cp: examples/basis.butadiene.aug-cc-pvdz: No such file or directory ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 3 ---------------------- ---------------------- Number of spin-up electron 5 Number of spin-down electron 5 Total number of electron 10 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 8.0000000000 Atom coordinates: 0.0000000000 0.0000000000 -0.1320966900 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 1.4315287800 0.9797000600 Atom n. 3 Z = 1.0000000000 Atom coordinates: 0.0000000000 -1.4315287800 0.9797000600 ------------------ Nuclear repulsion energy = 9.1765804668 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 14 ------------------ s-type shell with K = 8 Exponents Contraction 15330.0000000000 0.0005080000 2299.0000000000 0.0039290000 522.4000000000 0.0202430000 147.3000000000 0.0791810000 47.5500000000 0.2306870000 16.7600000000 0.4331180000 6.2070000000 0.3502600000 0.6882000000 -0.0081540000 s-type shell with K = 8 Exponents Contraction 15330.0000000000 -0.0001150000 2299.0000000000 -0.0008950000 522.4000000000 -0.0046360000 147.3000000000 -0.0187240000 47.5500000000 -0.0584630000 16.7600000000 -0.1364630000 6.2070000000 -0.1757400000 0.6882000000 0.6034180000 s-type shell with K = 1 Exponents Contraction 1.7520000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2384000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0737600000 1.0000000000 p-type shell with K = 3 Exponents Contraction 34.4600000000 0.0159280000 7.7490000000 0.0997400000 2.2800000000 0.3104920000 p-type shell with K = 1 Exponents Contraction 0.7156000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2140000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.0597400000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.3140000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6450000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.2140000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.4280000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 0.5000000000 1.0000000000 ------------------ Atom n. 2 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. 3 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 ------------------ Number of shells 32 ------------------ ------------------ Number of basis functions 105 ------------------ Nuclear Coordinates (Angstrom) ------------------------------ ----------------------------------------------------------------------- Center Atomic Element Coordinates (Angstroms) Number X Y Z ----------------------------------------------------------------------- 1 8 O 0.000000 0.000000 -0.069903 2 1 H 0.000000 0.757532 0.518435 3 1 H 0.000000 -0.757532 0.518435 ----------------------------------------------------------------------- Nuclear repulsion : 9.17657980186 Atomic Basis set ---------------- ----------------------------------------------------------------------- # Angular Coordinates (Bohr) Exponents Coefficients Momentum X Y Z ----------------------------------------------------------------------- 1-5 S 0.0000 0.0000 -0.1321 1.53300000e+04 5.08000000e-04 2.29900000e+03 3.92900000e-03 5.22400000e+02 2.02430000e-02 1.47300000e+02 7.91810000e-02 4.75500000e+01 2.30687000e-01 1.67600000e+01 4.33118000e-01 6.20700000e+00 3.50260000e-01 6.88200000e-01 -8.15400000e-03 1.53300000e+04 -1.15000000e-04 2.29900000e+03 -8.95000000e-04 5.22400000e+02 -4.63600000e-03 1.47300000e+02 -1.87240000e-02 4.75500000e+01 -5.84630000e-02 1.67600000e+01 -1.36463000e-01 6.20700000e+00 -1.75740000e-01 6.88200000e-01 6.03418000e-01 1.75200000e+00 1.00000000e+00 2.38400000e-01 1.00000000e+00 7.37600000e-02 1.00000000e+00 ----------------------------------------------------------------------- 6-17 P 0.0000 0.0000 -0.1321 3.44600000e+01 1.59280000e-02 7.74900000e+00 9.97400000e-02 2.28000000e+00 3.10492000e-01 7.15600000e-01 1.00000000e+00 2.14000000e-01 1.00000000e+00 5.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 18-35 D 0.0000 0.0000 -0.1321 2.31400000e+00 1.00000000e+00 6.45000000e-01 1.00000000e+00 2.14000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 36-55 F 0.0000 0.0000 -0.1321 1.42800000e+00 1.00000000e+00 5.00000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 56-59 S 0.0000 1.4315 0.9797 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 ----------------------------------------------------------------------- 60-68 P 0.0000 1.4315 0.9797 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 69-80 D 0.0000 1.4315 0.9797 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 81-84 S 0.0000 -1.4315 0.9797 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 ----------------------------------------------------------------------- 85-93 P 0.0000 -1.4315 0.9797 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 94-105D 0.0000 -1.4315 0.9797 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 528 significant shell pairs computed in 0.168028 seconds 1 2 3 4 5 8 11 14 17 23 29 35 45 55 56 57 58 59 62 65 68 74 80 81 82 83 84 87 90 93 99 Computed ERIs in 15.273889 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 9.572 seconds ************************************************ | Restricted Hartree-Fock calculation | ************************************************ ---------------------------------------------------- | RHF calculation | ---------------------------------------------------- | # | HF energy | Conv | HL Gap | ---------------------------------------------------- | 1 | -48.1526035646 | 2.157531 | 0.040511 | | 2 | -87.2419284630 | 1.710341 | 0.198168 | | 3 | -77.2227915508 | 0.517662 | 0.357194 | | 4 | -77.4326581639 | 0.253505 | 0.543002 | | 5 | -76.2418666776 | 0.031978 | 0.554675 | | 6 | -75.9925408125 | 0.017874 | 0.540598 | | 7 | -76.0482862832 | 0.003469 | 0.539305 | | 8 | -76.0606825169 | 0.000283 | 0.539365 | | 9 | -76.0612774150 | 0.000094 | 0.539451 | | 10 | -76.0609781667 | 0.000008 | 0.539448 | | 11 | -76.0610067788 | 0.000001 | 0.539448 | | 12 | -76.0610015141 | 0.000000 | 0.539448 | | 13 | -76.0610014068 | 0.000000 | 0.539448 | ---------------------------------------------------- ----------------------------------------- Summary ----------------------------------------- One-electron energy = -123.0168941231 Kinetic energy = 75.9726969660 Potential energy = -198.9895910892 ----------------------------------------- Two-electron energy = 37.7793122496 Coulomb energy = 46.7225073437 Exchange energy = -8.9431950941 ----------------------------------------- Electronic energy = -85.2375818736 Nuclear repulsion = 9.1765804668 Hartree-Fock energy = -76.0610014068 ----------------------------------------- HF HOMO energy (eV) = -13.883032 HF LUMO energy (eV) = 0.796106 HF