207 significant shell pairs computed in 0.000101 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.948429 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 6.8975003579 ------------------ Nuclear repulsion energy = 0.1449800577 ------------------ 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 = 0.827 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9931991661 | -0.6220220022 | 1.000000 | | 2 | -0.9991026716 | -0.6248201246 | 0.011600 | | 3 | -0.9997145396 | -0.6251877529 | 0.004724 | | 4 | -0.9997965184 | -0.6252939920 | 0.001892 | | 5 | -0.9998085570 | -0.6253342526 | 0.000751 | | 6 | -0.9998103759 | -0.6253502686 | 0.000297 | | 7 | -0.9998106533 | -0.6253566677 | 0.000117 | | 8 | -0.9998106958 | -0.6253592185 | 0.000046 | | 9 | -0.9998107023 | -0.6253602328 | 0.000018 | | 10 | -0.9998107033 | -0.6253606353 | 0.000007 | | 11 | -0.9998107034 | -0.6253607949 | 0.000003 | | 12 | -0.9998107035 | -0.6253608581 | 0.000001 | | 13 | -0.9998107035 | -0.6253608831 | 0.000000 | | 14 | -0.9998107035 | -0.6253608930 | 0.000000 | | 15 | -0.9998107035 | -0.6253608969 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.2896374331 au One-electron a energy: -1.2896374331 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0007179625 au Kinetic a energy: 1.0007179625 au Kinetic b energy: 0.0000000000 au Potential energy: -2.2903553956 au Potential a energy: -2.2903553956 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1448466719 au Two-electron aa energy: 0.1448466719 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7702075688 au Hartree aa energy: 0.7702075688 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6253608969 au Exchange a energy: -0.6253608969 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1447907612 au Nuclear repulsion: 0.1449800577 au UHF energy: -0.9998107035 au ------------------------------------------------- UHF HOMO a energy: -13.480931 eV UHF LUMO a energy: 6.019437 eV UHF HOMOa-LUMOa gap: 19.500368 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.877787 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 0.70874566 0.72122842 0.00174473 -0.09130370 0.00925838 2 -0.00346769 -0.00350377 -0.14633328 -0.18956934 -0.01693562 3 -0.00644350 -0.00446772 1.64455415 1.96757238 0.28618889 4 -0.00313947 -0.00064066 -1.26392973 -1.54526891 -0.26261759 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00010926 -0.00013393 -0.05758579 0.07634737 0.55362103 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00018651 0.00027007 0.20714859 -0.27456164 -2.00064303 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00053959 -0.00063727 -0.11301314 0.15592180 1.07049154 14 0.00051065 0.00050927 -0.01569039 -0.01742571 -0.00252743 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00051065 0.00050927 -0.01569039 -0.01742571 -0.00252743 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00052895 0.00049119 -0.01515363 -0.01799250 -0.00362874 20 0.00077770 0.00058176 -0.17313234 -0.20925128 -0.02941157 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00077770 0.00058176 -0.17313234 -0.20925128 -0.02941157 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00078185 0.00057282 -0.17632621 -0.20559814 -0.02504680 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 0.00005894 -0.00007386 -0.03748277 0.04957930 0.36160558 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 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0.00000000 0.00000000 -1.02937833 0.03715770 0.08663688 43 6.23787409 -1.45713800 0.00000000 0.00000000 0.00000000 44 1.45713800 6.23787409 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 6.56862549 -0.13615698 -0.32163482 46 -0.46307224 0.10817149 0.00000000 0.00000000 0.00000000 47 -0.10817149 -0.46307224 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -0.52016832 0.04696112 0.08218102 49 0.00000000 0.00000000 -0.08465639 3.50343513 -3.51926109 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.00045885 0.00010719 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 -0.08465639 3.50343513 -3.51926109 53 -0.00010719 -0.00045885 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 -0.09768849 3.51114568 -3.50900773 55 0.00000000 0.00000000 0.14178912 3.27169234 -3.28426119 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00036674 -0.00008567 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.14178912 3.27169234 -3.28426119 59 0.00008567 0.00036674 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.15299486 3.25752050 -3.30261152 61 -3.49713970 0.81691536 0.00000000 0.00000000 0.00000000 62 -0.36533565 -1.56396842 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.63142314 0.02434381 0.06176376 64 -1.56396842 0.36533565 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -1.56402619 0.36534915 0.00000000 0.00000000 0.00000000 67 -0.81691536 -3.49713970 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.63142314 0.02434381 0.06176376 69 -0.36534915 -1.56402619 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -3.64983829 0.05668719 0.14101857 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.50452900 2 -0.49541509 3 0.22121024 4 0.26367939 5 0.45244181 6 0.47475871 7 0.47475871 8 0.48197943 9 0.48197943 10 0.53409840 11 1.12539660 12 1.13072332 13 1.77802874 14 1.81970463 15 1.81970463 16 1.83152402 17 1.83152402 18 1.90277201 19 2.06814697 20 2.06814697 21 2.06821820 22 2.06821820 23 2.06822243 24 2.06822243 25 2.06828295 26 2.06828295 27 2.06969503 28 2.07458170 29 3.05335465 30 3.06399767 31 4.38377474 32 4.42490035 33 4.42490035 34 4.43696798 35 4.43696798 36 4.51090623 37 6.05513652 38 6.05513652 39 6.05513776 40 6.05513776 41 6.05514216 42 6.05514216 43 6.05514237 44 6.05514237 45 6.05514920 46 6.05514920 47 6.05514936 48 6.05514936 49 6.05519573 50 6.05525711 51 8.12100226 52 8.12100226 53 8.12103383 54 8.12103383 55 8.12103574 56 8.12103574 57 8.12105497 58 8.12105497 59 8.12178282 60 8.12309693 61 9.63793068 62 9.64224533 63 9.67706209 64 9.69740184 65 9.69740184 66 9.70335275 67 9.70335275 68 9.74192731 69 22.35951640 70 22.50456125 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.03225809 2 0.06273681 3 0.34488370 4 0.36311081 5 0.51813258 6 0.54093130 7 0.54093130 8 0.54850495 9 0.54850495 10 0.60375097 11 1.22072102 12 1.22514458 13 1.84832692 14 1.88879235 15 1.88879235 16 1.90029547 17 1.90029547 18 1.96932167 19 2.11297356 20 2.11297356 21 2.11302786 22 2.11302786 23 2.11303132 24 2.11303132 25 2.11307319 26 2.11307319 27 2.11459174 28 2.11958076 29 3.12910018 30 3.13961615 31 4.43280206 32 4.47322817 33 4.47322817 34 4.48509147 35 4.48509147 36 4.55785991 37 6.08685943 38 6.08685943 39 6.08685960 40 6.08685960 41 6.08686487 42 6.08686487 43 6.08686504 44 6.08686504 45 6.08687278 46 6.08687278 47 6.08687295 48 6.08687295 49 6.08691914 50 6.08697674 51 8.16517768 52 8.16517768 53 8.16520727 54 8.16520727 55 8.16520894 56 8.16520894 57 8.16522614 58 8.16522614 59 8.16595965 60 8.16724967 61 9.69973505 62 9.70360241 63 9.72057786 64 9.74050956 65 9.74050956 66 9.74639405 67 9.74639405 68 9.78510973 69 22.37152654 70 22.51660571 Total CPU time for UHF = 1.287 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.479 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 | 0.734414 | 19.984417 | | 2 | 0.740513 | 20.150390 | | 3 | 0.791170 | 21.528833 | | 4 | 0.796896 | 21.684648 | | 5 | 0.969015 | 26.368253 | | 6 | 0.977284 | 26.593263 | | 7 | 0.977284 | 26.593263 | | 8 | 0.978349 | 26.622224 | | 9 | 0.978349 | 26.622224 | | 10 | 0.979671 | 26.658207 | | 11 | 1.040487 | 28.313099 | | 12 | 1.040487 | 28.313099 | | 13 | 1.044467 | 28.421399 | | 14 | 1.044467 | 28.421399 | | 15 | 1.075911 | 29.277042 | | 16 | 1.077168 | 29.311231 | | 17 | 1.627926 | 44.298119 | | 18 | 1.628354 | 44.309760 | | 19 | 1.704858 | 46.391552 | | 20 | 1.705327 | 46.404303 | ------------------------------------------------------------- *** 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| -13.728933 0.877787| 0.016979 -0.692111| 0.964702 0.984093| -13.712554 