****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 9 Number of spin-down electron 9 Total number of electron 18 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 -0.0248978300 Atom n. 2 Z = 17.0000000000 Atom coordinates: 0.0000000000 0.0000000000 2.3848314000 ------------------ Nuclear repulsion energy = 7.0547345272 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 9 ------------------ s-type shell with K = 3 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0252600000 1.0000000000 p-type shell with K = 1 Exponents Contraction 1.4070000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.3880000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1020000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.2470000000 1.0000000000 ------------------ Atom n. 2 number of shells 16 ------------------ s-type shell with K = 13 Exponents Contraction **************** 0.0000492970 68330.0000000000 0.0003830290 15550.0000000000 0.0020085400 4405.0000000000 0.0083855800 1439.0000000000 0.0294703000 520.4000000000 0.0878325000 203.1000000000 0.2114730000 83.9600000000 0.3653640000 36.2000000000 0.3408840000 15.8300000000 0.1021330000 6.3340000000 0.0031167500 2.6940000000 0.0010575100 0.4313000000 0.0001561360 s-type shell with K = 13 Exponents Contraction **************** -0.0000138304 68330.0000000000 -0.0001072790 15550.0000000000 -0.0005650830 4405.0000000000 -0.0023613500 1439.0000000000 -0.0084588600 520.4000000000 -0.0259638000 203.1000000000 -0.0686362000 83.9600000000 -0.1418740000 36.2000000000 -0.1993190000 15.8300000000 -0.0195662000 6.3340000000 0.4997410000 2.6940000000 0.5637360000 0.4313000000 -0.0083509100 s-type shell with K = 13 Exponents Contraction **************** 0.0000041855 68330.0000000000 0.0000324395 15550.0000000000 0.0001711050 4405.0000000000 0.0007141760 1439.0000000000 0.0025670500 520.4000000000 0.0078855200 203.1000000000 0.0210867000 83.9600000000 0.0442264000 36.2000000000 0.0651670000 15.8300000000 0.0060301200 6.3340000000 -0.2064950000 2.6940000000 -0.4058710000 0.4313000000 0.7256610000 s-type shell with K = 1 Exponents Contraction 0.9768000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1625000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0591000000 1.0000000000 p-type shell with K = 7 Exponents Contraction 663.3000000000 0.0024044800 156.8000000000 0.0192148000 49.9800000000 0.0885097000 18.4200000000 0.2560200000 7.2400000000 0.4369270000 2.9220000000 0.3503340000 0.3818000000 -0.0045842300 p-type shell with K = 7 Exponents Contraction 663.3000000000 -0.0006521450 156.8000000000 -0.0051944500 49.9800000000 -0.0246938000 18.4200000000 -0.0728167000 7.2400000000 -0.1340300000 2.9220000000 -0.0947742000 0.3818000000 0.5646670000 p-type shell with K = 1 Exponents Contraction 1.0220000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1301000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.0419000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0460000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.3440000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.1350000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 0.7060000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 0.3120000000 1.0000000000 ------------------ Number of shells 25 ------------------ ------------------ Number of basis functions 84 ------------------ Nuclear Coordinates (Angstrom) ------------------------------ ----------------------------------------------------------------------- Center