207 significant shell pairs computed in 0.000098 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.829828 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 6.8030140516 ------------------ Nuclear repulsion energy = 0.1469936696 ------------------ 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 = 0.826 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9930838015 | -0.6221036005 | 1.000000 | | 2 | -0.9990700223 | -0.6248653765 | 0.011971 | | 3 | -0.9996977856 | -0.6252353744 | 0.004878 | | 4 | -0.9997821153 | -0.6253433099 | 0.001954 | | 5 | -0.9997944993 | -0.6253843589 | 0.000776 | | 6 | -0.9997963697 | -0.6254007121 | 0.000307 | | 7 | -0.9997966549 | -0.6254072499 | 0.000121 | | 8 | -0.9997966985 | -0.6254098568 | 0.000048 | | 9 | -0.9997967052 | -0.6254108936 | 0.000019 | | 10 | -0.9997967063 | -0.6254113051 | 0.000007 | | 11 | -0.9997967064 | -0.6254114682 | 0.000003 | | 12 | -0.9997967065 | -0.6254115328 | 0.000001 | | 13 | -0.9997967065 | -0.6254115584 | 0.000000 | | 14 | -0.9997967065 | -0.6254115685 | 0.000000 | | 15 | -0.9997967065 | -0.6254115725 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.2936274234 au One-electron a energy: -1.2936274234 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0008434809 au Kinetic a energy: 1.0008434809 au Kinetic b energy: 0.0000000000 au Potential energy: -2.2944709043 au Potential a energy: -2.2944709043 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1468370473 au Two-electron aa energy: 0.1468370473 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7722486198 au Hartree aa energy: 0.7722486198 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6254115725 au Exchange a energy: -0.6254115725 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1467903761 au Nuclear repulsion: 0.1469936696 au UHF energy: -0.9997967065 au ------------------------------------------------- UHF HOMO a energy: -13.470713 eV UHF LUMO a energy: 6.047296 eV UHF HOMOa-LUMOa gap: 19.518009 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.868992 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 0.70828821 -0.72173645 0.00330037 -0.09048589 0.00519192 2 -0.00345980 0.00350539 -0.14563259 -0.19036564 0.01911684 3 -0.00642449 0.00449241 1.64244913 1.96682458 -0.31899336 4 -0.00332864 0.00043966 -1.26049983 -1.55115123 0.26962966 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00014532 0.00016365 -0.05553077 0.07303281 -0.55664520 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00029721 -0.00035647 0.19953149 -0.26231336 2.01184893 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00059442 0.00069448 -0.11128916 0.15236720 -1.07154879 14 0.00050887 -0.00051092 -0.01567751 -0.01736867 0.00296420 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00050887 -0.00051092 -0.01567751 -0.01736867 0.00296420 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00052600 -0.00049372 -0.01521658 -0.01781049 0.00431662 20 0.00076407 -0.00059590 -0.17303739 -0.20867746 0.03454183 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00076407 -0.00059590 -0.17303739 -0.20867746 0.03454183 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00077724 -0.00057847 -0.17597959 -0.20545777 0.02912504 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 0.00008115 0.00009161 -0.03609787 0.04736971 -0.36363490 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 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-0.96461370 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.04137867 -0.02744533 0.08040877 43 -6.39601566 0.40358893 0.00000000 0.00000000 0.00000000 44 0.40358893 6.39601566 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 6.62385442 0.09978574 -0.29829659 46 0.47513088 -0.02998078 0.00000000 0.00000000 0.00000000 47 -0.02998078 -0.47513088 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -0.52738749 -0.04206068 0.07994137 49 0.00000000 0.00000000 -0.07309164 -3.50236072 -3.52058781 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00059401 -0.00003748 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 -0.07309164 -3.50236072 -3.52058781 53 -0.00003748 -0.00059401 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 -0.08771694 -3.50969242 -3.51048105 55 0.00000000 0.00000000 0.12516734 -3.26947636 -3.28707564 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.00047555 0.00003001 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.12516734 -3.26947636 -3.28707564 59 0.00003001 0.00047555 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.13770725 -3.25563062 -3.30549210 61 3.58542705 -0.22624064 0.00000000 0.00000000 0.00000000 62 -0.10117789 -1.60345172 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.64377472 -0.01684478 0.05686715 64 1.60345172 -0.10117789 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 1.60352971 -0.10118281 0.00000000 0.00000000 0.00000000 67 -0.22624064 -3.58542705 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.64377472 -0.01684478 0.05686715 69 -0.10118281 -1.60352971 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -3.67770472 -0.03977192 0.12998304 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.50491376 2 -0.49503956 3 0.22223403 4 0.26333011 5 0.44894066 6 0.47418189 7 0.47418189 8 0.48255434 9 0.48255434 10 0.53983721 11 1.12592753 12 1.13064772 13 1.77312728 14 1.81879964 15 1.81879964 16 1.83245238 17 1.83245238 18 1.90982203 19 2.06813177 20 2.06813177 21 2.06822500 22 2.06822500 23 2.06823118 24 2.06823118 25 2.06831867 26 2.06831867 27 2.06980430 28 2.07628261 29 3.05136205 30 3.06595707 31 4.38001968 32 4.42401547 33 4.42401547 34 4.43791134 35 4.43791134 36 4.51883658 37 6.05514962 38 6.05514962 39 6.05515110 40 6.05515110 41 6.05515630 42 6.05515630 43 6.05515652 44 6.05515652 45 6.05516466 46 6.05516466 47 6.05516482 48 6.05516482 49 6.05521288 50 6.05528719 51 8.12101098 52 8.12101098 53 8.12105449 54 8.12105449 55 8.12105730 56 8.12105730 57 8.12108700 58 8.12108700 59 8.12180936 60 8.12348930 61 9.63722245 62 9.64389046 63 9.67507909 64 9.69697906 65 9.69697906 66 9.70383573 67 9.70383573 68 9.74528007 69 22.34286520 70 22.52303533 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.03193485 2 0.06340566 3 0.34626282 4 0.36259326 5 0.51433357 6 0.54032620 7 0.54032620 8 0.54911463 9 0.54911463 10 0.60955887 11 1.22139437 12 1.22487164 13 1.84361703 14 1.88791987 15 1.88791987 16 1.90120411 17 1.90120411 18 1.97602417 19 2.11296426 20 2.11296426 21 2.11303751 22 2.11303751 23 2.11304267 24 2.11304267 25 2.11310870 26 2.11310870 27 2.11471770 28 2.12139655 29 3.12717324 30 3.14153661 31 4.42911997 32 4.47236247 33 4.47236247 34 4.48602380 35 4.48602380 36 4.56567097 37 6.08687477 38 6.08687477 39 6.08687494 40 6.08687494 41 6.08688117 42 6.08688117 43 6.08688134 44 6.08688134 45 6.08689054 46 6.08689054 47 6.08689071 48 6.08689071 49 6.08693864 50 6.08700847 51 8.16519039 52 8.16519039 53 8.16523153 54 8.16523153 55 8.16523404 56 8.16523404 57 8.16526133 58 8.16526133 59 8.16599083 60 8.16764171 61 9.69922441 62 9.70536246 63 9.71844007 64 9.74009539 65 9.74009539 66 9.74687566 67 9.74687566 68 9.78829992 69 22.35487430 70 22.53508572 Total CPU time for UHF = 1.265 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.551 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 | 0.735217 | 20.006265 | | 2 | 0.741673 | 20.181941 | | 3 | 0.790839 | 21.519820 | | 4 | 0.796929 | 21.685547 | | 5 | 0.965580 | 26.274782 | | 6 | 0.977023 | 26.586140 | | 7 | 0.977023 | 26.586140 | | 8 | 0.977548 | 26.600435 | | 9 | 0.978360 | 26.622524 | | 10 | 0.978360 | 26.622524 | | 11 | 1.040651 | 28.317553 | | 12 | 1.040651 | 28.317553 | | 13 | 1.044574 | 28.424302 | | 14 | 1.044574 | 28.424302 | | 15 | 1.080431 | 29.400031 | | 16 | 1.082612 | 29.459361 | | 17 | 1.628112 | 44.303194 | | 18 | 1.628498 | 44.313699 | | 19 | 1.705143 | 46.399301 | | 20 | 1.705579 | 46.411170 | ------------------------------------------------------------- *** 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| -13.739403 0.868992| 