210 significant shell pairs computed in 0.000099 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.537810 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 2 Number of spin-down electron 0 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 1.8897261255 ------------------ Nuclear repulsion energy = 0.5291772107 ------------------ 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 = 1.135 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8497372326 | -0.7353510564 | 1.000000 | | 2 | -0.8738629258 | -0.6807359473 | 0.015647 | | 3 | -0.8765003179 | -0.6625821142 | 0.004540 | | 4 | -0.8769163116 | -0.6562795215 | 0.002460 | | 5 | -0.8770053539 | -0.6539655003 | 0.001349 | | 6 | -0.8770278767 | -0.6530685881 | 0.000738 | | 7 | -0.8770340162 | -0.6527046127 | 0.000403 | | 8 | -0.8770357489 | -0.6525515523 | 0.000220 | | 9 | -0.8770362472 | -0.6524854912 | 0.000120 | | 10 | -0.8770363921 | -0.6524564558 | 0.000066 | | 11 | -0.8770364346 | -0.6524435353 | 0.000036 | | 12 | -0.8770364471 | -0.6524377381 | 0.000020 | | 13 | -0.8770364508 | -0.6524351230 | 0.000011 | | 14 | -0.8770364519 | -0.6524339390 | 0.000006 | | 15 | -0.8770364523 | -0.6524334018 | 0.000003 | | 16 | -0.8770364523 | -0.6524331576 | 0.000002 | | 17 | -0.8770364524 | -0.6524330466 | 0.000001 | | 18 | -0.8770364524 | -0.6524329960 | 0.000001 | | 19 | -0.8770364524 | -0.6524329730 | 0.000000 | | 20 | -0.8770364524 | -0.6524329625 | 0.000000 | | 21 | -0.8770364524 | -0.6524329577 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.7658316451 au One-electron a energy: -1.7658316451 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.1643496229 au Kinetic a energy: 1.1643496229 au Kinetic b energy: 0.0000000000 au Potential energy: -2.9301812680 au Potential a energy: -2.9301812680 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.3596179820 au Two-electron aa energy: 0.3596179820 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 1.0120509398 au Hartree aa energy: 1.0120509398 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6524329577 au Exchange a energy: -0.6524329577 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.4062136630 au Nuclear repulsion: 0.5291772107 au UHF energy: -0.8770364524 au ------------------------------------------------- UHF HOMO a energy: -7.749753 eV UHF LUMO a energy: 5.000028 eV UHF HOMOa-LUMOa gap: 12.749780 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF 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0.00000000 0.00000001 0.00000000 68 -0.00000000 -0.31219979 -1.37609029 -0.08316797 0.88651133 69 -1.52765124 0.00000006 0.00000000 0.00000000 0.00000000 70 -0.00000001 -2.17013246 -0.56333852 -0.06844162 2.93095189 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.76179752 2 -0.28479816 3 0.18374763 4 0.29935185 5 0.37807433 6 0.37807433 7 0.62927846 8 0.66829701 9 0.66829701 10 0.99736823 11 1.01763779 12 1.18975616 13 1.60788216 14 1.60788216 15 1.82512982 16 1.83062683 17 1.83062683 18 2.03316385 19 2.03316385 20 2.22217040 21 2.22217040 22 2.36437477 23 2.36437477 24 2.42540910 25 2.86382794 26 3.08375992 27 3.08375992 28 3.12305640 29 3.23201945 30 4.21341101 31 4.27493125 32 4.27493125 33 4.54819539 34 4.58831000 35 4.58831000 36 5.60695041 37 5.60695041 38 5.72459605 39 5.72459605 40 6.08163728 41 6.30726407 42 6.30726407 43 6.38705923 44 6.38705923 45 7.40780270 46 7.40780270 47 7.56604078 48 7.95874660 