206 significant shell pairs computed in 0.000109 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.866081 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 7.0864729705 ------------------ Nuclear repulsion energy = 0.1411139228 ------------------ 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 = 0.769 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9933991335 | -0.6218961525 | 1.000000 | | 2 | -0.9991590301 | -0.6247534292 | 0.010895 | | 3 | -0.9997418461 | -0.6251122552 | 0.004431 | | 4 | -0.9998195251 | -0.6252136955 | 0.001773 | | 5 | -0.9998309322 | -0.6252518423 | 0.000703 | | 6 | -0.9998326569 | -0.6252669726 | 0.000278 | | 7 | -0.9998329200 | -0.6252730098 | 0.000110 | | 8 | -0.9998329603 | -0.6252754147 | 0.000043 | | 9 | -0.9998329665 | -0.6252763706 | 0.000017 | | 10 | -0.9998329674 | -0.6252767499 | 0.000007 | | 11 | -0.9998329676 | -0.6252769002 | 0.000003 | | 12 | -0.9998329676 | -0.6252769597 | 0.000001 | | 13 | -0.9998329676 | -0.6252769832 | 0.000000 | | 14 | -0.9998329676 | -0.6252769926 | 0.000000 | | 15 | -0.9998329676 | -0.6252769963 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.2819648554 au One-electron a energy: -1.2819648554 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0005119782 au Kinetic a energy: 1.0005119782 au Kinetic b energy: 0.0000000000 au Potential energy: -2.2824768336 au Potential a energy: -2.2824768336 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1410179650 au Two-electron aa energy: 0.1410179650 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7662949613 au Hartree aa energy: 0.7662949613 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6252769963 au Exchange a energy: -0.6252769963 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1409468904 au Nuclear repulsion: 0.1411139228 au UHF energy: -0.9998329676 au ------------------------------------------------- UHF HOMO a energy: -13.499146 eV UHF LUMO a energy: 5.970501 eV UHF HOMOa-LUMOa gap: 19.469647 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.895197 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 0.70957699 0.72030669 0.00257513 0.09168378 -0.03444108 2 -0.00349084 -0.00349044 0.14802576 0.18760649 0.01359329 3 -0.00644208 -0.00444420 -1.65270397 -1.96641736 -0.22583365 4 -0.00281935 -0.00097960 1.27178420 1.53431533 0.24711436 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00005460 -0.00008545 0.06025814 -0.08160616 -0.54715510 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00002491 0.00013288 -0.21712835 0.29402777 1.97678899 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00046051 -0.00054892 0.11412967 -0.16045285 -1.06797200 14 0.00051441 0.00050541 0.01575458 0.01752992 0.00167330 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00051441 0.00050541 0.01575458 0.01752992 0.00167330 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00053264 0.00048772 0.01511248 0.01828011 0.00237916 20 0.00079253 0.00056346 0.17392133 0.20986197 0.02024794 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00079253 0.00056346 0.17392133 0.20986197 0.02024794 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00078897 0.00056205 0.17742825 0.20561931 0.01751821 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 0.00002486 -0.00004432 0.03931186 -0.05311713 -0.35723533 29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 0.00000000 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0.00000000 0.00000000 0.00000000 44 0.47299381 6.38272013 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 6.45882507 -0.19617458 -0.35561955 46 -0.47330527 0.03507446 0.00000000 0.00000000 0.00000000 47 -0.03507446 -0.47330527 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -0.50651729 0.05424040 0.08432375 49 0.00000000 0.00000000 -0.10539496 3.50498526 -3.51702110 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.00029066 0.00002154 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 -0.10539496 3.50498526 -3.51702110 53 -0.00002154 -0.00029066 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 -0.11590786 3.51293665 -3.50693940 55 0.00000000 0.00000000 0.17159539 3.27347488 -3.28054369 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00023163 -0.00001716 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.17159539 3.27347488 -3.28054369 59 0.00001716 0.00023163 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.18068044 3.25939908 -3.29810963 61 -3.57895511 0.26521978 0.00000000 0.00000000 0.00000000 62 -0.11860989 -1.60055738 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.60653441 0.03689022 0.06908616 64 -1.60055738 0.11860989 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -1.60059101 0.11861238 0.00000000 0.00000000 0.00000000 67 -0.26521978 -3.57895511 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.60653441 0.03689022 0.06908616 69 -0.11861238 -1.60059101 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -3.59381822 0.08483645 0.15738109 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.50384445 2 -0.49608447 3 0.21941186 4 0.26441613 5 0.45857102 6 0.47571324 7 0.47571324 8 0.48102726 9 0.48102726 10 0.52364346 11 1.12508810 12 1.12964864 13 1.78758630 14 1.82122879 15 1.82122879 16 1.82996410 17 1.82996410 18 1.88907666 19 2.06816382 20 2.06816382 21 2.06820597 22 2.06820597 23 2.06820791 24 2.06820791 25 2.06823687 26 2.06823687 27 2.06946744 28 2.07228785 29 3.05595591 30 3.06098864 31 4.39195159 32 4.42641439 33 4.42641439 34 4.43536934 35 4.43536934 36 4.49599880 37 6.05511425 38 6.05511425 39 6.05511512 40 6.05511512 41 6.05511822 42 6.05511822 43 6.05511840 44 6.05511840 45 6.05512315 46 6.05512315 47 6.05512331 48 6.05512331 49 6.05516511 50 6.05520727 51 8.12098219 52 8.12098219 53 8.12099899 54 8.12099899 55 8.12099990 56 8.12099990 57 8.12100736 58 8.12100736 59 8.12167828 60 8.12249058 61 9.63782977 62 9.63960997 63 9.68202398 64 9.69812741 65 9.69812741 66 9.70253327 67 9.70253327 68 9.73560280 69 22.38331039 70 22.47465875 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.03289787 2 0.06147329 3 0.34233233 4 0.36431733 5 0.52475673 6 0.54193285 7 0.54193285 8 0.54749541 9 0.54749541 10 0.59310376 11 1.22013209 12 1.22449367 13 1.85754881 14 1.89026297 15 1.89026297 16 1.89876786 17 1.89876786 18 1.95617276 19 2.11298105 20 2.11298105 21 2.11301096 22 2.11301096 23 2.11301249 24 2.11301249 25 2.11302753 26 2.11302753 27 2.11434010 28 2.11716279 29 3.13161969 30 3.13666231 31 4.44082894 32 4.47470975 33 4.47470975 34 4.48351176 35 4.48351176 36 4.54317663 37 6.08683350 38 6.08683350 39 6.08683367 40 6.08683367 41 6.08683736 42 6.08683736 43 6.08683753 44 6.08683753 45 6.08684295 46 6.08684295 47 6.08684312 48 6.08684312 49 6.08688467 50 6.08692414 51 8.16515113 52 8.16515113 53 8.16516654 54 8.16516654 55 8.16516729 56 8.16516729 57 8.16517330 58 8.16517330 59 8.16584787 60 8.16664343 61 9.69896512 62 9.70071386 63 9.72613345 64 9.74122068 65 9.74122068 66 9.74557714 67 9.74557714 68 9.77912521 69 22.39532135 70 22.48669409 Total CPU time for UHF = 1.346 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.961 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 | 0.732959 | 19.944830 | | 2 | 0.738344 | 20.091362 | | 3 | 0.792002 | 21.551461 | | 4 | 0.797013 | 21.687827 | | 5 | 0.974620 | 26.520759 | | 6 | 0.977664 | 26.603580 | | 7 | 0.977664 | 26.603580 | | 8 | 0.978329 | 26.621692 | | 9 | 0.978329 | 26.621692 | | 10 | 0.982855 | 26.744844 | | 11 | 1.040290 | 28.307724 | | 12 | 1.040290 | 28.307724 | | 13 | 1.044272 | 28.416077 | | 14 | 1.044272 | 28.416077 | | 15 | 1.067627 | 29.051603 | | 16 | 1.068084 | 29.064039 | | 17 | 1.627440 | 44.284897 | | 18 | 1.627759 | 44.293577 | | 19 | 1.704127 | 46.371658 | | 20 | 1.704470 | 46.381003 | ------------------------------------------------------------- *** 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| -13.710306 0.895197| 0.015322 -0.687951| 0.964730 0.984202| -13.695524 0.218114| | 2| -13.499146 1.672773| 0.008423 -0.817520| 