Atomic Element Coordinates (Angstroms) Number X Y Z ----------------------------------------------------------------------- 1 1 H 0.000000 0.000000 -0.013175 2 17 Cl 0.000000 0.000000 1.261999 ----------------------------------------------------------------------- Nuclear repulsion : 7.05473401598 Atomic Basis set ---------------- ----------------------------------------------------------------------- # Angular Coordinates (Bohr) Exponents Coefficients Momentum X Y Z ----------------------------------------------------------------------- 1-4 S 0.0000 0.0000 -0.0249 3.38700000e+01 6.06800000e-03 5.09500000e+00 4.53080000e-02 1.15900000e+00 2.02822000e-01 3.25800000e-01 1.00000000e+00 1.02700000e-01 1.00000000e+00 2.52600000e-02 1.00000000e+00 ----------------------------------------------------------------------- 5-13 P 0.0000 0.0000 -0.0249 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 14-25 D 0.0000 0.0000 -0.0249 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 26-31 S 0.0000 0.0000 2.3848 4.56100000e+05 4.92970000e-05 6.83300000e+04 3.83029000e-04 1.55500000e+04 2.00854000e-03 4.40500000e+03 8.38558000e-03 1.43900000e+03 2.94703000e-02 5.20400000e+02 8.78325000e-02 2.03100000e+02 2.11473000e-01 8.39600000e+01 3.65364000e-01 3.62000000e+01 3.40884000e-01 1.58300000e+01 1.02133000e-01 6.33400000e+00 3.11675000e-03 2.69400000e+00 1.05751000e-03 4.31300000e-01 1.56136000e-04 4.56100000e+05 -1.38304000e-05 6.83300000e+04 -1.07279000e-04 1.55500000e+04 -5.65083000e-04 4.40500000e+03 -2.36135000e-03 1.43900000e+03 -8.45886000e-03 5.20400000e+02 -2.59638000e-02 2.03100000e+02 -6.86362000e-02 8.39600000e+01 -1.41874000e-01 3.62000000e+01 -1.99319000e-01 1.58300000e+01 -1.95662000e-02 6.33400000e+00 4.99741000e-01 2.69400000e+00 5.63736000e-01 4.31300000e-01 -8.35091000e-03 4.56100000e+05 4.18546000e-06 6.83300000e+04 3.24395000e-05 1.55500000e+04 1.71105000e-04 4.40500000e+03 7.14176000e-04 1.43900000e+03 2.56705000e-03 5.20400000e+02 7.88552000e-03 2.03100000e+02 2.10867000e-02 8.39600000e+01 4.42264000e-02 3.62000000e+01 6.51670000e-02 1.58300000e+01 6.03012000e-03 6.33400000e+00 -2.06495000e-01 2.69400000e+00 -4.05871000e-01 4.31300000e-01 7.25661000e-01 9.76800000e-01 1.00000000e+00 1.62500000e-01 1.00000000e+00 5.91000000e-02 1.00000000e+00 ----------------------------------------------------------------------- 32-46 P 0.0000 0.0000 2.3848 6.63300000e+02 2.40448000e-03 1.56800000e+02 1.92148000e-02 4.99800000e+01 8.85097000e-02 1.84200000e+01 2.56020000e-01 7.24000000e+00 4.36927000e-01 2.92200000e+00 3.50334000e-01 3.81800000e-01 -4.58423000e-03 6.63300000e+02 -6.52145000e-04 1.56800000e+02 -5.19445000e-03 4.99800000e+01 -2.46938000e-02 1.84200000e+01 -7.28167000e-02 7.24000000e+00 -1.34030000e-01 2.92200000e+00 -9.47742000e-02 3.81800000e-01 5.64667000e-01 1.02200000e+00 1.00000000e+00 1.30100000e-01 1.00000000e+00 4.19000000e-02 1.00000000e+00 ----------------------------------------------------------------------- 47-64 D 0.0000 0.0000 2.3848 1.04600000e+00 1.00000000e+00 3.44000000e-01 1.00000000e+00 1.35000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 65-84 F 0.0000 0.0000 2.3848 7.06000000e-01 1.00000000e+00 3.12000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 325 significant shell pairs computed in 0.241929 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 30 31 34 37 40 43 46 52 58 64 74 Computed ERIs in 8.729932 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 