210 significant shell pairs computed in 0.000104 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.486850 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 5.2912331513 ------------------ Nuclear repulsion energy = 0.1889918610 ------------------ 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 = 1.177 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9888375313 | -0.6277123630 | 1.000000 | | 2 | -0.9975828869 | -0.6282933716 | 0.019557 | | 3 | -0.9986313132 | -0.6281178575 | 0.007872 | | 4 | -0.9987744389 | -0.6280303186 | 0.003128 | | 5 | -0.9987950615 | -0.6279964538 | 0.001236 | | 6 | -0.9987981059 | -0.6279835068 | 0.000487 | | 7 | -0.9987985617 | -0.6279784953 | 0.000192 | | 8 | -0.9987986306 | -0.6279765378 | 0.000076 | | 9 | -0.9987986412 | -0.6279757696 | 0.000030 | | 10 | -0.9987986428 | -0.6279754677 | 0.000012 | | 11 | -0.9987986431 | -0.6279753489 | 0.000005 | | 12 | -0.9987986431 | -0.6279753022 | 0.000002 | | 13 | -0.9987986431 | -0.6279752839 | 0.000001 | | 14 | -0.9987986431 | -0.6279752767 | 0.000000 | | 15 | -0.9987986431 | -0.6279752738 | 0.000000 | | 16 | -0.9987986431 | -0.6279752727 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3751496572 au One-electron a energy: -1.3751496572 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0076969652 au Kinetic a energy: 1.0076969652 au Kinetic b energy: 0.0000000000 au Potential energy: -2.3828466224 au Potential a energy: -2.3828466224 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1873591531 au Two-electron aa energy: 0.1873591531 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8153344259 au Hartree aa energy: 0.8153344259 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6279752727 au Exchange a energy: -0.6279752727 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1877905041 au Nuclear repulsion: 0.1889918610 au UHF energy: -0.9987986431 au ------------------------------------------------- UHF HOMO a energy: -13.141842 eV UHF LUMO a energy: 6.577101 eV UHF HOMOa-LUMOa gap: 19.718943 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.700769 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 0.69816799 -0.73387678 -0.02874859 -0.08499805 0.14666973 2 -0.00417950 0.00277688 -0.17402983 -0.17891913 0.06968626 3 -0.00473741 0.00356636 1.84196817 1.92350199 -0.41508287 4 -0.01170715 -0.00839478 -1.28683359 -1.68243174 0.16246727 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00035323 -0.00010643 0.03095594 0.02061605 -0.45659369 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00047270 0.00133083 -0.11862625 -0.06591415 1.65135644 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00257149 0.00228159 0.05705017 0.04664834 -0.96823351 14 0.00053022 -0.00046517 -0.01586767 -0.01830192 0.00106461 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00053022 -0.00046517 -0.01586767 -0.01830192 0.00106461 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00039612 -0.00054692 -0.01964651 -0.01465463 0.00722664 20 0.00002580 -0.00092560 -0.20432037 -0.19345526 0.06289963 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00002580 -0.00092560 -0.20432037 -0.19345526 0.06289963 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00096917 -0.00016180 -0.18794821 -0.20853942 0.03149599 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 0.00010184 -0.00020385 0.01969985 0.01383499 -0.29516504 29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 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0.01248667 43 2.87038238 0.00000000 0.00000000 0.00000000 0.00000000 44 5.82999924 0.00000000 0.00000000 0.00000000 0.00000000 45 0.00000000 -6.84540812 6.44426571 -0.00064201 -0.05791226 46 -0.21873064 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.44426118 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 0.61885662 -0.45663234 -0.02222110 -0.00060092 49 0.00000000 0.06763687 0.04754777 3.51766049 -3.51105802 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.00519182 