210 significant shell pairs computed in 0.000099 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.584252 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 5.3857194576 ------------------ Nuclear repulsion energy = 0.1856762143 ------------------ 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 = 1.063 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9892896877 | -0.6269480082 | 1.000000 | | 2 | -0.9977725837 | -0.6278199133 | 0.019039 | | 3 | -0.9987858267 | -0.6277382702 | 0.007686 | | 4 | -0.9989244563 | -0.6276860669 | 0.003061 | | 5 | -0.9989445087 | -0.6276659232 | 0.001212 | | 6 | -0.9989474806 | -0.6276583503 | 0.000479 | | 7 | -0.9989479271 | -0.6276554489 | 0.000189 | | 8 | -0.9989479948 | -0.6276543201 | 0.000075 | | 9 | -0.9989480052 | -0.6276538773 | 0.000030 | | 10 | -0.9989480068 | -0.6276537030 | 0.000012 | | 11 | -0.9989480071 | -0.6276536343 | 0.000005 | | 12 | -0.9989480071 | -0.6276536073 | 0.000002 | | 13 | -0.9989480071 | -0.6276535966 | 0.000001 | | 14 | -0.9989480071 | -0.6276535924 | 0.000000 | | 15 | -0.9989480071 | -0.6276535907 | 0.000000 | | 16 | -0.9989480071 | -0.6276535901 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3688790636 au One-electron a energy: -1.3688790636 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0067990205 au Kinetic a energy: 1.0067990205 au Kinetic b energy: 0.0000000000 au Potential energy: -2.3756780841 au Potential a energy: -2.3756780841 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1842548422 au Two-electron aa energy: 0.1842548422 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8119084323 au Hartree aa energy: 0.8119084323 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6276535901 au Exchange a energy: -0.6276535901 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1846242214 au Nuclear repulsion: 0.1856762143 au UHF energy: -0.9989480071 au ------------------------------------------------- UHF HOMO a energy: -13.175535 eV UHF LUMO a energy: 6.555211 eV UHF HOMOa-LUMOa gap: 19.730746 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.713494 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 -0.69892999 0.73280129 -0.02602873 -0.08399422 -0.14999907 2 0.00411108 -0.00281727 -0.17035743 -0.17983783 -0.07145065 3 0.00487269 -0.00380176 1.82526199 1.92435917 0.45964614 4 0.01074962 0.00737685 -1.28273390 -1.67151040 -0.18673718 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00039697 0.00003680 0.02657150 0.02200278 0.47158755 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00069654 -0.00099294 -0.10251037 -0.07133982 -1.70622956 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -0.00241581 -0.00215547 0.04273505 0.05291733 0.98309820 14 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59 0.00171254 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 -0.05341269 0.14228477 3.26092367 3.31189361 61 -3.55690429 0.00000000 0.00000000 0.00000000 0.00000000 62 -0.32013929 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -1.61587115 -1.69690637 -0.00300129 -0.01584071 64 -1.59069596 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -1.59329888 0.00000000 0.00000000 0.00000000 0.00000000 67 -0.71585321 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -1.61587115 -1.69690637 -0.00300129 -0.01584071 69 -0.32066314 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -3.59604800 -3.81795375 -0.02880498 -0.01211208 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.51617738 2 -0.48419199 3 0.24089955 4 0.25996831 5 0.39413601 6 0.45401036 7 0.45401036 8 0.50314069 9 0.50314069 10 0.65499503 11 1.08400931 12 1.16221371 13 1.79587230 14 1.79587230 15 