HOMO-LUMO gap (eV) = 14.679138 ----------------------------------------- --------------------------------------- MO coefficients --------------------------------------- 1 2 3 4 5 1 -0.99520688 -0.01263974 0.00000000 0.00445671 0.00000000 2 0.01608091 0.85180528 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-0.06606142 0.03724028 70 0.09551888 0.00000000 0.00000000 0.00000000 0.00000000 71 0.06320843 0.00000000 0.00000000 0.00000000 0.00000000 72 0.00000000 0.14010952 -0.08627006 1.11279551 -0.07248072 73 0.00000000 0.36174363 0.07739145 1.06150188 -0.10755631 74 0.00000000 0.12564784 -0.11033915 0.69186011 -0.04746556 75 0.00000000 -0.72945391 -0.54100631 0.37892660 0.14433422 76 -0.07087235 0.00000000 0.00000000 0.00000000 0.00000000 77 -0.05565934 0.00000000 0.00000000 0.00000000 0.00000000 78 0.00000000 -0.23880245 -0.64492300 0.69084976 0.17836826 79 0.00000000 0.25664784 0.15652390 0.44680923 0.05373346 80 0.00000000 -0.65885472 -0.25849087 0.74109327 0.20591293 81 0.00000000 -0.90869889 2.57580172 3.11402480 -0.13098675 82 0.00000000 0.81056047 1.69169111 5.37675146 0.01388986 83 0.00000000 -2.83976433 4.93434940 2.11553084 1.08979069 84 0.00000000 -0.13511384 0.38082744 0.11483800 -0.02020119 85 -0.09917131 0.00000000 0.00000000 0.00000000 0.00000000 86 0.00000000 0.07273496 0.24132028 1.06651045 -0.13267596 87 0.00000000 -0.11545963 -0.17192556 -0.81915707 0.11983082 88 0.13043986 0.00000000 0.00000000 0.00000000 0.00000000 89 0.00000000 1.21605348 0.27991999 2.69644814 -0.08154786 90 0.00000000 -0.70462379 0.30580083 -2.26584151 0.00747204 91 -0.15597374 0.00000000 0.00000000 0.00000000 0.00000000 92 0.00000000 -0.76898980 1.56794033 0.96258500 0.39124614 93 0.00000000 0.68695464 -0.90185051 -0.91739419 -0.37526214 94 0.00000000 -0.13835893 0.23996789 -0.06606142 0.03724028 95 -0.09551888 0.00000000 0.00000000 0.00000000 0.00000000 96 0.06320843 0.00000000 0.00000000 0.00000000 0.00000000 97 0.00000000 0.14010952 0.08627006 1.11279551 -0.07248072 98 0.00000000 -0.36174363 0.07739145 -1.06150188 0.10755631 99 0.00000000 0.12564784 0.11033915 0.69186011 -0.04746556 100 0.00000000 -0.72945391 0.54100631 0.37892660 0.14433422 101 0.07087235 0.00000000 0.00000000 0.00000000 0.00000000 102 -0.05565934 0.00000000 0.00000000 0.00000000 0.00000000 103 0.00000000 -0.23880245 0.64492300 0.69084976 0.17836826 104 0.00000000 -0.25664784 0.15652390 -0.44680923 -0.05373346 105 0.00000000 -0.65885472 0.25849087 0.74109327 0.20591293 --------------------------------------- MO energies --------------------------------------- 1 1 -20.56556391 2 -1.35236325 3 -0.71622789 4 -0.58478784 5 -0.51019203 6 0.02925636 7 0.04763820 8 0.12755400 9 0.15472663 10 0.16970681 11 0.18100660 12 0.21344262 13 0.24114349 14 0.26529542 15 0.28174334 16 0.29311488 17 0.36534269 18 0.41151661 19 0.46180732 20 0.51873876 21 0.55018555 22 0.67351085 23 0.69884705 24 0.71204782 25 0.72260671 26 0.75966940 27 0.77415868 28 0.79157399 29 0.86180193 30 0.92259588 31 0.92747735 32 0.93471908 33 1.00160825 34 1.00253979 35 1.03877440 36 1.07835196 37 1.10918659 38 1.15850233 39 1.17652190 40 1.19500868 41 1.25374276 42 1.25486352 43 1.51103333 44 1.56367977 45 1.57672097 46 1.72217357 47 1.81874241 48 1.82653236 49 2.05569430 50 2.06764077 51 2.26489181 52 2.28893994 53 2.31643095 54 2.41674153 55 2.42117938 56 