0.017911 -0.694517| 0.964685 0.984031| -13.722125 0.185566| | 2| -13.470713 1.725356| 0.008873 -0.822108| 0.964379 0.980894| -13.462156 0.918955| | 3| 6.047296 9.422291| -0.156669 -1.058289| 0.993938 0.967783| 5.891577 8.398097| | 4| 7.165577 9.866665| -0.135601 -0.904349| 0.994934 0.971753| 7.030663 8.987862| | 5| 12.216298 13.995729| -0.265015 -0.552054| 0.991275 0.978791| 11.953595 13.455384| | 6| 12.903146 14.703025| -0.281474 -0.562326| 0.990881 0.978992| 12.624239 14.152512| | 7| 12.903146 14.703025| -0.281474 -0.562326| 0.990881 0.978992| 12.624239 14.152512| | 8| 13.130972 14.942170| -0.288305 -0.573343| 0.990656 0.978431| 12.845361 14.381194| | 9| 13.130972 14.942170| -0.288305 -0.573343| 0.990656 0.978431| 12.845361 14.381194| | 10| 14.689719 16.586942| -0.337985 -0.677358| 0.988871 0.969802| 14.355495 15.930038| | 11| 30.638049 33.235834| -0.558037 -0.468072| 0.815060 0.606123| 30.183215 32.952124| | 12| 30.766491 33.330455| -0.570870 -0.482397| 0.832368 0.639116| 30.291318 33.022147| | 13| 48.249251 50.167375| -0.746854 -0.898057| 0.944784 0.927305| 47.543635 49.334602| | 14| 49.492059 51.372916| -0.833114 -1.022679| 0.949103 0.933243| 48.701348 50.418509| | 15| 49.492059 51.372916| -0.833114 -1.022679| 0.949103 0.933243| 48.701348 50.418509| | 16| 49.863569 51.734399| -0.854717 -1.051301| 0.947442 0.931721| 49.053774 50.754880| | 17| 49.863569 51.734399| -0.854717 -1.051301| 0.947442 0.931721| 49.053774 50.754880| | 18| 51.968905 53.770356| -1.031514 -1.142911| 0.752002 0.742803| 51.193204 52.921399| | 19| 56.276732 57.496686| -0.562441 -0.655310| 0.945001 0.946182| 55.745225 56.876643| | 20| 56.276732 57.496686| -0.562441 -0.655310| 0.945001 0.946182| 55.745225 56.876643| | 21| 56.279269 57.498679| -0.557572 -0.657560| 0.955770 0.951008| 55.746358 56.873335| | 22| 56.279269 57.498679| -0.557572 -0.657560| 0.955770 0.951008| 55.746358 56.873335| | 23| 56.279437 57.498820| -0.556851 -0.656779| 0.955724 0.950955| 55.747241 56.874253| | 24| 56.279437 57.498820| -0.556851 -0.656779| 0.955724 0.950955| 55.747241 56.874253| | 25| 56.281818 57.500616| -0.553874 -0.647953| 0.946775 0.946396| 55.757423 56.887397| | 26| 56.281818 57.500616| -0.553874 -0.647953| 0.946775 0.946396| 55.757423 56.887397| | 27| 56.322244 57.544400| -0.593162 -0.661092| 0.849762 0.936314| 55.818197 56.925410| | 28| 56.498527 57.726140| -0.585663 -0.679276| 0.919222 0.935768| 55.960173 57.090496| | 29| 83.031791 85.094718| 0.629676 0.435534| 0.633475 0.665249| 83.430675 85.384457| | 30| 83.428941 85.485565| 0.538870 0.334636| 0.669069 0.681320| 83.789483 85.713559| | 31| 119.186406 120.522493| -0.571065 -0.605773| 0.839832 0.876607| 118.706808 119.991469| | 32| 120.383593 121.699182| -0.700377 -0.737207| 0.786260 0.859765| 119.832914 121.065357| | 33| 120.383593 121.699182| -0.700377 -0.737207| 0.786260 0.859765| 119.832914 121.065357| | 34| 120.761719 122.070925| -0.660358 -0.771343| 0.695861 0.838583| 120.302201 121.424090| | 35| 120.761719 122.070925| -0.660358 -0.771343| 0.695861 0.838583| 120.302201 121.424090| | 36| 122.963807 124.238235| -0.788365 -0.837806| 0.802544 0.885140| 122.331109 123.496660| | 37| 164.769014 165.632299| -0.761132 -0.799561| 0.959701 0.957822| 164.038554 164.866462| | 38| 164.769014 165.632299| -0.761132 -0.799561| 0.959701 0.957822| 164.038554 164.866462| | 39| 164.769054 165.632304| -0.761230 -0.799562| 0.959717 0.957823| 164.038488 164.866465| | 40| 164.769054 165.632304| -0.761230 -0.799562| 0.959717 0.957823| 164.038488 164.866465| | 41| 164.769195 165.632473| -0.761661 -0.800077| 0.960061 0.957939| 164.037955 164.866048| | 42| 164.769195 165.632473| -0.761661 -0.800077| 0.960061 0.957939| 164.037955 164.866048| | 43| 164.769202 165.632478| -0.761663 -0.800077| 0.960061 0.957939| 164.037958 164.866053| | 44| 164.769202 165.632478| -0.761663 -0.800077| 0.960061 0.957939| 164.037958 164.866053| | 45| 164.769423 165.632728| -0.761933 -0.800375| 0.960097 0.957976| 164.037893 164.865988| | 46| 164.769423 