2.184 seconds ************************************************ | Restricted Hartree-Fock calculation | ************************************************ ---------------------------------------------------- | RHF calculation | ---------------------------------------------------- | # | HF energy | Conv | HL Gap | ---------------------------------------------------- | 1 | -399.6443108764 | 1.784834 | 0.017376 | | 2 | -477.8451360449 | 2.424661 | 0.140157 | | 3 | -462.9890740125 | 0.862634 | 0.252750 | | 4 | -464.1573093232 | 0.370736 | 0.458484 | | 5 | -461.3719190822 | 0.103077 | 0.505098 | | 6 | -460.1886261414 | 0.008824 | 0.505563 | | 7 | -460.1135845444 | 0.000705 | 0.506115 | | 8 | -460.1078718032 | 0.000045 | 0.506163 | | 9 | -460.1079566268 | 0.000013 | 0.506166 | | 10 | -460.1079610423 | 0.000005 | 0.506167 | | 11 | -460.1079617634 | 0.000001 | 0.506167 | | 12 | -460.1079576115 | 0.000000 | 0.506167 | | 13 | -460.1079580408 | 0.000000 | 0.506167 | ---------------------------------------------------- ----------------------------------------- Summary ----------------------------------------- One-electron energy = -649.8254047789 Kinetic energy = 460.0663243049 Potential energy = -1109.8917290838 ----------------------------------------- Two-electron energy = 182.6627122109 Coulomb energy = 210.5540564848 Exchange energy = -27.8913442738 ----------------------------------------- Electronic energy = -467.1626925680 Nuclear repulsion = 7.0547345272 Hartree-Fock energy = -460.1079580408 ----------------------------------------- HF HOMO energy (eV) = -12.981275 HF LUMO energy (eV) = 0.792223 HF HOMO-LUMO gap (eV) = 13.773498 ----------------------------------------- --------------------------------------- MO coefficients --------------------------------------- 1 2 3 4 5 1 0.00000721 0.00069890 0.00158317 0.00000000 0.00000000 2 -0.00007070 0.00160721 0.00144783 0.00000000 0.00000000 3 -0.00019407 0.00051231 0.00506631 0.00000000 0.00000000 4 -0.00001771 0.00028122 0.00002634 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 -0.00000105 0.00000715 6 0.00000000 0.00000000 0.00000000 0.00000715 0.00000105 7 -0.00000342 0.00008975 -0.00005514 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00004858 -0.00032922 9 0.00000000 0.00000000 0.00000000 -0.00032922 -0.00004858 10 -0.00002973 0.00037329 0.00018833 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00002867 -0.00019432 12 0.00000000 0.00000000 0.00000000 -0.00019432 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0.00000000 0.00000000 0.00000000 84 0.00000000 8.56456808 3.93500958 1.77413051 --------------------------------------- MO energies --------------------------------------- 1 1 -104.85175615 2 -10.57612433 3 -8.04325382 4 -8.04108347 5 -8.04108347 6 -1.11730950 7 -0.62527331 8 -0.47705307 9 -0.47705307 10 0.02911366 11 0.09695722 12 0.10780255 13 0.10780255 14 0.14279534 15 0.17320454 16 0.23903092 17 0.23903092 18 0.32346360 19 0.34987333 20 0.34987333 21 0.37140576 22 0.43131863 23 0.43131863 24 0.49237409 25 0.49424093 26 0.49424093 27 0.50382255 28 0.73924574 29 0.84354141 30 0.84354141 31 0.84427430 32 0.86116409 33 0.86116409 34 0.93546938 35 0.93546938 36 0.95204609 37 0.95204609 38 1.04795050 39 1.14663921 40 1.18885740 41 1.18885740 42 1.29278516 43 1.29278516 44 1.34178008 45 1.34178008 46 1.37529809 47 1.37529809 48 1.44597768 49 1.63555562 50 1.78453485 51 1.81268912 52 1.81268912 53 2.09044659 54 2.51509337 