0.196686| | 2| -13.480931 1.707156| 0.008721 -0.820619| 0.964395 0.980939| -13.472521 0.902178| | 3| 6.019437 9.384763| -0.154387 -1.056236| 0.994019 0.967888| 5.865973 8.362445| | 4| 7.175082 9.880749| -0.135869 -0.904135| 0.994925 0.971731| 7.039902 9.002173| | 5| 12.311569 14.099106| -0.266769 -0.556223| 0.991229 0.978594| 12.047139 13.554789| | 6| 12.918843 14.719491| -0.281364 -0.562475| 0.990887 0.978974| 12.640042 14.168842| | 7| 12.918843 14.719491| -0.281364 -0.562475| 0.990887 0.978974| 12.640042 14.168842| | 8| 13.115328 14.925580| -0.287320 -0.571988| 0.990690 0.978494| 12.830683 14.365893| | 9| 13.115328 14.925580| -0.287320 -0.571988| 0.990690 0.978494| 12.830683 14.365893| | 10| 14.533558 16.428901| -0.333082 -0.670404| 0.989056 0.970508| 14.204121 15.778268| | 11| 30.623601 33.217511| -0.553050 -0.458444| 0.815516 0.610571| 30.172580 32.937599| | 12| 30.768549 33.337882| -0.571979 -0.492763| 0.834101 0.644687| 30.291461 33.020204| | 13| 48.382627 50.295537| -0.759274 -0.914163| 0.945138 0.928241| 47.665009 49.446973| | 14| 49.516685 51.396658| -0.834691 -1.024668| 0.949077 0.933232| 48.724499 50.440405| | 15| 49.516685 51.396658| -0.834691 -1.024668| 0.949077 0.933232| 48.724499 50.440405| | 16| 49.838307 51.709674| -0.853079 -1.049126| 0.947580 0.931846| 49.029946 50.732050| | 17| 49.838307 51.709674| -0.853079 -1.049126| 0.947580 0.931846| 49.029946 50.732050| | 18| 51.777064 53.587972| -0.991522 -1.121938| 0.812333 0.615308| 50.971618 52.897634| | 19| 56.277146 57.496939| -0.565027 -0.657119| 0.943671 0.945792| 55.743946 56.875441| | 20| 56.277146 57.496939| -0.565027 -0.657119| 0.943671 0.945792| 55.743946 56.875441| | 21| 56.279084 57.498417| -0.557048 -0.657023| 0.955785 0.951023| 55.746666 56.873573| | 22| 56.279084 57.498417| -0.557048 -0.657023| 0.955785 0.951023| 55.746666 56.873573| | 23| 56.279199 57.498511| -0.556447 -0.656372| 0.955747 0.950979| 55.747377 56.874314| | 24| 56.279199 57.498511| -0.556447 -0.656372| 0.955747 0.950979| 55.747377 56.874314| | 25| 56.280846 57.499650| -0.557301 -0.650632| 0.945328 0.946021| 55.754013 56.884138| | 26| 56.280846 57.499650| -0.557301 -0.650632| 0.945328 0.946021| 55.754013 56.884138| | 27| 56.319270 57.540972| -0.588677 -0.661133| 0.880677 0.937616| 55.800836 56.921084| | 28| 56.452243 57.676730| -0.584946 -0.669069| 0.885405 0.938195| 55.934329 57.049013| | 29| 83.086012 85.147153| 0.557447 0.381573| 0.670600 0.686968| 83.459836 85.409281| | 30| 83.375623 85.433307| 0.518674 0.328207| 0.682397 0.690073| 83.729565 85.659794| | 31| 119.288587 120.622688| -0.585625 -0.611517| 0.852042 0.867085| 118.789609 120.092451| | 32| 120.407672 121.722738| -0.704240 -0.722522| 0.780251 0.848655| 119.858187 121.109566| | 33| 120.407672 121.722738| -0.704240 -0.722522| 0.780251 0.848655| 119.858187 121.109566| | 34| 120.736048 122.045555| -0.654355 -0.766680| 0.672016 0.843329| 120.296312 121.398992| | 35| 120.736048 122.045555| -0.654355 -0.766680| 0.672016 0.843329| 120.296312 121.398992| | 36| 122.748011 124.025685| -0.777776 -0.827632| 0.798112 0.868501| 122.127258 123.306886| | 37| 164.768657 165.631881| -0.760821 -0.799235| 0.959740 0.957839| 164.038467 164.866343| | 38| 164.768657 165.631881| -0.760821 -0.799235| 0.959740 0.957839| 164.038467 164.866343| | 39| 164.768691 165.631886| -0.760906 -0.799235| 0.959754 0.957839| 164.038408 164.866347| | 40| 164.768691 165.631886| -0.760906 -0.799235| 0.959754 0.957839| 164.038408 164.866347| | 41| 164.768811 165.632030| -0.761303 -0.799716| 0.960072 0.957950| 164.037905 164.865942| | 42| 164.768811 165.632030| -0.761303 -0.799716| 0.960072 0.957950| 164.037905 164.865942| | 43| 164.768816 165.632034| -0.761305 -0.799716| 0.960072 0.957950| 164.037909 164.865947| | 44| 164.768816 165.632034| -0.761305 -0.799716| 0.960072 0.957950| 164.037909 164.865947| | 45| 164.769002 165.632245| -0.761557 -0.799993| 0.960104 0.957983| 164.037828 164.865865| | 46| 164.769002 165.632245| -0.761557 -0.799993| 0.960104 0.957983| 164.037828 