49 7.95874660 50 7.98390056 51 7.98390056 52 8.21552285 53 8.21552285 54 8.35316555 55 8.35316555 56 8.79173358 57 8.81388240 58 9.38835228 59 9.45767914 60 9.45767914 61 9.56298770 62 9.64814579 63 9.64814579 64 10.15549995 65 10.18942350 66 10.18942350 67 10.77073636 68 13.13055116 69 22.48196395 70 26.21067011 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.05775389 2 0.15645309 3 0.25757596 4 0.45245017 5 0.45245017 6 0.47491273 7 0.72524126 8 0.73164086 9 0.73164086 10 1.04996891 11 1.09642480 12 1.29098980 13 1.68301871 14 1.68301871 15 1.87820465 16 1.87820465 17 1.92737996 18 2.10509730 19 2.10509730 20 2.28100465 21 2.28100465 22 2.40773316 23 2.40773316 24 2.49383240 25 2.92302211 26 3.12071360 27 3.12071360 28 3.19416815 29 3.30364113 30 4.26740314 31 4.32572262 32 4.32572262 33 4.60714296 34 4.63881892 35 4.63881892 36 5.64617109 37 5.64617109 38 5.75821883 39 5.75821883 40 6.11474568 41 6.33911376 42 6.33911376 43 6.43347218 44 6.43347218 45 7.43863491 46 7.43863491 47 7.61975676 48 7.99575496 49 7.99575496 50 8.03106962 51 8.03106962 52 8.26192683 53 8.26192683 54 8.39617614 55 8.39617614 56 8.84181281 57 8.84981780 58 9.44771171 59 9.50048209 60 9.50048209 61 9.62775799 62 9.69526174 63 9.69526174 64 10.18288082 65 10.22944270 66 10.22944270 67 10.81577966 68 13.17021515 69 22.49642838 70 26.22757942 Total CPU time for UHF = 1.626 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.064 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 | 0.484507 | 13.184108 | | 2 | 0.626418 | 17.045711 | | 3 | 0.684046 | 18.613835 | | 4 | 0.684046 | 18.613835 | | 5 | 0.971520 | 26.436405 | | 6 | 0.972953 | 26.475408 | | 7 | 0.989023 | 26.912685 | | 8 | 0.989023 | 26.912685 | | 9 | 1.094877 | 29.793110 | | 10 | 1.196063 | 32.546527 | | 11 | 1.196063 | 32.546527 | | 12 | 1.311838 | 35.696938 | | 13 | 1.317128 | 35.840887 | | 14 | 1.424892 | 38.773293 | | 15 | 1.447821 | 39.397218 | | 16 | 1.447821 | 39.397218 | | 17 | 1.510506 | 41.102972 | | 18 | 1.776468 | 48.340164 | | 19 | 1.831559 | 49.839254 | | 20 | 1.907250 | 51.898922 | ------------------------------------------------------------- *** 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| -20.729566 -1.571563| 0.780784 -1.637321| 0.925828 0.958435| -20.006695 -3.140829| | 2| -7.749753 4.257305| -0.090497 -0.545774| 0.964414 0.983542| -7.837030 3.720514| | 3| 5.000028 7.008999| -0.185281 -0.892925| 0.992544 0.963348| 4.816128 6.148802| | 4| 8.145779 12.311796| -0.228630 -0.878780| 0.988629 0.968539| 7.919748 11.460664| | 5| 10.287927 12.311796| -0.560610 -0.878780| 0.980266 0.968539| 9.738380 11.460664| | 6| 10.287927 12.923034| -0.560610 -1.562567| 0.980266 0.937540| 9.738380 11.458064| | 7| 17.123539 19.734820| -0.509786 -0.879874| 0.980542 0.922763| 16.623673 18.922905| | 8| 18.185288 19.908962| -0.483258 -0.589675| 0.974076 0.929923| 17.714558 19.360609| | 9| 18.185288 19.908962| -0.483258 -0.589675| 0.974076 0.929923| 17.714558 19.360609| | 10| 27.139772 28.571109| -0.713342 -0.717511| 0.877089 0.563767| 26.514107 28.166601| | 11| 27.691335 29.835239| -0.925878 -1.350562| 0.925930 0.856231| 26.834036 28.678845| | 12| 32.374914 35.129622| -0.816766 -1.243198| 0.761767 0.524554| 31.752728 34.477497| | 13| 43.752702 45.797272| -1.078290 -1.243681| 0.859176 0.831497| 42.826262 44.763155| | 14| 43.752702 45.797272| -1.078290 -1.243681| 0.859176 0.831497| 42.826262 44.763155| | 15| 