55 2.51509337 56 2.63379510 57 2.63379510 58 2.81456728 59 3.01836658 60 3.01836658 61 3.05677302 62 3.05677302 63 3.06198033 64 3.06198033 65 3.15969416 66 3.15969416 67 3.26187014 68 3.35524894 69 3.46782109 70 3.90940992 71 3.90940992 72 4.27497470 73 4.40045864 74 4.40045864 75 4.52668510 76 4.52668510 77 4.85371646 78 5.23438281 79 5.77935588 80 5.95035885 81 5.95035885 82 6.71488869 83 8.79706853 84 9.57429700 Total CPU time for RHF = 0.830 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 12.227 seconds ************************************************ | One-shot G0W0 calculation | ************************************************ *** Quasiparticle energies obtained by linearization *** ------------------------------------------------------------- | RPA@G0W0 calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.508316 | 13.831985 | | 2 | 0.508316 | 13.831985 | | 3 | 0.575509 | 15.660391 | | 4 | 0.575509 | 15.660391 | | 5 | 0.584856 | 15.914732 | | 6 | 0.587774 | 15.994148 | | 7 | 0.587774 | 15.994148 | | 8 | 0.600947 | 16.352601 | | 9 | 0.629596 | 17.132180 | | 10 | 0.629596 | 17.132180 | | 11 | 0.657783 | 17.899180 | | 12 | 0.659675 | 17.950667 | | 13 | 0.659675 | 17.950667 | | 14 | 0.716084 | 19.485638 | | 15 | 0.721998 | 19.646560 | | 16 | 0.721998 | 19.646560 | | 17 | 0.728100 | 19.812609 | | 18 | 0.734348 | 19.982634 | | 19 | 0.734348 | 19.982634 | | 20 | 0.736707 | 20.046809 | | 21 | 0.791084 | 21.526496 | | 22 | 0.810587 | 22.057209 | | 23 | 0.810587 | 22.057209 | | 24 | 0.827802 | 22.525641 | | 25 | 0.849178 | 23.107306 | | 26 | 0.849178 | 23.107306 | | 27 | 0.851572 | 23.172444 | | 28 | 0.851572 | 23.172444 | | 29 | 0.865900 | 23.562326 | | 30 | 0.865900 | 23.562326 | | 31 | 0.905517 | 24.640370 | | 32 | 0.905517 | 24.640370 | ------------------------------------------------------------- ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | ------------------------------------------------------------------------------- | 1 | -2853.161612 | 21.768753 | 0.819591 | -2835.320139 | | 2 | -287.791002 | 2.151495 | 0.091996 | -287.593073 | | 3 | -218.868085 | 9.307387 | 0.844496 | -211.008030 | | 4 | -218.809026 | 9.490014 | 0.861319 | -210.635093 | | 5 | -218.809026 | 9.490014 | 0.861319 | -210.635093 | | 6 | -30.403540 | 3.196793 | 0.289756 | -29.477251 | | 7 | -17.014553 | 0.149213 | 0.938310 | -16.874546 | | 8 | -12.981275 | 0.211831 | 0.938582 | -12.782454 | | 9 | -12.981275 | 0.211831 | 0.938582 | -12.782454 | | 10 | 0.792223 | -0.149222 | 0.995051 | 0.643739 | | 11 | 2.638340 | -0.148942 | 0.995092 | 2.490130 | | 12 | 2.933457 | -0.132323 | 0.995181 | 2.801772 | | 13 | 2.933457 | -0.132323 | 0.995181 | 2.801772 | | 14 | 3.885659 | -0.570999 | 0.980487 | 3.325802 | | 15 | 4.713136 | -0.364272 | 0.987354 | 4.353470 | | 16 | 6.504363 | -0.418808 | 0.986278 | 6.091301 | | 17 | 6.504363 | -0.418808 | 0.986278 | 6.091301 | | 18 | 8.801893 | -0.674051 | 0.976816 | 8.143469 | | 19 | 9.520538 | -0.592691 | 0.979874 | 8.939776 | | 20 | 9.520538 | -0.592691 | 0.979874 | 8.939776 | | 21 | 10.106465 | -0.442265 | 0.985092 | 9.670793 | | 22 | 11.736778 | -0.667064 | 0.978328 | 11.084170 | | 23 | 11.736778 | -0.667064 | 0.978328 | 11.084170 | | 24 | 13.398181 | -0.814780 | 0.970677 | 12.607294 | | 25 | 13.448981 | -0.718984 | 0.973731 | 12.748883 | | 26 | 13.448981 | -0.718984 | 0.973731 | 12.748883 | | 27 | 13.709710 | -0.785303 | 0.975625 | 12.943549 | | 28 | 20.115901 | -0.922989 | 0.690653 | 19.478435 | | 29 | 22.953931 | -1.042116 | 0.385222 | 22.552484 | | 30 | 22.953931 | -1.042116 | 0.385222 | 22.552484 | | 31 | 22.973874 | -1.334292 | 0.787670 | 21.922892 | | 32 | 23.433468 | -1.200345 | 0.662137 | 22.638676 | | 33 | 23.433468 | -1.200345 | 0.662137 | 22.638676 | | 34 | 25.455418 | -2.507294 | 0.446891 | 24.334930 | | 35 | 25.455418 | -2.507294 | 0.446891 | 24.334930 | | 36 | 25.906494 | -1.744734 | 0.737970 | 24.618932 | | 37 | 25.906494 | -1.744734 | 0.737970 | 24.618932 | | 38 | 28.516186 | -1.508881 | 0.708383 | 27.447320 | | 39 | 31.201642 | -3.444119 | 0.100798 | 30.854481 | | 40 | 32.350458 | -2.651180 | 0.391296 | 31.313061 | | 41 | 32.350458 | -2.651180 | 0.391296 | 31.313061 | | 42 | 35.178476 | -1.927497 | 0.136075 | 34.916193 | | 43 | 35.178476 | -1.927497 | 0.136075 | 34.916193 | | 44 | 36.511696 | -2.361298 | 0.293384 | 35.818929 | | 45 | 36.511696 | -2.361298 | 0.293384 | 35.818929 | | 46 | 37.423767 | -1.514777 | 0.311702 | 36.951608 | | 47 | 37.423767 | -1.514777 | 0.311702 | 36.951608 | | 48 | 39.347057 | -2.249930 | 0.443413 | 38.349408 | | 49 | 44.505735 | -1.680967 | 0.477980 | 43.702267 | | 50 | 48.559667 | -3.379771 | 0.199610 | 47.885030 | | 51 | 49.325783 | -2.770433 | 0.287454 | 48.529413 | | 52 | 49.325783 | -2.770433 | 0.287454 | 48.529413 | | 53 | 56.883949 | -2.486583 | 0.077649 | 56.690868 | | 54 | 68.439177 | -2.805931 | 0.218826 | 67.825165 | | 55 | 68.439177 | -2.805931 | 0.218826 | 67.825165 | | 56 | 71.669215 | -4.184361 | 0.068696 | 71.381765 | | 57 | 71.669215 | -4.184361 | 0.068696 | 71.381765 | | 58 | 76.588277 | -3.201577 | 0.075779 | 76.345664 | | 59 | 82.133938 | -1.253510 | 0.189754 | 81.896079 | | 60 | 82.133938 | -1.253510 | 0.189754 | 81.896079 | | 61 | 83.179030 | -0.941487 | 0.181978 | 83.007701 | | 62 | 83.179030 | -0.941487 | 0.181978 | 83.007701 | | 63 | 83.320729 | -2.015771 | 0.108855 | 83.101302 | | 64 | 83.320729 | -2.015771 | 0.108855 | 83.101302 | | 65 | 85.979657 | -8.888985 | 0.050254 | 85.532953 | | 66 | 85.979657 | -8.888985 | 0.050254 | 85.532953 | | 67 | 88.760008 | -2.207776 | 0.234404 | 88.242496 | | 68 | 91.300974 | -1.914174 | 0.098788 | 91.111877 | | 69 | 94.364218 | -1.753711 | 0.275737 | 93.880656 | | 70 | 106.380462 | -1.739380 | 0.176228 | 106.073935 | | 71 | 106.380462 | -1.739380 | 0.176228 | 106.073935 | | 72 | 116.327987 | -2.121950 | 0.200666 | 115.902184 | | 73 | 119.742579 | -1.801196 | 0.379531 | 119.058969 | | 74 | 119.742579 | -1.801196 | 0.379531 | 119.058969 | | 75 | 123.177376 | -3.404619 | 0.134495 | 122.719470 | | 76 | 123.177376 | -3.404619 | 0.134495 | 122.719470 | | 77 | 132.076352 | -3.669294 | 0.080005 | 131.782790 | | 78 | 142.434811 | -2.206505 | 0.233130 | 141.920409 | | 79 | 157.264284 | -0.462233 | 0.243193 | 157.151872 | | 80 | 161.917512 | -2.767534 | 0.083189 | 161.687283 | | 81 | 161.917512 | -2.767534 | 0.083189 | 161.687283 | | 82 | 182.721428 | -1.476179 | 0.109428 | 182.559893 | | 83 | 239.380428 | 0.074698 | 0.671127 | 239.430559 | | 84 | 260.529892 | -2.452041 | 0.471638 | 259.373416 | ------------------------------------------------------------------------------- G0W0 HOMO energy (eV): -12.782454 G0W0 LUMO energy (eV): 0.643739 G0W0 HOMO-LUMO gap (eV): 13.426194 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@RPA@G0W0 correlation energy (singlet) = -0.3156856341 Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 Tr@RPA@G0W0 correlation energy = -0.3156856341 Tr@RPA@G0W0 total energy = -460.4236436749 ------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.304889 | 8.296449 | | 2 | 0.304889 | 8.296449 | | 3 | 0.369394 | 10.051722 | | 4 | 0.369394 | 10.051722 | | 5 | 0.390114 | 10.615534 | | 6 | 0.390114 | 10.615534 | | 7 | 0.398192 | 10.835350 | | 8 | 0.398192 | 10.835350 | | 9 | 0.399723 | 10.877022 | | 10 | 0.412636 | 11.228404 | | 11 | 0.444228 | 12.088056 | | 12 | 0.444228 | 12.088056 | | 13 | 0.457987 | 12.462457 | | 14 | 0.458532 | 12.477282 | | 15 | 0.458532 | 12.477282 | | 16 | 0.459395 | 12.500779 | | 17 | 0.484046 | 13.171563 | | 18 | 0.523786 | 14.252938 | | 19 | 0.523786 | 14.252938 | | 20 | 0.544304 | 14.811269 | | 21 | 0.544304 | 14.811269 | | 22 | 0.544999 | 14.830182 | | 23 | 0.552070 | 15.022585 | | 24 | 0.552070 | 15.022585 | | 25 | 0.560130 | 15.241914 | | 26 | 0.572687 | 15.583609 | | 27 | 0.572687 | 15.583609 | | 28 | 0.592926 | 16.134326 | | 29 | 0.620924 | 16.896213 | | 30 | 0.620924 | 16.896213 | | 31 | 0.632019 | 17.198126 | | 32 | 0.632019 | 17.198126 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 8.296449 eV -------------------------------- 8 -> 10 = 0.522990 8 -> 14 = -0.448719 8 -> 18 = 0.126351 -------------------------------- Excitation n. 2: 8.296449 eV -------------------------------- 9 -> 10 = 0.522990 9 -> 14 = -0.448719 9 -> 18 = 0.126351 -------------------------------- Excitation n. 3: 10.051722 eV -------------------------------- 8 -> 10 = 0.390680 8 -> 14 = 0.342445 8 -> 15 = -0.433261 8 -> 18 = -0.183250 -------------------------------- Excitation n. 4: 10.051722 eV -------------------------------- 9 -> 10 = -0.390680 9 -> 14 = -0.342445 9 -> 15 = 0.433261 9 -> 18 = 0.183250 -------------------------------- Excitation n. 5: 10.615534 eV -------------------------------- 8 -> 11 = -0.691862 8 -> 21 = 0.105242 -------------------------------- Excitation n. 6: 10.615534 eV -------------------------------- 9 -> 11 = 0.691862 9 -> 21 = -0.105242 -------------------------------- Excitation n. 7: 10.835350 eV -------------------------------- 8 -> 12 = -0.487550 9 -> 13 = 0.487550 -------------------------------- Excitation n. 8: 10.835350 eV -------------------------------- 8 -> 13 = 0.487550 9 -> 12 = 0.487550 -------------------------------- Excitation n. 9: 10.877022 eV -------------------------------- 8 -> 13 = 0.488665 9 -> 12 = -0.488665 -------------------------------- Excitation n. 10: 11.228404 eV -------------------------------- 7 -> 10 = -0.099470 7 -> 14 = 0.104713 8 -> 12 = 0.483106 9 -> 13 = 0.483106 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 13.426194 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 8.296449 8.190324 -0.106125 1.009230 2 8.296449 8.190324 -0.106125 1.009230 3 10.051722 9.950185 -0.101537 1.008357 4 10.051722 9.950185 -0.101537 1.008357 5 10.615534 10.586069 -0.029465 1.003459 6 10.615534 10.586069 -0.029465 1.003459 7 10.835350 10.804371 -0.030979 1.003552 8 10.835350 10.804371 -0.030979 1.003552 9 10.877022 10.848637 -0.028386 1.003106 10 11.228404 11.200323 -0.028081 1.003854 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: triplet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.281927 | 7.671633 | | 2 | 0.281927 | 7.671633 | | 3 | 0.348975 | 9.496088 | | 4 | 0.348975 | 9.496088 | | 5 | 0.381050 | 10.368897 | | 6 | 0.386176 | 10.508386 | | 7 | 0.386176 | 10.508386 | | 8 | 0.390562 | 10.627739 | | 9 | 0.390941 | 10.638057 | | 10 | 0.390941 | 10.638057 | | 11 | 0.399723 | 10.877022 | | 12 | 