1.79669491 16 1.85386970 17 1.85386970 18 1.88177957 19 2.06328864 20 2.06328864 21 2.06795929 22 2.06795929 23 2.06837930 24 2.06895653 25 2.06895653 26 2.08053061 27 2.08053061 28 2.25910022 29 3.03418349 30 3.09949449 31 4.41025330 32 4.41025330 33 4.45732804 34 4.45732804 35 4.48189628 36 4.53834882 37 6.05565265 38 6.05565265 39 6.05566021 40 6.05566021 41 6.05572422 42 6.05572422 43 6.05574231 44 6.05574231 45 6.05574243 46 6.05574243 47 6.05582842 48 6.05582842 49 6.05836474 50 6.06252585 51 8.10856253 52 8.11752498 53 8.11752498 54 8.12160542 55 8.12160542 56 8.12217988 57 8.12217988 58 8.12729311 59 8.12729311 60 8.17908723 61 9.62484037 62 9.66767359 63 9.69194632 64 9.69194632 65 9.71316861 66 9.71316861 67 9.73799561 68 9.74634607 69 22.33429994 70 22.61970411 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.02622043 2 0.07722646 3 0.35840303 4 0.36190476 5 0.46468899 6 0.51953377 7 0.51953377 8 0.57072788 9 0.57072788 10 0.72290887 11 1.18103155 12 1.25769945 13 1.86610937 14 1.86610937 15 1.86771036 16 1.92166850 17 1.92166850 18 1.94060557 19 2.10856075 20 2.10856075 21 2.11290463 22 2.11290463 23 2.11387603 24 2.11387603 25 2.11587419 26 2.12558494 27 2.12558494 28 2.30786844 29 3.11131349 30 3.17380629 31 4.45907915 32 4.45907915 33 4.50528717 34 4.50528717 35 4.52995234 36 4.58464077 37 6.08747997 38 6.08747997 39 6.08748326 40 6.08748326 41 6.08756381 42 6.08756381 43 6.08757259 44 6.08757259 45 6.08757270 46 6.08757270 47 6.08764051 48 6.08764051 49 6.09021220 50 6.09429014 51 8.15309519 52 8.16192769 53 8.16192769 54 8.16595485 55 8.16595485 56 8.16652092 57 8.16652092 58 8.17158248 59 8.17158248 60 8.22304511 61 9.68715100 62 9.72930813 63 9.73530789 64 9.73530789 65 9.75628548 66 9.75628548 67 9.78096202 68 9.78927715 69 22.34639465 70 22.63190139 Total CPU time for UHF = 1.290 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.998 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 | 0.743840 | 20.240928 | | 2 | 0.751926 | 20.460961 | | 3 | 0.797234 | 21.693854 | | 4 | 0.804649 | 21.895609 | | 5 | 0.902923 | 24.569794 | | 6 | 0.944549 | 25.702484 | | 7 | 0.957486 | 26.054517 | | 8 | 0.957486 | 26.054517 | | 9 | 0.977919 | 26.610529 | | 10 | 0.977919 | 26.610529 | | 11 | 1.048753 | 28.538013 | | 12 | 1.048753 | 28.538013 | | 13 | 1.058439 | 28.801585 | | 14 | 1.058439 | 28.801585 | | 15 | 1.179382 | 32.092625 | | 16 | 1.203198 | 32.740684 | | 17 | 1.596850 | 43.452514 | | 18 | 1.616739 | 43.993712 | | 19 | 1.708020 | 46.477582 | | 20 | 1.727918 | 47.019035 | ------------------------------------------------------------- *** 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| -14.045902 0.713494| 0.046100 -0.754883| 0.963892 0.982521| -14.001467 -0.028194| | 2| -13.175535 2.101439| 0.010338 -0.831455| 0.964233 0.980519| -13.165567 1.286182| | 3| 6.555211 9.752643| -0.171545 -0.974049| 0.993481 0.970108| 6.384783 8.807710| | 4| 7.074098 9.847930| -0.135801 -0.962837| 0.994903 0.970185| 6.938989 8.913801| | 5| 10.724987 12.644831| -0.294505 -0.615223| 0.990028 0.977489| 10.433419 12.043458| | 6| 12.354251 14.137234| -0.284621 -0.558855| 0.990711 0.979543| 12.072274 13.589812| | 7| 12.354251 14.137234| -0.284621 -0.558855| 0.990711 0.979543| 12.072274 13.589812| | 8| 13.691155 15.530297| -0.315620 -0.612968| 0.989729 0.976374| 13.378778 14.931810| | 9| 13.691155 15.530297| -0.315620 -0.612968| 0.989729 0.976374| 13.378778 14.931810| | 10| 17.823323 19.671352| -0.422633 -0.792680| 0.985244 0.952059| 17.406926 18.916674| | 11| 29.497396 32.137505| 0.132865 2.356655| 0.420628 0.122392| 29.553283 32.425942| | 12| 31.625446 34.223745| -0.638836 -0.968490| 