165.632728| -0.761933 -0.800375| 0.960097 0.957976| 164.037893 164.865988| | 47| 164.769427 165.632733| -0.761932 -0.800374| 0.960097 0.957976| 164.037898 164.865993| | 48| 164.769427 165.632733| -0.761932 -0.800374| 0.960097 0.957976| 164.037898 164.865993| | 49| 164.770735 165.634037| -0.760679 -0.799257| 0.959827 0.957732| 164.040615 164.868563| | 50| 164.772757 165.635937| -0.760915 -0.799440| 0.959740 0.957731| 164.042477 164.870289| | 51| 220.983965 222.186148| -2.223900 -2.318392| 0.865689 0.858639| 219.058758 220.195485| | 52| 220.983965 222.186148| -2.223900 -2.318392| 0.865689 0.858639| 219.058758 220.195485| | 53| 220.985149 222.187267| -2.231204 -2.325831| 0.866710 0.860041| 219.051343 220.186957| | 54| 220.985149 222.187267| -2.231204 -2.325831| 0.866710 0.860041| 219.051343 220.186957| | 55| 220.985225 222.187335| -2.231189 -2.325815| 0.866708 0.860039| 219.051436 220.187043| | 56| 220.985225 222.187335| -2.231189 -2.325815| 0.866708 0.860039| 219.051436 220.187043| | 57| 220.986033 222.188078| -2.224090 -2.318618| 0.865729 0.858730| 219.060573 220.197011| | 58| 220.986033 222.188078| -2.224090 -2.318618| 0.865729 0.858730| 219.060573 220.197011| | 59| 221.005690 222.207929| -2.220739 -2.322111| 0.847234 0.853969| 219.124204 220.224918| | 60| 221.051403 222.252851| -2.228379 -2.325032| 0.862911 0.855861| 219.128510 220.262948| | 61| 262.242180 263.929340| -2.748047 -2.895601| 0.880209 0.880584| 259.823325 261.379519| | 62| 262.423626 264.096364| -2.748991 -2.884049| 0.882755 0.881936| 259.996939 261.552819| | 63| 263.272312 264.452224| -1.640269 -1.706597| 0.931704 0.928080| 261.744066 262.868367| | 64| 263.868241 265.041495| -1.696918 -1.764611| 0.929443 0.926244| 262.291052 263.407035| | 65| 263.868241 265.041495| -1.696918 -1.764611| 0.929443 0.926244| 262.291052 263.407035| | 66| 264.054820 265.225996| -1.709945 -1.778070| 0.928647 0.925399| 262.466885 263.580572| | 67| 264.054820 265.225996| -1.709945 -1.778070| 0.928647 0.925399| 262.466885 263.580572| | 68| 265.182578 266.353208| -1.798940 -1.881133| 0.907613 0.907971| 263.549836 264.645193| | 69| 607.980330 608.307114| -0.903705 -0.907170| 0.969538 0.969304| 607.104153 607.427790| | 70| 612.883009 613.210916| -1.099091 -1.104192| 0.954643 0.954238| 611.833769 612.157254| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: 0.185566 eV UG0W0 HOMO-LUMO gap : 0.185566 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028092 au RPA@UG0W0 correlation energy: -0.028296 au GM@UG0W0 total energy : -1.053955 au GM@UG0W0 correlation energy: -0.054158 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.023856 | 0.649144 | | 2 | 0.024085 | 0.655388 | | 3 | 0.365826 | 9.954625 | | 4 | 0.365983 | 9.958897 | | 5 | 0.457004 | 12.435705 | | 6 | 0.457482 | 12.448720 | | 7 | 0.580628 | 15.799686 | | 8 | 0.582806 | 15.858947 | | 9 | 0.598380 | 16.282750 | | 10 | 0.598380 | 16.282750 | | 11 | 0.598642 | 16.289868 | | 12 | 0.598642 | 16.289868 | | 13 | 0.707128 | 19.241925 | | 14 | 0.707914 | 19.263331 | | 15 | 0.880374 | 23.956191 | | 16 | 0.880374 | 23.956191 | | 17 | 0.880684 | 23.964624 | | 18 | 0.880684 | 23.964624 | | 19 | 0.882096 | 24.003061 | | 20 | 0.884839 | 24.077692 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.649144 eV f = 0.0000 = 0.0032 ------------------------------------------------------------- 1A -> 2B = 0.628993 1A -> 4B = -0.260652 2A -> 1B = 0.658104 2A -> 3B = 0.306895 ------------------------------------------------------------- Excitation n. 2: 0.655388 eV f = 0.0000 = 1.9969 ------------------------------------------------------------- 1A -> 1B = -0.637457 1A -> 3B = -0.299670 2A -> 2B = -0.650603 2A -> 4B = 0.266931 ------------------------------------------------------------- Excitation n. 3: 9.954625 eV f = 0.0000 = 0.2908 ------------------------------------------------------------- 1A -> 2B = -0.625910 1A -> 4B = 0.134828 2A -> 1B = 0.740666 2A -> 3B = -0.184091 ------------------------------------------------------------- Excitation n. 