164.865865| | 47| 164.769007 165.632249| -0.761557 -0.799993| 0.960104 0.957983| 164.037833 164.865870| | 48| 164.769007 165.632249| -0.761557 -0.799993| 0.960104 0.957983| 164.037833 164.865870| | 49| 164.770268 165.633506| -0.760372 -0.798945| 0.959799 0.957764| 164.040464 164.868306| | 50| 164.771939 165.635074| -0.760552 -0.799090| 0.959760 0.957774| 164.041991 164.869726| | 51| 220.983727 222.185802| -2.222849 -2.317111| 0.866160 0.859166| 219.058383 220.195019| | 52| 220.983727 222.185802| -2.222849 -2.317111| 0.866160 0.859166| 219.058383 220.195019| | 53| 220.984586 222.186607| -2.230008 -2.324491| 0.867015 0.860395| 219.051136 220.186626| | 54| 220.984586 222.186607| -2.230008 -2.324491| 0.867015 0.860395| 219.051136 220.186626| | 55| 220.984639 222.186652| -2.229993 -2.324475| 0.867014 0.860394| 219.051203 220.186687| | 56| 220.984639 222.186652| -2.229993 -2.324475| 0.867014 0.860394| 219.051203 220.186687| | 57| 220.985162 222.187120| -2.222948 -2.317230| 0.866192 0.859234| 219.059663 220.196077| | 58| 220.985162 222.187120| -2.222948 -2.317230| 0.866192 0.859234| 219.059663 220.196077| | 59| 221.004967 222.207080| -2.222199 -2.321751| 0.858286 0.852425| 219.097686 220.227962| | 60| 221.040726 222.242183| -2.226174 -2.324368| 0.863495 0.849622| 219.118436 220.267349| | 61| 262.261452 263.943235| -2.748225 -2.875322| 0.885302 0.884303| 259.828443 261.400579| | 62| 262.378860 264.048471| -2.741753 -2.871356| 0.885861 0.884129| 259.950048 261.509821| | 63| 263.326272 264.510396| -1.653918 -1.738854| 0.931071 0.926853| 261.786358 262.898733| | 64| 263.879745 265.052766| -1.697637 -1.765354| 0.929330 0.926130| 262.302079 263.417818| | 65| 263.879745 265.052766| -1.697637 -1.765354| 0.929330 0.926130| 262.302079 263.417818| | 66| 264.041677 265.212891| -1.708951 -1.777041| 0.928603 0.925363| 262.454740 263.568482| | 67| 264.041677 265.212891| -1.708951 -1.777041| 0.928603 0.925363| 262.454740 263.568482| | 68| 265.091345 266.266398| -1.801161 -1.887557| 0.911355 0.910366| 263.449849 264.548029| | 69| 608.433432 608.760244| -0.916671 -0.920231| 0.968756 0.968516| 607.545401 607.868986| | 70| 612.380303 612.708050| -1.071487 -1.076323| 0.957165 0.956798| 611.354713 611.678226| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: 0.196686 eV UG0W0 HOMO-LUMO gap : 0.196686 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028104 au RPA@UG0W0 correlation energy: -0.028293 au GM@UG0W0 total energy : -1.053963 au GM@UG0W0 correlation energy: -0.054153 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.023922 | 0.650961 | | 2 | 0.024113 | 0.656139 | | 3 | 0.367721 | 10.006191 | | 4 | 0.367916 | 10.011508 | | 5 | 0.456615 | 12.425139 | | 6 | 0.457015 | 12.436014 | | 7 | 0.581332 | 15.818859 | | 8 | 0.583166 | 15.868754 | | 9 | 0.598438 | 16.284319 | | 10 | 0.598438 | 16.284319 | | 11 | 0.598645 | 16.289971 | | 12 | 0.598645 | 16.289971 | | 13 | 0.707845 | 19.261449 | | 14 | 0.708740 | 19.285788 | | 15 | 0.882271 | 24.007825 | | 16 | 0.882271 | 24.007825 | | 17 | 0.882351 | 24.009996 | | 18 | 0.882517 | 24.014522 | | 19 | 0.882517 | 24.014522 | | 20 | 0.884561 | 24.070136 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.650961 eV f = 0.0000 = 0.0031 ------------------------------------------------------------- 1A -> 2B = -0.630983 1A -> 4B = 0.260612 2A -> 1B = 0.655784 2A -> 3B = 0.307649 ------------------------------------------------------------- Excitation n. 2: 0.656139 eV f = 0.0000 = 1.9969 ------------------------------------------------------------- 1A -> 1B = -0.636676 1A -> 3B = -0.300861 2A -> 2B = 0.650958 2A -> 4B = -0.266421 ------------------------------------------------------------- Excitation n. 3: 10.006191 eV f = 0.0000 = 0.2927 ------------------------------------------------------------- 1A -> 2B = 0.623121 1A -> 4B = -0.135027 2A -> 1B = 0.743173 2A -> 3B = -0.184582 ------------------------------------------------------------- Excitation n. 4: 10.011508 eV f = 0.0000 = 0.2786 ------------------------------------------------------------- 1A -> 1B = 0.756490 1A -> 3B = -0.155396 2A -> 2B = 0.618401 2A -> 4B = -0.115095 ------------------------------------------------------------- Excitation n. 5: 12.425139 eV f = 0.0000 = 0.9482 ------------------------------------------------------------- 1A -> 1B = -0.134530 1A -> 3B = 0.646539 1A -> 5B = -0.112411 2A -> 2B = 0.432620 2A -> 4B = 0.586909 ------------------------------------------------------------- Excitation n. 6: 12.436014 eV f = 0.0000 = 0.9224 ------------------------------------------------------------- 1A -> 2B = 0.455810 1A -> 4B = 0.549381 2A -> 1B = -0.117391 2A -> 3B = 0.667101 2A -> 5B = -0.109417 ------------------------------------------------------------- Excitation n. 7: 15.818859 eV f = 0.0000 = 0.9238 ------------------------------------------------------------- 1A -> 4B = -0.420070 1A -> 10B = -0.494036 2A -> 3B = 0.384230 2A -> 5B = 0.649221 ------------------------------------------------------------- Excitation n. 8: 15.868754 eV f = 0.0000 = 0.9166 ------------------------------------------------------------- 1A -> 3B = 0.410595 1A -> 5B = 0.624933 2A -> 4B = -0.411007 2A -> 10B = -0.510298 ------------------------------------------------------------- Excitation n. 9: 16.284319 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.299466 1A -> 9B = 0.615680 2A -> 6B = 0.684903 2A -> 7B = 0.238199 ------------------------------------------------------------- Excitation n. 10: 16.284319 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.615680 1A -> 9B = 0.299466 2A -> 6B = -0.238199 2A -> 7B = 0.684903 ------------------------------------------------------------- Excitation n. 11: 16.289971 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.414245 1A -> 7B = 0.565641 2A -> 8B = -0.700702 2A -> 9B = 0.109704 ------------------------------------------------------------- Excitation n. 12: 16.289971 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.565641 1A -> 7B = -0.414245 2A -> 8B = -0.109704 2A -> 9B = -0.700702 ------------------------------------------------------------- Excitation n. 13: 19.261449 eV f = 0.0000 = 0.8752 ------------------------------------------------------------- 1A -> 3B = 0.526872 1A -> 5B = -0.461107 2A -> 4B = -0.620839 2A -> 10B = 0.347402 ------------------------------------------------------------- Excitation n. 14: 19.285788 eV f = 0.0000 = 0.8751 ------------------------------------------------------------- 1A -> 4B = -0.647649 1A -> 10B = 0.322802 2A -> 3B = 0.506691 2A -> 5B = -0.464609 ------------------------------------------------------------- Excitation n. 15: 24.007825 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.604515 1A -> 7B = 0.374692 2A -> 8B = 0.684657 2A -> 9B = 0.159240 ------------------------------------------------------------- Excitation n. 16: 24.007825 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.374692 1A -> 7B = 0.604515 2A -> 8B = 0.159240 2A -> 9B = -0.684657 ------------------------------------------------------------- Excitation n. 17: 24.009996 eV f = 0.0000 = 0.9970 ------------------------------------------------------------- 1A -> 3B = 0.102487 1A -> 5B = 0.610742 2A -> 10B = 0.778340 ------------------------------------------------------------- Excitation n. 18: 24.014522 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.533314 1A -> 9B = 0.493957 2A -> 6B = -0.686220 ------------------------------------------------------------- Excitation n. 19: 24.014522 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.493957 1A -> 9B = 0.533314 2A -> 7B = -0.686220 ------------------------------------------------------------- Excitation n. 20: 24.070136 eV f = 0.0000 = 0.9964 ------------------------------------------------------------- 1A -> 10B = 0.798781 2A -> 3B = 0.106135 2A -> 5B = 0.583412 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 = -0.9998107035 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.513 seconds Total CPU time for QuAcK = 18.107 seconds