0.833380 0.381306| 31.093053 33.854454| | 13| 48.868175 50.779422| -0.794358 -0.974781| 0.941728 0.926550| 48.120105 49.876239| | 14| 48.868175 50.779422| -0.794358 -0.974781| 0.941728 0.926550| 48.120105 49.876239| | 15| 48.890559 50.822988| -0.791559 -0.899819| 0.879393 0.858605| 48.194467 50.050399| | 16| 50.446364 52.291263| -0.910701 -1.113195| 0.941315 0.926231| 49.589107 51.260187| | 17| 50.446364 52.291263| -0.910701 -1.113195| 0.941315 0.926231| 49.589107 51.260187| | 18| 51.205830 52.806567| -0.502566 -0.575510| 0.670602 0.690801| 50.868808 52.409004| | 19| 56.144944 57.376861| -0.590204 -0.646616| 0.814086 0.916787| 55.664467 56.784052| | 20| 56.144944 57.376861| -0.590204 -0.646616| 0.814086 0.916787| 55.664467 56.784052| | 21| 56.272038 57.495063| -0.569630 -0.669921| 0.955192 0.950393| 55.727932 56.858375| | 22| 56.272038 57.495063| -0.569630 -0.669921| 0.955192 0.950393| 55.727932 56.858375| | 23| 56.283468 57.521497| -0.566293 -0.664309| 0.782630 0.949817| 55.840270 56.890525| | 24| 56.299175 57.521497| -0.564517 -0.664309| 0.954679 0.949817| 55.760242 56.890525| | 25| 56.299175 57.575869| -0.564517 -0.805942| 0.954679 0.594198| 55.760242 57.096980| | 26| 56.614122 57.840112| -0.524598 -0.610285| 0.927507 0.873089| 56.127553 57.307279| | 27| 56.614122 57.840112| -0.524598 -0.610285| 0.927507 0.873089| 56.127553 57.307279| | 28| 61.473248 62.800299| -1.081307 -1.320136| 0.810353 0.736634| 60.597008 61.827842| | 29| 82.564338 84.663152| 0.578232 0.189845| 0.427501 0.400600| 82.811533 84.739204| | 30| 84.341541 86.363668| 0.290030 0.019364| 0.600785 0.613812| 84.515786 86.375554| | 31| 120.009105 121.337724| -0.681055 -0.714756| 0.688286 0.881206| 119.540344 120.707877| | 32| 120.009105 121.337724| -0.681055 -0.714756| 0.688286 0.881206| 119.540344 120.707877| | 33| 121.290074 122.595108| -0.735875 -0.782553| 0.801179 0.811375| 120.700507 121.960164| | 34| 121.290074 122.595108| -0.735875 -0.782553| 0.801179 0.811375| 120.700507 121.960164| | 35| 121.958610 123.266282| -0.491917 -0.560335| 0.796559 0.799667| 121.566768 122.818201| | 36| 123.494762 124.754430| -0.638261 -0.684749| 0.918491 0.901956| 122.908525 124.136816| | 37| 164.782702 165.648767| -0.768089 -0.806662| 0.959828 0.957682| 164.045468 164.876242| | 38| 164.782702 165.648767| -0.768089 -0.806662| 0.959828 0.957682| 164.045468 164.876242| | 39| 164.782908 165.648857| -0.768233 -0.806793| 0.959829 0.957684| 164.045535 164.876204| | 40| 164.782908 165.648857| -0.768233 -0.806793| 0.959829 0.957684| 164.045535 164.876204| | 41| 164.784649 165.651049| -0.762360 -0.801391| 0.949544 0.954392| 164.060755 164.886207| | 42| 164.784649 165.651049| -0.762360 -0.801391| 0.949544 0.954392| 164.060755 164.886207| | 43| 164.785142 165.651288| -0.769456 -0.808165| 0.960024 0.957884| 164.046446 164.877160| | 44| 164.785142 165.651288| -0.769456 -0.808165| 0.960024 0.957884| 164.046446 164.877160| | 45| 164.785145 165.651291| -0.769454 -0.808162| 0.960023 0.957884| 164.046451 164.877165| | 46| 164.785145 165.651291| -0.769454 -0.808162| 0.960023 0.957884| 164.046451 164.877165| | 47| 164.787485 165.653136| -0.762923 -0.801195| 0.958877 0.955921| 164.055935 164.887257| | 48| 164.787485 165.653136| -0.762923 -0.801195| 0.958877 0.955921| 164.055935 164.887257| | 49| 164.856502 165.723115| -0.757277 -0.794106| 0.957360 0.955632| 164.131515 164.964242| | 50| 164.969731 165.834081| -0.769806 -0.803771| 0.945505 0.952386| 164.241876 165.068582| | 51| 220.645225 221.857021| -2.068463 -2.175055| 0.843236 0.839905| 218.901022 220.030180| | 52| 220.889106 222.097365| -2.169440 -2.263947| 0.860073 0.851104| 219.023228 220.170512| | 53| 