49.664312 51.108552| -1.234034 -0.570511| 0.879844 0.876875| 48.578554 50.608285| | 16| 49.813893 51.108552| -0.516967 -0.570511| 0.889764 0.876875| 49.353915 50.608285| | 17| 49.813893 52.446680| -0.516967 -1.636068| 0.889764 0.630038| 49.353915 51.415895| | 18| 55.325206 57.282615| -1.306268 -1.517194| 0.847144 0.832946| 54.218609 56.018874| | 19| 55.325206 57.282615| -1.306268 -1.517194| 0.847144 0.832946| 54.218609 56.018874| | 20| 60.468337 62.069298| -0.743656 -1.263033| 0.514025 0.652788| 60.086079 61.244806| | 21| 60.468337 62.069298| -0.743656 -1.263033| 0.514025 0.652788| 60.086079 61.244806| | 22| 64.337915 65.517756| -0.835683 -0.746589| 0.864471 0.737602| 63.615491 64.967071| | 23| 64.337915 65.517756| -0.835683 -0.746589| 0.864471 0.737602| 63.615491 64.967071| | 24| 65.998743 67.860636| -1.421933 -1.656316| 0.512388 0.709173| 65.270162 66.686020| | 25| 77.928728 79.539483| 3.817989 -4.455556| 0.115492 0.029487| 78.369673 79.408104| | 26| 83.913381 84.918942| -2.350820 -2.116067| 0.654784 0.672651| 82.374102 83.495568| | 27| 83.913381 84.918942| -2.350820 -2.116067| 0.654784 0.672651| 82.374102 83.495568| | 28| 84.982693 86.917743| -0.148637 -0.333592| 0.163929 0.259024| 84.958327 86.831334| | 29| 87.947729 89.896654| -3.817512 -2.240200| 0.174498 0.278279| 87.281581 89.273253| | 30| 114.652754 116.121954| -2.823800 -1.915916| 0.093114 0.294283| 114.389818 115.558133| | 31| 116.326805 117.708908| -0.202570 -0.140106| 0.359726 0.356195| 116.253935 117.659003| | 32| 116.326805 117.708908| -0.202570 -0.140106| 0.359726 0.356195| 116.253935 117.659003| | 33| 123.762701 125.366746| -0.839409 -0.772878| 0.425828 0.613018| 123.405256 124.892958| | 34| 124.854275 126.228692| -1.228574 -0.898258| 0.501375 0.561246| 124.238298 125.724549| | 35| 124.854275 126.228692| -1.228574 -0.898258| 0.501375 0.561246| 124.238298 125.724549| | 36| 152.572892 153.640141| -1.730591 -1.602638| 0.267371 0.222201| 152.110183 153.284032| | 37| 152.572892 153.640141| -1.730591 -1.602638| 0.267371 0.222201| 152.110183 153.284032| | 38| 155.774193 156.689115| -0.817456 -0.844442| 0.939146 0.937084| 155.006483 155.897802| | 39| 155.774193 156.689115| -0.817456 -0.844442| 0.939146 0.937084| 155.006483 155.897802| | 40| 165.489780 166.390705| -0.210097 -1.040621| 0.106767 0.387785| 165.467348 165.987168| | 41| 171.629397 172.496072| -1.110685 -1.086978| 0.665939 0.469932| 170.889749 171.985265| | 42| 171.629397 172.496072| -1.110685 -1.086978| 0.665939 0.469932| 170.889749 171.985265| | 43| 173.800734 175.063695| -1.460969 -1.445872| 0.700750 0.607370| 172.776960 174.185515| | 44| 173.800734 175.063695| -1.460969 -1.445872| 0.700750 0.607370| 172.776960 174.185515| | 45| 201.576579 202.415566| -0.642602 -0.450580| 0.471063 0.302191| 201.273873 202.279405| | 46| 201.576579 202.415566| -0.642602 -0.450580| 0.471063 0.302191| 201.273873 202.279405| | 47| 205.882456 207.344142| -2.210302 -2.693204| 0.404279 0.218723| 204.988877 206.755076| | 48| 216.568526 217.575575| -1.215353 -1.594526| 0.656229 0.437798| 215.770976 216.877494| | 49| 216.568526 217.575575| -1.215353 -1.594526| 0.656229 0.437798| 215.770976 216.877494| | 50| 217.253000 218.536536| -2.548188 -2.673973| 0.771379 0.753090| 215.287381 216.522792| | 51| 217.253000 218.536536| -2.548188 -2.673973| 0.771379 0.753090| 215.287381 216.522792| | 52| 223.555764 224.818480| -2.398172 -2.264895| 0.753324 0.613126| 