4: 9.958897 eV f = 0.0000 = 0.2760 ------------------------------------------------------------- 1A -> 1B = -0.755108 1A -> 3B = 0.152875 2A -> 2B = 0.620568 2A -> 4B = -0.113379 ------------------------------------------------------------- Excitation n. 5: 12.435705 eV f = 0.0000 = 0.9516 ------------------------------------------------------------- 1A -> 1B = -0.137709 1A -> 3B = 0.643649 1A -> 5B = -0.115318 2A -> 2B = -0.429238 2A -> 4B = -0.591493 ------------------------------------------------------------- Excitation n. 6: 12.448720 eV f = 0.0000 = 0.9246 ------------------------------------------------------------- 1A -> 2B = 0.454069 1A -> 4B = 0.550889 2A -> 1B = 0.119409 2A -> 3B = -0.666446 2A -> 5B = 0.112265 ------------------------------------------------------------- Excitation n. 7: 15.799686 eV f = 0.0000 = 0.9205 ------------------------------------------------------------- 1A -> 4B = -0.420097 1A -> 10B = -0.483049 2A -> 3B = -0.390647 2A -> 5B = -0.653252 ------------------------------------------------------------- Excitation n. 8: 15.858947 eV f = 0.0000 = 0.9126 ------------------------------------------------------------- 1A -> 3B = -0.419825 1A -> 5B = -0.626934 2A -> 4B = -0.410312 2A -> 10B = -0.500192 ------------------------------------------------------------- Excitation n. 9: 16.282750 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.626040 1A -> 9B = 0.271018 2A -> 6B = -0.726805 ------------------------------------------------------------- Excitation n. 10: 16.282750 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.271018 1A -> 9B = 0.626040 2A -> 7B = -0.726805 ------------------------------------------------------------- Excitation n. 11: 16.289868 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.316924 1A -> 7B = -0.625795 2A -> 9B = 0.705148 ------------------------------------------------------------- Excitation n. 12: 16.289868 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.625795 1A -> 7B = 0.316924 2A -> 8B = -0.705148 ------------------------------------------------------------- Excitation n. 13: 19.241925 eV f = 0.0000 = 0.8787 ------------------------------------------------------------- 1A -> 3B = 0.523981 1A -> 5B = -0.474266 2A -> 4B = 0.617749 2A -> 10B = -0.339165 ------------------------------------------------------------- Excitation n. 14: 19.263331 eV f = 0.0000 = 0.8785 ------------------------------------------------------------- 1A -> 4B = 0.647057 1A -> 10B = -0.311922 2A -> 3B = 0.502665 2A -> 5B = -0.476855 ------------------------------------------------------------- Excitation n. 15: 23.956191 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.693913 1A -> 7B = -0.154343 2A -> 8B = -0.695665 2A -> 9B = 0.103222 ------------------------------------------------------------- Excitation n. 16: 23.956191 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.154343 1A -> 7B = -0.693913 2A -> 8B = -0.103222 2A -> 9B = -0.695665 ------------------------------------------------------------- Excitation n. 17: 23.964624 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.726269 2A -> 6B = -0.658299 2A -> 7B = 0.186573 ------------------------------------------------------------- Excitation n. 18: 23.964624 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = 0.726269 2A -> 6B = 0.186573 2A -> 7B = 0.658299 ------------------------------------------------------------- Excitation n. 19: 24.003061 eV f = 0.0000 = 0.9967 ------------------------------------------------------------- 1A -> 3B = 0.104468 1A -> 5B = 0.597704 2A -> 10B = -0.788701 ------------------------------------------------------------- Excitation n. 20: 24.077692 eV f = 0.0000 = 0.9961 ------------------------------------------------------------- 1A -> 10B = 0.809972 2A -> 3B = -0.108190 2A -> 5B = -0.568143 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 = -0.9997967065 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.521 seconds Total CPU time for QuAcK = 18.165 seconds