220.889106 222.097365| -2.169440 -2.263947| 0.860073 0.851104| 219.023228 220.170512| | 54| 221.000140 222.206950| -2.224034 -2.319349| 0.866852 0.860047| 219.072231 220.212202| | 55| 221.000140 222.206950| -2.224034 -2.319349| 0.866852 0.860047| 219.072231 220.212202| | 56| 221.015772 222.222353| -2.226059 -2.321455| 0.866583 0.859760| 219.086708 220.226459| | 57| 221.015772 222.222353| -2.226059 -2.321455| 0.866583 0.859760| 219.086708 220.226459| | 58| 221.154910 222.360085| -2.200132 -2.294825| 0.864641 0.856683| 219.252587 220.394149| | 59| 221.154910 222.360085| -2.200132 -2.294825| 0.864641 0.856683| 219.252587 220.394149| | 60| 222.564300 223.760455| -2.305750 -2.445885| 0.792234 0.745005| 220.737606 221.938259| | 61| 261.905247 263.600805| -2.319119 -2.709859| 0.330149 0.722158| 261.139592 261.643858| | 62| 263.070798 264.747959| -2.832776 -3.012497| 0.839946 0.779768| 260.691419 262.398911| | 63| 263.731293 264.911221| -1.687639 -1.750677| 0.921639 0.916273| 262.175899 263.307123| | 64| 263.731293 264.911221| -1.687639 -1.750677| 0.921639 0.916273| 262.175899 263.307123| | 65| 264.308781 265.482050| -1.741340 -1.813479| 0.884243 0.841094| 262.769013 263.956744| | 66| 264.308781 265.482050| -1.741340 -1.813479| 0.884243 0.841094| 262.769013 263.956744| | 67| 264.984358 266.153533| -1.703444 -1.777586| 0.858046 0.870967| 263.522724 264.605314| | 68| 265.211585 266.379799| -1.698479 -1.785394| 0.882790 0.852853| 263.712185 264.857121| | 69| 607.747257 608.076371| -0.881790 -0.885063| 0.971137 0.970917| 606.890918 607.217049| | 70| 615.513500 615.845405| -1.209192 -1.215526| 0.944606 0.943974| 614.371290 614.697981| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.028194 eV UG0W0 HOMO-LUMO gap : -0.028194 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.027355 au RPA@UG0W0 correlation energy: -0.028407 au GM@UG0W0 total energy : -1.053328 au GM@UG0W0 correlation energy: -0.054380 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.021327 | 0.580327 | | 2 | 0.024115 | 0.656211 | | 3 | 0.334582 | 9.104444 | | 4 | 0.337994 | 9.197285 | | 5 | 0.457689 | 12.454350 | | 6 | 0.459897 | 12.514427 | | 7 | 0.580329 | 15.791553 | | 8 | 0.592917 | 16.134099 | | 9 | 0.592917 | 16.134099 | | 10 | 0.598210 | 16.278124 | | 11 | 0.598210 | 16.278124 | | 12 | 0.599909 | 16.324342 | | 13 | 0.662293 | 18.021903 | | 14 | 0.663326 | 18.050028 | | 15 | 0.845376 | 23.003854 | | 16 | 0.845376 | 23.003854 | | 17 | 0.851637 | 23.174215 | | 18 | 0.851637 | 23.174215 | | 19 | 0.910200 | 24.767790 | | 20 | 0.934196 | 25.420772 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.580327 eV f = 0.0000 = 0.0039 ------------------------------------------------------------- 1A -> 2B = 0.570664 1A -> 4B = -0.261855 2A -> 1B = -0.716863 2A -> 3B = 0.287315 ------------------------------------------------------------- Excitation n. 2: 0.656211 eV f = 0.0000 = 1.9967 ------------------------------------------------------------- 1A -> 1B = 0.653011 1A -> 3B = -0.271992 2A -> 2B = -0.640392 2A -> 4B = 0.283437 ------------------------------------------------------------- Excitation n. 3: 9.104444 eV f = 0.0000 = 0.2156 ------------------------------------------------------------- 1A -> 1B = -0.721908 1A -> 5B = -0.154763 2A -> 2B = -0.665569 ------------------------------------------------------------- Excitation n. 4: 9.197285 eV f = 0.0000 = 0.2394 ------------------------------------------------------------- 1A -> 2B = -0.692461 1A -> 4B = 0.157213 2A -> 1B = -0.673372 2A -> 3B = -0.123313 2A -> 5B = -0.157176 ------------------------------------------------------------- Excitation n. 5: 12.454350 