221.749162 223.429815| | 53| 223.555764 224.818480| -2.398172 -2.264895| 0.753324 0.613126| 221.749162 223.429815| | 54| 227.301212 228.471590| -2.065497 -2.074155| 0.740705 0.717746| 225.771289 226.982873| | 55| 227.301212 228.471590| -2.065497 -2.074155| 0.740705 0.717746| 225.771289 226.982873| | 56| 239.235256 240.597981| -2.428434 -2.527294| 0.403803 0.231544| 238.254648 240.012801| | 57| 239.837956 240.815808| -2.387700 -2.102972| 0.233755 0.389621| 239.279819 239.996445| | 58| 255.470078 257.085330| -2.962036 -3.081797| 0.790186 0.797772| 253.129518 254.626758| | 59| 257.356558 258.521285| -2.173692 -2.019247| 0.276810 0.137378| 256.754858 258.243886| | 60| 257.356558 258.521285| -2.173692 -2.019247| 0.276810 0.137378| 256.754858 258.243886| | 61| 260.222150 261.984639| -2.709885 -3.657598| 0.565088 0.344405| 258.690826 260.724943| | 62| 262.539420 263.821510| -2.265683 -2.840953| 0.699332 0.256781| 260.954954 263.092006| | 63| 262.539420 263.821510| -2.265683 -2.840953| 0.699332 0.256781| 260.954954 263.092006| | 64| 276.345229 277.090301| -0.279996 0.075114| 0.488598 0.356115| 276.208424 277.117050| | 65| 277.268336 278.357314| -1.446869 -1.470614| 0.373819 0.383090| 276.727470 277.793936| | 66| 277.268336 278.357314| -1.446869 -1.470614| 0.373819 0.383090| 276.727470 277.793936| | 67| 293.086665 294.312355| -19.626379 -15.832543| 0.017612 0.030288| 292.740995 293.832813| | 68| 357.300496 358.379808| 0.879551 -4.813224| 0.178163 0.063997| 357.457199 358.071775| | 69| 611.765399 612.158997| -1.069080 -1.067830| 0.954654 0.952938| 610.744798 611.141421| | 70| 713.228662 713.688788| -1.078462 -1.093933| 0.792520 0.792258| 712.373960 712.822110| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -3.140829 eV UG0W0 HOMO-LUMO gap : -3.140829 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.908420 au RPA@UG0W0 correlation energy: -0.031383 au GM@UG0W0 total energy : -0.936361 au GM@UG0W0 correlation energy: -0.059325 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.241791 | -6.579463 | | 2 | 0.024576 | 0.668755 | | 3 | 0.178414 | 4.854882 | | 4 | 0.230411 | 6.269808 | | 5 | 0.361785 | 9.844680 | | 6 | 0.361785 | 9.844680 | | 7 | 0.386881 | 10.527582 | | 8 | 0.519822 | 14.145077 | | 9 | 0.638335 | 17.369991 | | 10 | 0.638335 | 17.369991 | | 11 | 0.653306 | 17.777361 | | 12 | 0.655153 | 17.827632 | | 13 | 0.786655 | 21.405978 | | 14 | 0.786655 | 21.405978 | | 15 | 0.804415 | 21.889238 | | 16 | 0.968609 | 26.357207 | | 17 | 0.996887 | 27.126679 | | 18 | 1.098082 | 29.880322 | | 19 | 1.098082 | 29.880322 | | 20 | 1.100112 | 29.935560 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -6.579463 eV f = 0.0000 = 0.0246 ------------------------------------------------------------- 2A -> 1B = -0.973954 2A -> 3B = 0.180340 ------------------------------------------------------------- Excitation n. 2: 0.668755 eV f = 0.0000 = 1.9962 ------------------------------------------------------------- 1A -> 1B = 0.679326 1A -> 3B = -0.181702 2A -> 2B = -0.606664 2A -> 6B = -0.360445 ------------------------------------------------------------- Excitation n. 3: 4.854882 eV f = 0.0000 = 0.1736 ------------------------------------------------------------- 1A -> 1B = -0.626872 1A -> 3B = 0.192723 2A -> 2B = -0.748555 ------------------------------------------------------------- Excitation n. 4: 6.269808 eV f = 0.0000 = 0.9822 ------------------------------------------------------------- 