0.429004 | 11.673799 | | 13 | 0.434315 | 11.818311 | | 14 | 0.434315 | 11.818311 | | 15 | 0.442050 | 12.028781 | | 16 | 0.442050 | 12.028781 | | 17 | 0.457987 | 12.462457 | | 18 | 0.489007 | 13.306557 | | 19 | 0.489007 | 13.306557 | | 20 | 0.491483 | 13.373943 | | 21 | 0.491483 | 13.373943 | | 22 | 0.491848 | 13.383878 | | 23 | 0.530902 | 14.446566 | | 24 | 0.543964 | 14.802026 | | 25 | 0.543964 | 14.802026 | | 26 | 0.547550 | 14.899588 | | 27 | 0.547550 | 14.899588 | | 28 | 0.582832 | 15.859653 | | 29 | 0.582832 | 15.859653 | | 30 | 0.585130 | 15.922212 | | 31 | 0.604813 | 16.457790 | | 32 | 0.616850 | 16.785356 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 7.671633 eV -------------------------------- 8 -> 10 = -0.111255 8 -> 14 = 0.126063 9 -> 10 = 0.424857 9 -> 14 = -0.481406 9 -> 15 = 0.110581 9 -> 18 = 0.184729 -------------------------------- Excitation n. 2: 7.671633 eV -------------------------------- 8 -> 10 = -0.424857 8 -> 14 = 0.481406 8 -> 15 = -0.110581 8 -> 18 = -0.184729 9 -> 10 = -0.111255 9 -> 14 = 0.126063 -------------------------------- Excitation n. 3: 9.496088 eV -------------------------------- 9 -> 10 = -0.436933 9 -> 14 = -0.206616 9 -> 15 = 0.456281 9 -> 18 = 0.189276 9 -> 27 = -0.086120 -------------------------------- Excitation n. 4: 9.496088 eV -------------------------------- 8 -> 10 = 0.436933 8 -> 14 = 0.206616 8 -> 15 = -0.456281 8 -> 18 = -0.189276 8 -> 27 = 0.086120 -------------------------------- Excitation n. 5: 10.368897 eV -------------------------------- 7 -> 14 = -0.103179 8 -> 12 = 0.466746 8 -> 17 = -0.103062 8 -> 26 = -0.095698 9 -> 13 = 0.466746 9 -> 16 = -0.103062 9 -> 25 = 0.095698 -------------------------------- Excitation n. 6: 10.508386 eV -------------------------------- 8 -> 10 = 0.074608 8 -> 11 = -0.632998 8 -> 21 = 0.108273 9 -> 11 = -0.262078 -------------------------------- Excitation n. 7: 10.508386 eV -------------------------------- 8 -> 11 = 0.262078 9 -> 10 = 0.074608 9 -> 11 = -0.632998 9 -> 21 = 0.108273 -------------------------------- Excitation n. 8: 10.627739 eV -------------------------------- 7 -> 10 = 0.329365 7 -> 14 = -0.503998 7 -> 15 = 0.180892 7 -> 18 = 0.223869 7 -> 24 = 0.089642 8 -> 12 = -0.111751 8 -> 17 = -0.078521 9 -> 13 = -0.111751 9 -> 16 = -0.078521 -------------------------------- Excitation n. 9: 10.638057 eV -------------------------------- 8 -> 12 = 0.400109 8 -> 13 = -0.275210 9 -> 12 = -0.275210 9 -> 13 = -0.400109 -------------------------------- Excitation n. 10: 10.638057 eV -------------------------------- 8 -> 12 = -0.275210 8 -> 13 = -0.400109 9 -> 12 = -0.400109 9 -> 13 = 0.275210 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 13.426194 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 7.671633 7.477314 -0.194319 1.012851 2 7.671633 7.477314 -0.194319 1.012851 3 9.496088 9.375682 -0.120406 1.007998 4 9.496088 9.375682 -0.120406 1.007998 5 10.368897 10.287939 -0.080958 1.006169 6 10.508386 10.470978 -0.037408 1.003654 7 10.508386 10.470978 -0.037408 1.003654 8 10.627739 10.302286 -0.325454 1.018946 9 10.638057 10.590716 -0.047341 1.004114 10 10.638057 10.590716 -0.047341 1.004114 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.2469452106 Tr@BSE@G0W0 correlation energy (triplet) = -0.0632082249 Tr@BSE@G0W0 correlation energy = -0.3101534354 Tr@BSE@G0W0 total energy = -460.4181114763 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 108.967 seconds Total CPU time for QuAcK = 124.604 seconds