2.264059 -2.366316| 0.858240 0.849805| 219.427739 220.583372| | 57| 221.370844 222.594280| -2.264059 -2.366316| 0.858240 0.849805| 219.427739 220.583372| | 58| 224.284573 225.487812| -3.068204 -2.272746| 0.349095 0.250980| 223.213479 224.917399| | 59| 224.284573 225.487812| -3.068204 -2.272746| 0.349095 0.250980| 223.213479 224.917399| | 60| 235.640476 236.769609| -2.123003 -2.465438| 0.465994 0.383339| 234.651168 235.824512| | 61| 261.370172 262.854080| -2.052138 -2.076211| 0.756620 0.809701| 259.817484 261.172970| | 62| 263.151566 264.785192| -2.750898 -1.730609| 0.812559 0.907579| 260.916299 263.214528| | 63| 263.583117 264.785192| -1.660825 -1.730609| 0.916591 0.907579| 262.060819 263.214528| | 64| 263.583117 264.849688| -1.660825 -2.840903| 0.916591 0.710477| 262.060819 262.831293| | 65| 263.721567 265.173885| -2.150879 -2.354168| 0.785170 0.829386| 262.032761 263.221371| | 66| 264.798895 265.987902| -1.629584 -1.718105| 0.630275 0.691923| 263.771810 264.799107| | 67| 264.798895 265.987902| -1.629584 -1.718105| 0.630275 0.691923| 263.771810 264.799107| | 68| 270.158618 271.311621| -2.054065 -2.171467| 0.620941 0.585183| 268.883164 270.040915| | 69| 603.981120 604.319564| -0.803278 -0.805945| 0.974506 0.974303| 603.198321 603.534329| | 70| 626.200471 626.543294| -8.044998 -8.138812| 0.044288 0.043408| 625.844172 626.190005| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.371120 eV UG0W0 HOMO-LUMO gap : -0.371120 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.021901 au RPA@UG0W0 correlation energy: -0.028884 au GM@UG0W0 total energy : -1.048263 au GM@UG0W0 correlation energy: -0.055246 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.003282 | 0.089306 | | 2 | 0.024787 | 0.674481 | | 3 | 0.299487 | 8.149464 | | 4 | 0.326032 | 8.871771 | | 5 | 0.440815 | 11.995192 | | 6 | 0.448091 | 12.193173 | | 7 | 0.559508 | 15.224995 | | 8 | 0.559508 | 15.224995 | | 9 | 0.598957 | 16.298456 | | 10 | 0.598957 | 16.298456 | | 11 | 0.608796 | 16.566179 | | 12 | 0.614062 | 16.709487 | | 13 | 0.637376 | 17.343896 | | 14 | 0.685562 | 18.655088 | | 15 | 0.805339 | 21.914402 | | 16 | 0.805339 | 21.914402 | | 17 | 0.851212 | 23.162647 | | 18 | 0.851212 | 23.162647 | | 19 | 0.998331 | 27.165963 | | 20 | 1.075794 | 29.273848 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.089306 eV f = 0.0000 = 0.0074 ------------------------------------------------------------- 1A -> 2B = 0.423815 1A -> 4B = -0.244993 2A -> 1B = -0.823107 2A -> 3B = 0.267810 ------------------------------------------------------------- Excitation n. 2: 0.674481 eV f = 0.0000 = 1.9964 ------------------------------------------------------------- 1A -> 1B = 0.668197 1A -> 3B = -0.243392 2A -> 2B = -0.617442 2A -> 4B = 0.318942 ------------------------------------------------------------- Excitation n. 3: 8.149464 eV f = 0.0000 = 0.1646 ------------------------------------------------------------- 1A -> 1B = 0.678540 1A -> 7B = 0.142279 2A -> 2B = 0.707856 ------------------------------------------------------------- Excitation n. 4: 8.871771 eV f = 0.0000 = 0.1977 ------------------------------------------------------------- 1A -> 2B = -0.771563 1A -> 4B = 0.254534 2A -> 1B = -0.534824 2A -> 3B = -0.126769 2A -> 7B = -0.184572 ------------------------------------------------------------- Excitation n. 5: 11.995192 eV f = 0.0000 = 0.9632 ------------------------------------------------------------- 1A -> 2B = 0.369792 1A -> 4B = 0.366692 2A -> 1B = -0.188452 2A -> 3B = -0.817179 ------------------------------------------------------------- Excitation