0.964427 0.981032| -13.491022 0.870760| | 3| 5.970501 9.315337| -0.149981 -1.051961| 0.994178 0.968102| 5.821393 8.296932| | 4| 7.195129 9.913579| -0.136550 -0.905317| 0.994901 0.971632| 7.059275 9.033945| | 5| 12.478353 14.279358| -0.270018 -0.563087| 0.991144 0.978282| 12.210727 13.728500| | 6| 12.944817 14.746744| -0.281109 -0.562647| 0.990900 0.978946| 12.666266 14.195943| | 7| 12.944817 14.746744| -0.281109 -0.562647| 0.990900 0.978946| 12.666266 14.195943| | 8| 13.089418 14.898109| -0.285589 -0.569647| 0.990751 0.978602| 12.806471 14.340651| | 9| 13.089418 14.898109| -0.285589 -0.569647| 0.990751 0.978602| 12.806471 14.340651| | 10| 14.249064 16.139175| -0.324000 -0.656974| 0.989393 0.971804| 13.928501 15.500725| | 11| 30.615206 33.201485| -0.544243 -0.442655| 0.816144 0.614955| 30.171026 32.929272| | 12| 30.739305 33.320170| -0.565288 -0.487467| 0.833519 0.646181| 30.268127 33.005178| | 13| 48.642701 50.546478| -0.782424 -0.943933| 0.944439 0.928772| 47.903750 49.669779| | 14| 49.558160 51.436675| -0.837791 -1.028533| 0.949013 0.933201| 48.763085 50.476847| | 15| 49.558160 51.436675| -0.837791 -1.028533| 0.949013 0.933201| 48.763085 50.476847| | 16| 49.795859 51.668105| -0.850821 -1.046016| 0.947817 0.932071| 48.989436 50.693144| | 17| 49.795859 51.668105| -0.850821 -1.046016| 0.947817 0.932071| 48.989436 50.693144| | 18| 51.404394 53.230172| -0.969670 -1.325753| 0.797937 0.632504| 50.630658 52.391628| | 19| 56.277604 57.497143| -0.569323 -0.660139| 0.941382 0.945108| 55.741654 56.873241| | 20| 56.277604 57.497143| -0.569323 -0.660139| 0.941382 0.945108| 55.741654 56.873241| | 21| 56.278751 57.497957| -0.556102 -0.656055| 0.955813 0.951051| 55.747222 56.874015| | 22| 56.278751 57.497957| -0.556102 -0.656055| 0.955813 0.951051| 55.747222 56.874015| | 23| 56.278804 57.497998| -0.555689 -0.655610| 0.955787 0.951021| 55.747684 56.874500| | 24| 56.278804 57.497998| -0.555689 -0.655610| 0.955787 0.951021| 55.747684 56.874500| | 25| 56.279592 57.498408| -0.563104 -0.655137| 0.942742 0.945336| 55.748730 56.879083| | 26| 56.279592 57.498408| -0.563104 -0.655137| 0.942742 0.945336| 55.748730 56.879083| | 27| 56.313077 57.534125| -0.584031 -0.661884| 0.910025 0.939378| 55.781594 56.912365| | 28| 56.389825 57.610934| -0.574712 -0.660002| 0.920761 0.940267| 55.860653 56.990356| | 29| 83.156796 85.215712| 0.474925 0.314440| 0.708861 0.710356| 83.493452 85.439077| | 30| 83.293744 85.352929| 0.487637 0.312477| 0.706517 0.704615| 83.638267 85.573105| | 31| 119.511090 120.841110| -0.611003 -0.643661| 0.859943 0.886710| 118.985663 120.270370| | 32| 120.448871 121.763054| -0.711165 -0.716234| 0.765217 0.791931| 119.904675 121.195847| | 33| 120.448871 121.763054| -0.711165 -0.716234| 0.765217 0.791931| 119.904675 121.195847| | 34| 120.692547 122.002569| -0.671713 -0.756799| 0.730894 0.839251| 120.201596 121.367425| | 35| 120.692547 122.002569| -0.671713 -0.756799| 0.730894 0.839251| 120.201596 121.367425| | 36| 122.342359 123.626133| -0.754304 -0.808566| 0.799729 0.811984| 121.739120 122.969590| | 37| 164.768051 165.631176| -0.760209 -0.798588| 0.959859 0.957871| 164.038358 164.866232| | 38| 164.768051 165.631176| -0.760209 -0.798588| 0.959859 0.957871| 164.038358 164.866232| | 39| 164.768075 165.631181| -0.760265 -0.798587| 0.959828 0.957871| 164.038352 164.866237| | 40| 164.768075 165.631181| -0.760265 -0.798587| 0.959828 0.957871| 164.038352 164.866237| | 41| 164.768159 165.631281| -0.760610 -0.799017| 0.960092 0.957970| 164.037904 164.865847| | 42| 164.768159 165.631281| -0.760610 -0.799017| 0.960092 0.957970| 164.037904 164.865847| | 43| 164.768164 165.631286| -0.760611 -0.799016| 0.960092 0.957970| 164.037908 164.865852| | 44| 164.768164 165.631286| -0.760611 -0.799016| 0.960092 0.957970| 164.037908 164.865852| | 45| 164.768294 165.631433| -0.760854 -0.799280| 0.960117 0.957997| 164.037785 164.865725| | 46| 164.768294 165.631433| -0.760854 -0.799280| 0.960117 0.957997| 164.037785 164.865725| | 47| 164.768298 