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 1B = 0.214303 1A -> 3B = 0.598465 2A -> 2B = -0.345945 2A -> 4B = -0.672604 ------------------------------------------------------------- Excitation n. 6: 12.514427 eV f = 0.0000 = 0.9679 ------------------------------------------------------------- 1A -> 2B = 0.400723 1A -> 4B = 0.554504 2A -> 1B = -0.169812 2A -> 3B = -0.691073 ------------------------------------------------------------- Excitation n. 7: 15.791553 eV f = 0.0000 = 0.9181 ------------------------------------------------------------- 1A -> 2B = -0.158928 1A -> 4B = 0.178075 1A -> 10B = 0.329812 2A -> 3B = 0.188177 2A -> 5B = 0.890163 ------------------------------------------------------------- Excitation n. 8: 16.134099 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.325218 1A -> 9B = 0.491929 2A -> 6B = -0.458925 2A -> 7B = 0.660584 ------------------------------------------------------------- Excitation n. 9: 16.134099 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.491929 1A -> 9B = -0.325218 2A -> 6B = -0.660584 2A -> 7B = -0.458925 ------------------------------------------------------------- Excitation n. 10: 16.278124 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.524499 1A -> 7B = -0.503772 2A -> 8B = -0.502933 2A -> 9B = -0.461265 ------------------------------------------------------------- Excitation n. 11: 16.278124 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.503772 1A -> 7B = 0.524499 2A -> 8B = -0.461265 2A -> 9B = 0.502933 ------------------------------------------------------------- Excitation n. 12: 16.324342 eV f = 0.0000 = 0.9106 ------------------------------------------------------------- 1A -> 3B = -0.249599 1A -> 5B = -0.857408 2A -> 2B = 0.150019 2A -> 4B = -0.179950 2A -> 10B = -0.374891 ------------------------------------------------------------- Excitation n. 13: 18.021903 eV f = 0.0000 = 0.8952 ------------------------------------------------------------- 1A -> 3B = -0.701207 1A -> 5B = 0.292331 2A -> 4B = -0.640686 ------------------------------------------------------------- Excitation n. 14: 18.050028 eV f = 0.0000 = 0.8902 ------------------------------------------------------------- 1A -> 4B = -0.741905 2A -> 3B = -0.613806 2A -> 5B = 0.249363 ------------------------------------------------------------- Excitation n. 15: 23.003854 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 7B = 0.678614 2A -> 9B = -0.724024 ------------------------------------------------------------- Excitation n. 16: 23.003854 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.678614 2A -> 8B = 0.724024 ------------------------------------------------------------- Excitation n. 17: 23.174215 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.596859 1A -> 9B = -0.540744 2A -> 6B = 0.429662 2A -> 7B = 0.407673 ------------------------------------------------------------- Excitation n. 18: 23.174215 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.540744 1A -> 9B = 0.596859 2A -> 6B = 0.407673 2A -> 7B = -0.429662 ------------------------------------------------------------- Excitation n. 19: 24.767790 eV f = 0.0000 = 0.9943 ------------------------------------------------------------- 1A -> 5B = 0.383121 2A -> 10B = -0.917149 ------------------------------------------------------------- Excitation n. 20: 25.420772 eV f = 0.0000 = 0.9944 ------------------------------------------------------------- 1A -> 10B = 0.936543 2A -> 5B = -0.330318 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 = -0.9989480071 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.536 seconds Total CPU time for QuAcK = 17.889 seconds