n. 6: 12.193173 eV f = 0.0000 = 0.9883 ------------------------------------------------------------- 1A -> 1B = -0.283212 1A -> 3B = -0.519685 2A -> 2B = 0.296393 2A -> 4B = 0.735694 ------------------------------------------------------------- Excitation n. 7: 15.224995 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.369519 2A -> 5B = 0.926153 ------------------------------------------------------------- Excitation n. 8: 15.224995 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.369519 2A -> 6B = 0.926153 ------------------------------------------------------------- Excitation n. 9: 16.298456 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.760518 1A -> 6B = -0.174054 2A -> 8B = -0.592336 2A -> 9B = 0.188018 ------------------------------------------------------------- Excitation n. 10: 16.298456 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.174054 1A -> 6B = 0.760518 2A -> 8B = -0.188018 2A -> 9B = -0.592336 ------------------------------------------------------------- Excitation n. 11: 16.566179 eV f = 0.0000 = 0.9884 ------------------------------------------------------------- 1A -> 2B = -0.276512 1A -> 4B = -0.302958 1A -> 10B = -0.157913 2A -> 3B = -0.143389 2A -> 7B = 0.882309 ------------------------------------------------------------- Excitation n. 12: 16.709487 eV f = 0.0000 = 0.9415 ------------------------------------------------------------- 1A -> 1B = -0.109581 1A -> 3B = -0.777817 1A -> 7B = 0.247768 2A -> 2B = -0.120576 2A -> 4B = -0.550469 ------------------------------------------------------------- Excitation n. 13: 17.343896 eV f = 0.0000 = 0.8587 ------------------------------------------------------------- 1A -> 2B = -0.106441 1A -> 4B = -0.791000 1A -> 10B = 0.130287 2A -> 3B = -0.463577 2A -> 7B = -0.358835 ------------------------------------------------------------- Excitation n. 14: 18.655088 eV f = 0.0000 = 0.9231 ------------------------------------------------------------- 1A -> 3B = 0.216900 1A -> 7B = 0.907868 2A -> 2B = -0.121727 2A -> 4B = 0.162343 2A -> 10B = -0.284631 ------------------------------------------------------------- Excitation n. 15: 21.914402 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.610257 1A -> 6B = 0.129417 2A -> 8B = -0.747826 2A -> 9B = 0.224257 ------------------------------------------------------------- Excitation n. 16: 21.914402 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.129417 1A -> 6B = -0.610257 2A -> 8B = -0.224257 2A -> 9B = -0.747826 ------------------------------------------------------------- Excitation n. 17: 23.162647 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.875911 1A -> 9B = 0.299868 2A -> 5B = 0.362876 ------------------------------------------------------------- Excitation n. 18: 23.162647 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.299868 1A -> 9B = 0.875911 2A -> 6B = 0.362876 ------------------------------------------------------------- Excitation n. 19: 27.165963 eV f = 0.0000 = 0.9988 ------------------------------------------------------------- 1A -> 7B = 0.282249 1A -> 11B = 0.115475 2A -> 10B = 0.945219 ------------------------------------------------------------- Excitation n. 20: 29.273848 eV f = 0.0000 = 0.9986 ------------------------------------------------------------- 1A -> 4B = 0.100084 1A -> 10B = 0.958486 2A -> 7B = 0.188527 2A -> 11B = 0.166933 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 = -0.9930172484 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.495 seconds Total CPU time for QuAcK = 18.008 seconds