165.631438| -0.760854 -0.799280| 0.960117 0.957997| 164.037789 164.865730| | 48| 164.768298 165.631438| -0.760854 -0.799280| 0.960117 0.957997| 164.037789 164.865730| | 49| 164.769435 165.632568| -0.759759 -0.798315| 0.959694 0.957804| 164.040299 164.867939| | 50| 164.770582 165.633642| -0.759873 -0.798415| 0.959705 0.957823| 164.041328 164.868902| | 51| 220.983181 222.185079| -2.220932 -2.314782| 0.866883 0.859950| 219.057892 220.194481| | 52| 220.983181 222.185079| -2.220932 -2.314782| 0.866883 0.859950| 219.057892 220.194481| | 53| 220.983638 222.185499| -2.228018 -2.322270| 0.867502 0.860960| 219.050828 220.186116| | 54| 220.983638 222.185499| -2.228018 -2.322270| 0.867502 0.860960| 219.050828 220.186116| | 55| 220.983663 222.185519| -2.228006 -2.322258| 0.867502 0.860960| 219.050864 220.186148| | 56| 220.983663 222.185519| -2.228006 -2.322258| 0.867502 0.860960| 219.050864 220.186148| | 57| 220.983866 222.185683| -2.220928 -2.314781| 0.866900 0.859983| 219.058543 220.195010| | 58| 220.983866 222.185683| -2.220928 -2.314781| 0.866900 0.859983| 219.058543 220.195010| | 59| 221.002123 222.204039| -2.222945 -2.312639| 0.851124 0.838249| 219.110120 220.265471| | 60| 221.024227 222.225687| -2.222906 -2.313663| 0.861277 0.844962| 219.109687 220.270729| | 61| 262.258706 263.922284| -2.726158 -2.805477| 0.890348 0.889447| 259.831477 261.426960| | 62| 262.307148 263.969870| -2.725583 -2.844429| 0.889517 0.887132| 259.882697 261.446485| | 63| 263.461292 264.661572| -1.695716 -1.827273| 0.929283 0.923522| 261.885493 262.974045| | 64| 263.899489 265.072116| -1.698835 -1.766592| 0.929111 0.925911| 262.321083 263.436409| | 65| 263.899489 265.072116| -1.698835 -1.766592| 0.929111 0.925911| 262.321083 263.436409| | 66| 264.019378 265.190662| -1.707221 -1.775252| 0.928531 0.925304| 262.434170 263.548013| | 67| 264.019378 265.190662| -1.707221 -1.775252| 0.928531 0.925304| 262.434170 263.548013| | 68| 264.919246 266.103551| -1.806774 -1.902492| 0.916908 0.913711| 263.262600 264.365223| | 69| 609.080899 609.407734| -0.937810 -0.941527| 0.967399 0.967147| 608.173664 608.497139| | 70| 611.566615 611.894113| -1.033534 -1.038032| 0.960368 0.960042| 610.574042 610.897558| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: 0.218114 eV UG0W0 HOMO-LUMO gap : 0.218114 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028120 au RPA@UG0W0 correlation energy: -0.028287 au GM@UG0W0 total energy : -1.053976 au GM@UG0W0 correlation energy: -0.054143 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.024037 | 0.654072 | | 2 | 0.024166 | 0.657585 | | 3 | 0.371472 | 10.108260 | | 4 | 0.371718 | 10.114963 | | 5 | 0.455817 | 12.403405 | | 6 | 0.456089 | 12.410820 | | 7 | 0.582841 | 15.859900 | | 8 | 0.584134 | 15.895083 | | 9 | 0.598522 | 16.286601 | | 10 | 0.598522 | 16.286601 | | 11 | 0.598651 | 16.290126 | | 12 | 0.598651 | 16.290126 | | 13 | 0.708635 | 19.282943 | | 14 | 0.709670 | 19.311104 | | 15 | 0.883437 | 24.039538 | | 16 | 0.884824 | 24.077280 | | 17 | 0.885925 | 24.107243 | | 18 | 0.885925 | 24.107243 | | 19 | 0.886078 | 24.111420 | | 20 | 0.886078 | 24.111420 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.654072 eV f = 0.0000 = 0.0031 ------------------------------------------------------------- 1A -> 2B = 0.634503 1A -> 4B = -0.260658 2A -> 1B = -0.651614 2A -> 3B = -0.309051 ------------------------------------------------------------- Excitation n. 2: 0.657585 eV f = 0.0000 = 1.9969 ------------------------------------------------------------- 1A -> 1B = -0.635254 1A -> 3B = -0.303078 2A -> 2B = 0.651567 2A -> 4B = -0.265642 ------------------------------------------------------------- Excitation n. 3: 10.108260 eV f = 0.0000 = 0.2960 ------------------------------------------------------------- 1A -> 2B = -0.618099 1A -> 4B = 0.135805 2A -> 1B = -0.747651 2A -> 3B = 0.185033 ------------------------------------------------------------- Excitation n. 4: 10.114963 eV f = 0.0000 = 0.2832 ------------------------------------------------------------- 