2A -> 1B = -0.189906 2A -> 3B = -0.973436 ------------------------------------------------------------- Excitation n. 5: 9.844680 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 4B = -0.995638 ------------------------------------------------------------- Excitation n. 6: 9.844680 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 5B = -0.995638 ------------------------------------------------------------- Excitation n. 7: 10.527582 eV f = 0.0000 = 0.8530 ------------------------------------------------------------- 1A -> 1B = -0.282367 2A -> 2B = 0.257040 2A -> 6B = -0.916945 ------------------------------------------------------------- Excitation n. 8: 14.145077 eV f = 0.0000 = 0.2031 ------------------------------------------------------------- 1A -> 2B = -0.811267 1A -> 6B = -0.384010 2A -> 1B = -0.110768 2A -> 7B = 0.420069 ------------------------------------------------------------- Excitation n. 9: 17.369991 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = 0.420862 2A -> 9B = -0.902970 ------------------------------------------------------------- Excitation n. 10: 17.369991 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.420862 2A -> 8B = 0.902970 ------------------------------------------------------------- Excitation n. 11: 17.777361 eV f = 0.0000 = 0.8363 ------------------------------------------------------------- 1A -> 2B = 0.418011 2A -> 7B = 0.897834 ------------------------------------------------------------- Excitation n. 12: 17.827632 eV f = 0.0000 = 0.9983 ------------------------------------------------------------- 1A -> 1B = -0.251135 1A -> 3B = -0.945056 1A -> 11B = 0.114987 2A -> 6B = 0.124860 ------------------------------------------------------------- Excitation n. 13: 21.405978 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = 0.902568 2A -> 9B = 0.422084 ------------------------------------------------------------- Excitation n. 14: 21.405978 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.902568 2A -> 8B = -0.422084 ------------------------------------------------------------- Excitation n. 15: 21.889238 eV f = 0.0000 = 0.9663 ------------------------------------------------------------- 1A -> 2B = -0.400439 1A -> 6B = 0.890075 1A -> 12B = 0.119262 ------------------------------------------------------------- Excitation n. 16: 26.357207 eV f = 0.0000 = 0.9919 ------------------------------------------------------------- 1A -> 7B = 0.432745 2A -> 10B = -0.891842 ------------------------------------------------------------- Excitation n. 17: 27.126679 eV f = 0.0000 = 0.9928 ------------------------------------------------------------- 1A -> 6B = 0.112980 2A -> 11B = 0.985488 ------------------------------------------------------------- Excitation n. 18: 29.880322 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.992115 ------------------------------------------------------------- Excitation n. 19: 29.880322 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.992115 ------------------------------------------------------------- Excitation n. 20: 29.935560 eV f = 0.0000 = 0.9960 ------------------------------------------------------------- 1A -> 7B = 0.891169 2A -> 10B = 0.437181 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 = -0.8770364524 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.525 seconds Total CPU time for QuAcK = 18.352 seconds