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 0.06763687 0.04754777 3.51766049 -3.51105802 53 -0.01054505 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 0.15567931 0.09808453 3.48283317 -3.54674153 55 0.00000000 -0.10702001 -0.05009181 3.21634000 -3.36014557 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00441198 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 -0.10702001 -0.05009181 3.21634000 -3.36014557 59 0.00896111 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 -0.18734746 -0.09720516 3.27228247 -3.30425384 61 -1.60342841 0.00000000 0.00000000 0.00000000 0.00000000 62 -1.45644241 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 1.67386835 -1.62050674 0.01353976 0.02499738 64 -0.71707499 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.71848631 0.00000000 0.00000000 0.00000000 0.00000000 67 -3.25670423 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 1.67386835 -1.62050674 0.01353976 0.02499738 69 -1.45930893 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 3.76770204 -3.60321136 0.00465444 0.02858744 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.51747756 2 -0.48295379 3 0.24170402 4 0.25973504 5 0.39377311 6 0.45184628 7 0.45184628 8 0.50547101 9 0.50547101 10 0.66351599 11 1.08120123 12 1.16488774 13 1.79443572 14 1.79443572 15 1.80868142 16 1.85444503 17 1.85444503 18 1.86979256 19 2.06190956 20 2.06190956 21 2.06638048 22 2.06780772 23 2.06780772 24 2.06914604 25 2.06914604 26 2.08416483 27 2.08416483 28 2.28385640 29 3.03938764 30 3.09889475 31 4.41072359 32 4.41072359 33 4.45784692 34 4.45784692 35 4.49972536 36 4.52866346 37 6.05570617 38 6.05570617 39 6.05571775 40 6.05571775 41 6.05581137 42 6.05581137 43 6.05581159 44 6.05581159 45 6.05582131 46 6.05582131 47 6.05598678 48 6.05598678 49 6.05924210 50 6.06484932 51 8.10509584 52 8.11632647 53 8.11632647 54 8.12160805 55 8.12160805 56 8.12239108 57 8.12239108 58 8.12912366 59 8.12912366 60 8.19313817 61 9.62759246 62 9.66617772 63 9.69247894 64 9.69247894 65 9.71337934 66 9.71337934 67 9.74377239 68 9.74759952 69 22.37934812 70 22.60033230 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.02575277 2 0.07845488 3 0.35731539 4 0.36217868 5 0.46636015 6 0.51736358 7 0.51736358 8 0.57313592 9 0.57313592 10 0.73103752 11 1.17888263 12 1.25996561 13 1.86477626 14 1.86477626 15 1.87923228 16 1.92209989 17 1.92209989 18 1.92903380 19 2.10726726 20 2.10726726 21 2.11277258 22 2.11277258 23 2.11408011 24 2.11408011 25 2.11434470 26 2.12929934 27 2.12929934 28 2.33228324 29 3.11646034 30 3.17310808 31 4.45957866 32 4.45957866 33 4.50582016 34 4.50582016 35 4.54752833 36 4.57514582 37 6.08754907 38 6.08754907 39 6.08755526 40 6.08755526 41 6.08765688 42 6.08765688 43 6.08765706 44 6.08765706 45 6.08767965 46 6.08767965 47 6.08781107 48 6.08781107 49 6.09111087 50 6.09661519 51 8.14968929 52 8.16076769 53 8.16076769 54 8.16598374 55 8.16598374 56 8.16675610 57 8.16675610 58 8.17342427 59 8.17342427 60 8.23703800 61 9.68972424 62 9.72755550 63 9.73586300 64 9.73586300 65 9.75651992 66 9.75651992 67 9.78705824 68 9.79066758 69 22.39146202 70 22.61253765 Total CPU time for UHF = 1.461 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.726 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 | 0.743338 | 20.227249 | | 2 | 0.751448 | 20.447941 | | 3 | 0.798223 | 21.720745 | | 4 | 0.805365 | 21.915098 | | 5 | 0.901989 | 24.544377 | | 6 | 0.946360 | 25.751762 | | 7 | 0.954578 | 25.975384 | | 8 | 0.954578 | 25.975384 | | 9 | 0.977837 | 26.608308 | | 10 | 0.977837 | 26.608308 | | 11 | 1.049386 | 28.555255 | | 12 | 1.049386 | 28.555255 | | 13 | 1.061310 | 28.879726 | | 14 | 1.061310 | 28.879726 | | 15 | 1.186487 | 32.285965 | | 16 | 1.212637 | 32.997541 | | 17 | 1.593879 | 43.371655 | | 18 | 1.616064 | 43.975352 | | 19 | 1.708709 | 46.496339 | | 20 | 1.730967 | 47.102019 | ------------------------------------------------------------- *** 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| -14.081282 0.700769| 