1A -> 1B = -0.758975 1A -> 3B = 0.159505 2A -> 2B = -0.614449 2A -> 4B = 0.118584 ------------------------------------------------------------- Excitation n. 5: 12.403405 eV f = 0.0000 = 0.9420 ------------------------------------------------------------- 1A -> 1B = 0.128842 1A -> 3B = -0.651590 1A -> 5B = -0.105901 2A -> 2B = -0.438669 2A -> 4B = -0.578830 ------------------------------------------------------------- Excitation n. 6: 12.410820 eV f = 0.0000 = 0.9184 ------------------------------------------------------------- 1A -> 2B = -0.458868 1A -> 4B = -0.546886 2A -> 1B = 0.113811 2A -> 3B = -0.668269 2A -> 5B = -0.103161 ------------------------------------------------------------- Excitation n. 7: 15.859900 eV f = 0.0000 = 0.9310 ------------------------------------------------------------- 1A -> 4B = -0.415017 1A -> 10B = -0.516415 2A -> 3B = 0.368242 2A -> 5B = -0.644934 ------------------------------------------------------------- Excitation n. 8: 15.895083 eV f = 0.0000 = 0.9252 ------------------------------------------------------------- 1A -> 3B = 0.389555 1A -> 5B = -0.624334 2A -> 4B = -0.407408 2A -> 10B = -0.531008 ------------------------------------------------------------- Excitation n. 9: 16.286601 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.677196 1A -> 9B = -0.125854 2A -> 6B = 0.656563 2A -> 7B = 0.298434 ------------------------------------------------------------- Excitation n. 10: 16.286601 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.125854 1A -> 9B = 0.677196 2A -> 6B = -0.298434 2A -> 7B = 0.656563 ------------------------------------------------------------- Excitation n. 11: 16.290126 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.544615 1A -> 7B = 0.440820 2A -> 8B = 0.707934 ------------------------------------------------------------- Excitation n. 12: 16.290126 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.440820 1A -> 7B = 0.544615 2A -> 9B = 0.707934 ------------------------------------------------------------- Excitation n. 13: 19.282943 eV f = 0.0000 = 0.8678 ------------------------------------------------------------- 1A -> 3B = -0.535367 1A -> 5B = -0.432068 2A -> 4B = 0.629058 2A -> 10B = -0.357356 ------------------------------------------------------------- Excitation n. 14: 19.311104 eV f = 0.0000 = 0.8681 ------------------------------------------------------------- 1A -> 4B = -0.651464 1A -> 10B = 0.337722 2A -> 3B = 0.517330 2A -> 5B = 0.436489 ------------------------------------------------------------- Excitation n. 15: 24.039538 eV f = 0.0000 = 0.9975 ------------------------------------------------------------- 1A -> 5B = 0.633781 2A -> 10B = -0.759397 ------------------------------------------------------------- Excitation n. 16: 24.077280 eV f = 0.0000 = 0.9971 ------------------------------------------------------------- 1A -> 10B = 0.777871 2A -> 3B = 0.100501 2A -> 5B = -0.610711 ------------------------------------------------------------- Excitation n. 17: 24.107243 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.618160 1A -> 7B = -0.352572 2A -> 8B = -0.300553 2A -> 9B = 0.634973 ------------------------------------------------------------- Excitation n. 18: 24.107243 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.352572 1A -> 7B = -0.618160 2A -> 8B = 0.634973 2A -> 9B = 0.300553 ------------------------------------------------------------- Excitation n. 19: 24.111420 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.433983 1A -> 9B = -0.578288 2A -> 6B = -0.656449 2A -> 7B = 0.215086 ------------------------------------------------------------- Excitation n. 20: 24.111420 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.578288 1A -> 9B = 0.433983 2A -> 6B = -0.215086 2A -> 7B = -0.656449 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 = -0.9998329676 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.536 seconds Total CPU time for QuAcK = 18.614 seconds