0.049411 -0.760634| 0.963779 0.982385| -14.033660 -0.046468| | 2| -13.141842 2.134866| 0.010227 -0.830332| 0.964241 0.980538| -13.131981 1.320694| | 3| 6.577101 9.723047| -0.169848 -0.956045| 0.993553 0.970666| 6.408348 8.795046| | 4| 7.067750 9.855384| -0.135841 -0.969705| 0.994899 0.969990| 6.932603 8.914780| | 5| 10.715112 12.690306| -0.304161 -0.638362| 0.989697 0.976734| 10.414084 12.066797| | 6| 12.295363 14.078180| -0.285487 -0.559420| 0.990676 0.979565| 12.012539 13.530192| | 7| 12.295363 14.078180| -0.285487 -0.559420| 0.990676 0.979565| 12.012539 13.530192| | 8| 13.754567 15.595823| -0.318234 -0.616788| 0.989643 0.976154| 13.439629 14.993743| | 9| 13.754567 15.595823| -0.318234 -0.616788| 0.989643 0.976154| 13.439629 14.993743| | 10| 18.055190 19.892544| -0.427246 -0.799159| 0.985004 0.950034| 17.634351 19.133315| | 11| 29.420984 32.079030| 0.249269 2.858241| 0.357081 0.092233| 29.509993 32.342655| | 12| 31.698210 34.285411| -0.648109 -0.856983| 0.822834 0.449356| 31.164924 33.900320| | 13| 48.829083 50.743147| -0.787127 -0.967020| 0.938384 0.923866| 48.090456 49.849750| | 14| 48.829083 50.743147| -0.787127 -0.967020| 0.938384 0.923866| 48.090456 49.849750| | 15| 49.216728 51.136515| -0.803660 -0.901082| 0.865653 0.860179| 48.521038 50.361423| | 16| 50.462019 52.303002| -0.910163 -1.110608| 0.940138 0.925028| 49.606340 51.275658| | 17| 50.462019 52.303002| -0.910163 -1.110608| 0.940138 0.925028| 49.606340 51.275658| | 18| 50.879647 52.491683| -0.183203 0.120043| 0.446159 0.250255| 50.797909 52.521725| | 19| 56.107417 57.341663| -0.597526 -0.645849| 0.776726 0.911567| 55.643303 56.752928| | 20| 56.107417 57.341663| -0.597526 -0.645849| 0.776726 0.911567| 55.643303 56.752928| | 21| 56.229077 57.491470| -0.577933 -0.670737| 0.835532 0.950295| 55.746195 56.854072| | 22| 56.267914 57.491470| -0.570434 -0.670737| 0.955102 0.950295| 55.723091 56.854072| | 23| 56.267914 57.527050| -0.570434 -0.664894| 0.955102 0.949641| 55.723091 56.895639| | 24| 56.304332 57.527050| -0.565117 -0.664894| 0.954519 0.949641| 55.764917 56.895639| | 25| 56.304332 57.534250| -0.565117 -0.775116| 0.954519 0.590517| 55.764917 57.076531| | 26| 56.713014 57.941186| -0.534937 -0.629331| 0.930013 0.907025| 56.215515 57.370368| | 27| 56.713014 57.941186| -0.534937 -0.629331| 0.930013 0.907025| 56.215515 57.370368| | 28| 62.146898 63.464659| -1.162517 -1.532603| 0.635623 0.547858| 61.407976 62.625010| | 29| 82.705950 84.803205| 0.765556 0.222453| 0.352449 0.396121| 82.975770 84.891324| | 30| 84.325221 86.344669| 0.311551 -0.155847| 0.596507 0.349470| 84.511063 86.290205| | 31| 120.021902 121.351316| -0.665674 -0.712727| 0.717354 0.843616| 119.544379 120.750049| | 32| 120.021902 121.351316| -0.665674 -0.712727| 0.717354 0.843616| 119.544379 120.750049| | 33| 121.304193 122.609612| -0.742353 -0.808271| 0.779184 0.786588| 120.725764 121.973836| | 34| 121.304193 122.609612| -0.742353 -0.808271| 0.779184 0.786588| 120.725764 121.973836| | 35| 122.443764 123.744549| -0.541630 -0.626104| 0.887623 0.809000| 121.963001 123.238030| | 36| 123.231210 124.496059| -0.603616 -0.643835| 0.914602 0.893465| 122.679141 123.920815| | 37| 164.784158 165.650648| -0.768753 -0.807346| 0.959797 0.957646| 164.046311 164.877496| | 38| 164.784158 165.650648| -0.768753 -0.807346| 0.959797 0.957646| 164.046311 164.877496| | 39| 164.784473 165.650816| -0.768927 -0.807505| 0.959797 0.957649| 164.046459 164.877510| | 40| 164.784473 165.650816| -0.768927 -0.807505| 0.959797 0.957649| 164.046459 164.877510| | 41| 164.787021 165.653581| -0.770048 -0.808795| 0.960022 0.957879| 164.047758 164.878853| | 42| 164.787021 165.653581| -0.770048 -0.808795| 0.960022 0.957879| 164.047758 164.878853| | 43| 164.787027 165.653586| -0.770045 -0.808792| 0.960022 0.957879| 164.047767 164.878862| | 44| 164.787027 165.653586| -0.770045 -0.808792| 0.960022 0.957879| 164.047767 164.878862| | 45| 164.787291 165.654201| -0.761508 -0.801588| 0.936262 0.951832| 164.074321 164.891224| | 46| 164.787291 165.654201| -0.761508 -0.801588| 0.936262 0.951832| 164.074321 164.891224| | 47| 164.791794 165.657777| -0.762640 -0.800885| 0.958595 0.955135| 164.060731 164.892824| | 48| 164.791794 165.657777| -0.762640 -0.800885| 0.958595 0.955135| 164.060731 164.892824| | 49| 164.880376 165.747569| -0.756187 -0.792417| 0.956249 0.954692| 164.157273 164.991055| | 50| 165.032956 165.897349| -0.768397 -0.803257| 0.951516 0.952708| 164.301815 165.132079| | 51| 220.550892 221.764341| -2.042329 -2.143149| 0.827514 0.853383| 218.860835 219.935415| | 52| 220.856493 222.065800| -2.160763 -2.254118| 0.851312 0.852592| 219.017010 220.143958| | 53| 220.856493 222.065800| -2.160763 -2.254118| 0.851312 0.852592| 219.017010 220.143958| | 54| 221.000212 222.207736| -2.221877 -2.317183| 0.867146 0.860360| 219.073519 220.214125| | 55| 221.000212 222.207736| -2.221877 -2.317183| 0.867146 0.860360| 219.073519 220.214125| | 56| 221.021519 222.228753| -2.224674 -2.320097| 0.866783 0.859973| 219.093208 220.233533| | 57| 221.021519 222.228753| -2.224674 -2.320097| 0.866783 0.859973| 219.093208 220.233533| | 58| 221.204722 222.410203| -2.200141 -2.294921| 0.864414 0.856778| 219.302890 220.443964| | 59| 221.204722 222.410203| -2.200141 -2.294921| 0.864414 0.856778| 219.302890 220.443964| | 60| 222.946645 224.141221| -2.342192 -2.401895| 0.793202 0.648866| 221.088814 222.582713| | 61| 261.980135 263.670827| -2.547672 -2.746610| 0.731241 0.814360| 260.117172 261.434097| | 62| 263.030093 264.700268| -2.831178 -3.030244| 0.815494 0.696113| 260.721283 262.590874| | 63| 263.745786 264.926326| -1.688530 -1.750116| 0.917983 0.912991| 262.195743 263.328485| | 64| 263.745786 264.926326| -1.688530 -1.750116| 0.917983 0.912991| 262.195743 263.328485| | 65| 264.314515 265.488430| -1.701956 -1.769142| 0.814744 0.841777| 262.927856 263.999207| | 66| 264.314515 265.488430| -1.701956 -1.769142| 0.814744 0.841777| 262.927856 263.999207| | 67| 265.141552 266.319420| -1.702994 -1.793424| 0.883037 0.882620| 263.637745 264.736507| | 68| 265.245693 266.417635| -1.737616 -1.815790| 0.872370 0.877886| 263.729849 264.823579| | 69| 608.973081 609.302717| -0.905244 -0.908668| 0.969971 0.969744| 608.095020 608.421541| | 70| 614.986366 615.318491| -1.147122 -1.152667| 0.951480 0.951007| 613.894903 614.222296| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.046468 eV UG0W0 HOMO-LUMO gap : -0.046468 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.027219 au RPA@UG0W0 correlation energy: -0.028420 au GM@UG0W0 total energy : -1.053210 au GM@UG0W0 correlation energy: -0.054411 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.020910 | 0.568991 | | 2 | 0.024163 | 0.657509 | | 3 | 0.332288 | 9.042022 | | 4 | 0.336344 | 9.152391 | | 5 | 0.457265 | 12.442824 | | 6 | 0.459444 | 12.502113 | | 7 | 0.581246 | 15.816506 | | 8 | 0.591871 | 16.105621 | | 9 | 0.591871 | 16.105621 | | 10 | 0.598137 | 16.276134 | | 11 | 0.598137 | 16.276134 | | 12 | 0.603013 | 16.408824 | | 13 | 0.658502 | 17.918753 | | 14 | 0.659993 | 17.959336 | | 15 | 0.842609 | 22.928559 | | 16 | 0.842609 | 22.928559 | | 17 | 0.850019 | 23.130195 | | 18 | 0.850019 | 23.130195 | | 19 | 0.913889 | 24.868176 | | 20 | 0.940315 | 25.587282 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.568991 eV f = 0.0000 = 0.0040 ------------------------------------------------------------- 1A -> 2B = 0.563973 1A -> 4B = -0.261686 2A -> 1B = -0.722743 2A -> 3B = -0.284700 ------------------------------------------------------------- Excitation n. 2: 0.657509 eV f = 0.0000 = 1.9966 ------------------------------------------------------------- 1A -> 1B = 0.654166 1A -> 3B = 0.268809 2A -> 2B = -0.639282 2A -> 4B = 0.285229 ------------------------------------------------------------- Excitation n. 3: 9.042022 eV f = 0.0000 = 0.2113 ------------------------------------------------------------- 1A -> 1B = 0.719018 1A -> 5B = -0.157266 2A -> 2B = 0.668791 ------------------------------------------------------------- Excitation n. 4: 9.152391 eV f = 0.0000 = 0.2353 ------------------------------------------------------------- 1A -> 2B = 0.698201 1A -> 4B = -0.161182 2A -> 1B = 0.666352 2A -> 3B = -0.116962 2A -> 5B = -0.162460 ------------------------------------------------------------- Excitation n. 5: 12.442824 eV f = 0.0000 = 1.0012 ------------------------------------------------------------- 1A -> 1B = 0.220106 1A -> 3B = -0.595689 2A -> 2B = -0.339889 2A -> 4B = -0.676756 ------------------------------------------------------------- Excitation n. 6: 12.502113 eV f = 0.0000 = 0.9699 ------------------------------------------------------------- 1A -> 2B = -0.396090 1A -> 4B = -0.549213 2A -> 1B = 0.173256 2A -> 3B = -0.697416 ------------------------------------------------------------- Excitation n. 7: 15.816506 eV f = 0.0000 = 0.9216 ------------------------------------------------------------- 1A -> 2B = 0.167187 1A -> 4B = -0.149844 1A -> 10B = -0.319008 2A -> 3B = 0.156083 2A -> 5B = 0.903924 ------------------------------------------------------------- Excitation n. 8: 16.105621 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.417599 1A -> 9B = 0.400012 2A -> 7B = 0.807615 ------------------------------------------------------------- Excitation n. 9: 16.105621 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.400012 1A -> 9B = 0.417599 2A -> 6B = -0.807615 ------------------------------------------------------------- Excitation n. 10: 16.276134 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.292839 1A -> 7B = -0.669346 2A -> 8B = 0.189699 2A -> 9B = -0.651796 ------------------------------------------------------------- Excitation n. 11: 16.276134 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.669346 1A -> 7B = 0.292839 2A -> 8B = -0.651796 2A -> 9B = -0.189699 ------------------------------------------------------------- Excitation n. 12: 16.408824 eV f = 0.0000 = 0.9167 ------------------------------------------------------------- 1A -> 3B = -0.209644 1A -> 5B = -0.875672 2A -> 2B = -0.154542 2A -> 4B = 0.150727 2A -> 10B = 0.367879 ------------------------------------------------------------- Excitation n. 13: 17.918753 eV f = 0.0000 = 0.8923 ------------------------------------------------------------- 1A -> 3B = 0.718623 1A -> 5B = -0.246009 2A -> 4B = -0.642683 ------------------------------------------------------------- Excitation n. 14: 17.959336 eV f = 0.0000 = 0.8884 ------------------------------------------------------------- 1A -> 4B = -0.750733 2A -> 3B = 0.618592 2A -> 5B = -0.207530 ------------------------------------------------------------- Excitation n. 15: 22.928559 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.605369 1A -> 7B = 0.312418 2A -> 8B = 0.714327 2A -> 9B = 0.159137 ------------------------------------------------------------- Excitation n. 16: 22.928559 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.312418 1A -> 7B = -0.605369 2A -> 8B = -0.159137 2A -> 9B = 0.714327 ------------------------------------------------------------- Excitation n. 17: 23.130195 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.408595 1A -> 9B = -0.703543 2A -> 7B = 0.572574 ------------------------------------------------------------- Excitation n. 18: 23.130195 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.703543 1A -> 9B = 0.408595 2A -> 6B = 0.572574 ------------------------------------------------------------- Excitation n. 19: 24.868176 eV f = 0.0000 = 0.9945 ------------------------------------------------------------- 1A -> 5B = -0.372912 2A -> 10B = -0.920811 ------------------------------------------------------------- Excitation n. 20: 25.587282 eV f = 0.0000 = 0.9946 ------------------------------------------------------------- 1A -> 10B = -0.940059 2A -> 5B = -0.318389 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 = -0.9987986431 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.501 seconds Total CPU time for QuAcK = 18.867 seconds