2.47163033 57 2.62057180 58 2.62444483 59 2.77899634 60 2.79606400 61 2.80811906 62 2.88520915 63 3.02532983 64 3.08862420 65 3.92404104 66 3.95658346 67 4.01858168 68 4.14970557 69 4.17757146 70 4.25110885 71 4.28830323 72 4.37832673 73 4.38863613 74 4.42218420 75 4.57383893 76 5.00161063 77 5.04347044 78 5.07276200 79 5.15405717 80 5.18649103 81 5.48224305 82 5.63514762 83 5.73948388 84 5.99294058 85 6.10623898 86 6.20740343 87 6.71074879 88 6.85409801 89 6.86694404 90 7.10119511 91 7.13497520 92 7.29501544 93 7.31544246 94 7.35596840 95 7.44957129 96 7.52130878 97 8.03927526 98 8.71997588 99 8.87111439 100 9.65911042 101 13.54190998 102 14.88948906 103 15.49612651 104 16.81463908 105 17.63154348 Total CPU time for RHF = 1.926 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 41.821 seconds ************************************************ | One-shot G0W0 calculation | ************************************************ *** Quasiparticle energies obtained by linearization *** ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | ------------------------------------------------------------------------------- | 1 | -559.617498 | 16.737056 | 0.753886 | -546.999663 | | 2 | -36.799678 | 3.999933 | 0.513973 | -34.743821 | | 3 | -19.489554 | 0.381268 | 0.938159 | -19.131864 | | 4 | -15.912888 | 0.856482 | 0.929834 | -15.116502 | | 5 | -13.883032 | 1.063313 | 0.927254 | -12.897071 | | 6 | 0.796106 | -0.116941 | 0.996639 | 0.679558 | | 7 | 1.296301 | -0.045976 | 0.998578 | 1.250391 | | 8 | 3.470921 | -0.160021 | 0.994787 | 3.311734 | | 9 | 4.210326 | -0.138836 | 0.994734 | 4.072221 | | 10 | 4.617958 | -0.312010 | 0.991615 | 4.308564 | | 11 | 4.925440 | -0.185618 | 0.994468 | 4.740850 | | 12 | 5.808070 | -0.263649 | 0.992155 | 5.546489 | | 13 | 6.561849 | -0.222060 | 0.994127 | 6.341093 | | 14 | 7.219056 | -0.210761 | 0.994383 | 7.009479 | | 15 | 7.666627 | -0.232282 | 0.992814 | 7.436014 | | 16 | 7.976062 | -0.244726 | 0.992485 | 7.733175 | | 17 | 9.941481 | -0.150548 | 0.995809 | 9.791564 | | 18 | 11.197937 | -0.527474 | 0.985645 | 10.678035 | | 19 | 12.566417 | -0.586053 | 0.983410 | 11.990087 | | 20 | 14.115601 | -0.733621 | 0.980587 | 13.396222 | | 21 | 14.971311 | -0.723238 | 0.980495 | 14.262180 | | 22 | 18.327164 | -0.616629 | 0.977948 | 17.724133 | | 23 | 19.016597 | -0.615449 | 0.975808 | 18.416037 | | 24 | 19.375808 | -0.728787 | 0.975874 | 18.664604 | | 25 | 19.663130 | -0.673116 | 0.976195 | 19.006037 | | 26 | 20.671657 | -0.581667 | 0.968533 | 20.108293 | | 27 | 21.065931 | -0.928767 | 0.938204 | 20.194558 | | 28 | 21.539825 | -0.949951 | 0.942577 | 20.644423 | | 29 | 23.450825 | -0.618026 | 0.915462 | 22.885046 | | 30 | 25.105113 | -0.695077 | 0.875060 | 24.496879 | | 31 | 25.237944 | -0.727279 | 0.897842 | 24.584963 | | 32 | 25.435002 | -0.561658 | 0.811391 | 24.979278 | | 33 | 27.255149 | -0.667840 | 0.870679 | 26.673675 | | 34 | 27.280497 | -1.285315 | 0.721016 | 26.353764 | | 35 | 28.266491 | -1.502661 | 0.771761 | 27.106796 | | 36 | 29.343451 | -0.577272 | 0.819800 | 28.870204 | | 37 | 30.182505 | -0.663308 | 0.781070 | 29.664415 | | 38 | 31.524454 | -0.897182 | 0.804053 | 30.803072 | | 39 | 32.014792 | -0.450029 | 0.732540 | 31.685127 | | 40 | 32.517843 | -1.325153 | 0.802496 | 31.454413 | | 41 | 34.116078 | -0.727569 | 0.738197 | 33.578988 | | 42 | 34.146576 | -0.720258 | 0.807052 | 33.565290 | | 43 | 41.117311 | -1.228975 | 0.412458 | 40.610410 | | 44 | 42.549894 | -1.357864 | 0.527772 | 41.833251 | | 45 | 42.904763 | -1.391743 | 0.492856 | 42.218834 | | 46 | 46.862730 | -1.169680 | 0.331517 | 46.474961 | | 47 | 49.490502 | -2.511526 | 0.210340 | 48.962229 | | 48 | 49.702477 | -1.674118 | 0.366264 | 49.089308 | | 49 | 55.938291 | -3.251601 | 0.224696 | 55.207670 | | 50 | 56.263371 | -2.786109 | 0.334366 | 55.331792 | | 51 | 61.630845 | -3.236588 | 0.280237 | 60.723833 | | 52 | 62.285228 | -1.630038 | 0.231862 | 61.907284 | | 53 | 63.033297 | -2.489914 | 0.215816 | 62.495934 | | 54 | 65.762887 | -1.789897 | 0.278424 | 65.264537 | | 55 | 65.883647 | -0.707224 | 0.174891 | 65.759960 | | 56 | 67.256487 | -3.166626 | 0.175003 | 66.702317 | | 57 | 71.309391 | -1.826880 | 0.291816 | 70.776278 | | 58 | 71.414781 | -1.741386 | 0.233115 | 71.008838 | | 59 | 75.620342 | -1.446538 | 0.123475 | 75.441731 | | 60 | 76.084777 | -1.990372 | 0.308461 | 75.470825 | | 61 | 76.412812 | -1.867480 | 0.283625 | 75.883148 | | 62 | 78.510540 | -1.738273 | 0.282254 | 78.019906 | | 63 | 82.323418 | -2.643794 | 0.171972 | 81.868760 | | 64 | 84.045745 | -2.151012 | 0.148909 | 83.725440 | | 65 | 106.778595 | 0.114034 | 0.095381 | 106.789472 | | 66 | 107.664120 | -0.252406 | 0.094393 | 107.640294 | | 67 | 109.351177 | -1.477744 | 0.165558 | 109.106526 | | 68 | 112.919240 | -2.262290 | 0.119961 | 112.647854 | | 69 | 113.677509 | -1.105113 | 0.140328 | 113.522431 | | 70 | 115.678564 | -1.411262 | 0.253590 | 115.320682 | | 71 | 116.690675 | -1.845557 | 0.224683 | 116.276009 | | 72 | 119.140339 | -2.843839 | 0.136613 | 118.751832 | | 73 | 119.420872 | -2.212638 | 0.157430 | 119.072536 | | 74 | 120.333761 | -1.318948 | 0.362802 | 119.855244 | | 75 | 124.460497 | -2.392848 | 0.202226 | 123.976601 | | 76 | 136.100758 | -1.969195 | 0.076543 | 135.950029 | | 77 | 137.239821 | 0.045608 | 0.117031 | 137.245159 | | 78 | 138.036885 | -1.159885 | 0.112415 | 137.906496 | | 79 | 140.249039 | -2.543370 | 0.076676 | 140.054023 | | 80 | 141.131609 | -2.365441 | 0.165184 | 140.740877 | | 81 | 149.179432 | -2.169625 | 0.176815 | 148.795809 | | 82 | 153.340177 | -2.100796 | 0.164139 | 152.995354 | | 83 | 156.179311 | -5.161181 | 0.088120 | 155.724510 | | 84 | 163.076220 | -5.240707 | 0.041275 | 162.859911 | | 85 | 166.159226 | -4.335198 | 0.125313 | 165.615971 | | 86 | 168.912051 | -2.217654 | 0.234362 | 168.392317 | | 87 | 182.608776 | -1.298258 | 0.181799 | 182.372753 | | 88 | 186.509507 | -0.450206 | 0.241863 | 186.400619 | | 89 | 186.859065 | -4.411801 | 0.076099 | 186.523332 | | 90 | 193.233361 | -0.915989 | 0.138714 | 193.106301 | | 91 | 194.152564 | -0.914288 | 0.100017 | 194.061120 | | 92 | 198.507481 | -4.421833 | 0.349814 | 196.960661 | | 93 | 199.063329 | -2.675774 | 0.094480 | 198.810522 | | 94 | 200.166096 | -3.791321 | 0.266565 | 199.155463 | | 95 | 202.713160 | -2.036982 | 0.075480 | 202.559409 | | 96 | 204.665237 | -4.032164 | 0.142255 | 204.091639 | | 97 | 218.759823 | -3.445102 | 0.097560 | 218.423718 | | 98 | 237.282630 | -5.827694 | 0.056521 | 236.953244 | | 99 | 241.395318 | -1.605410 | 0.047120 | 241.319671 | | 100 | 262.837782 | -2.230133 | 0.072578 | 262.675924 | | 101 | 368.494140 | -1.301849 | 0.340521 | 368.050833 | | 102 | 405.163635 | -1.774712 | 0.475702 | 404.319401 | | 103 | 421.671080 | -3.621222 | 0.403884 | 420.208527 | | 104 | 457.549635 | -0.977540 | 0.397515 | 457.161048 | | 105 | 479.778736 | -6.464583 | 0.367857 | 477.400694 | ------------------------------------------------------------------------------- G0W0 HOMO energy (eV): -12.897071 G0W0 LUMO energy (eV): 0.679558 G0W0 HOMO-LUMO gap (eV): 13.576629 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@RPA@G0W0 correlation energy (singlet) = -0.3564039189 Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 Tr@RPA@G0W0 correlation energy = -0.3564039189 Tr@RPA@G0W0 total energy = -76.4174053258 ------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.297418 | 8.093152 | | 2 | 0.359951 | 9.794779 | | 3 | 0.383021 | 10.422526 | | 4 | 0.403417 | 10.977524 | | 5 | 0.426941 | 11.617669 | | 6 | 0.429829 | 11.696253 | | 7 | 0.443146 | 12.058620 | | 8 | 0.444108 | 12.084803 | | 9 | 0.470861 | 12.812789 | | 10 | 0.484228 | 13.176504 | | 11 | 0.494062 | 13.444098 | | 12 | 0.495016 | 13.470060 | | 13 | 0.507332 | 13.805196 | | 14 | 0.512027 | 13.932955 | | 15 | 0.523784 | 14.252893 | | 16 | 0.526000 | 14.313200 | | 17 | 0.534607 | 14.547409 | | 18 | 0.537555 | 14.627628 | | 19 | 0.551190 | 14.998643 | | 20 | 0.567055 | 15.430359 | | 21 | 0.589427 | 16.039135 | | 22 | 0.595722 | 16.210410 | | 23 | 0.614632 | 16.724986 | | 24 | 0.616660 | 16.780163 | | 25 | 0.633025 | 17.225494 | | 26 | 0.634183 | 17.257012 | | 27 | 0.634786 | 17.273420 | | 28 | 0.641619 | 17.459350 | | 29 | 0.657330 | 17.886861 | | 30 | 0.662056 | 18.015467 | | 31 | 0.686348 | 18.676488 | | 32 | 0.704137 | 19.160534 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 8.093152 eV -------------------------------- 5 -> 6 = -0.598271 5 -> 8 = -0.219268 5 -> 10 = 0.285363 5 -> 18 = -0.103748 -------------------------------- Excitation n. 2: 9.794779 eV -------------------------------- 5 -> 7 = -0.600967 5 -> 11 = -0.294765 5 -> 12 = -0.196197 5 -> 19 = 0.102253 -------------------------------- Excitation n. 3: 10.422526 eV -------------------------------- 4 -> 6 = 0.597453 4 -> 8 = 0.179670 4 -> 10 = -0.285889 4 -> 18 = 0.085214 5 -> 9 = -0.132100 -------------------------------- Excitation n. 4: 10.977524 eV -------------------------------- 5 -> 6 = -0.181484 5 -> 8 = 0.637076 5 -> 10 = 0.149753 5 -> 15 = 0.158193 5 -> 18 = 0.103349 -------------------------------- Excitation n. 5: 11.617669 eV -------------------------------- 4 -> 6 = 0.142911 4 -> 8 = -0.071195 4 -> 10 = -0.075222 5 -> 9 = 0.670954 5 -> 16 = 0.101583 -------------------------------- Excitation n. 6: 11.696253 eV -------------------------------- 5 -> 6 = -0.323131 5 -> 10 = -0.597671 5 -> 13 = 0.117341 5 -> 18 = 0.114508 5 -> 21 = -0.096186 -------------------------------- Excitation n. 7: 12.058620 eV -------------------------------- 5 -> 7 = 0.286213 5 -> 11 = -0.113337 5 -> 12 = -0.598542 5 -> 19 = 0.122555 5 -> 20 = -0.172855 -------------------------------- Excitation n. 8: 12.084803 eV -------------------------------- 4 -> 7 = -0.613699 4 -> 11 = -0.294249 4 -> 12 = -0.160269 4 -> 19 = 0.088630 -------------------------------- Excitation n. 9: 12.812789 eV -------------------------------- 5 -> 7 = -0.238208 5 -> 11 = 0.605988 5 -> 12 = -0.234802 5 -> 19 = -0.117201 -------------------------------- Excitation n. 10: 13.176504 eV -------------------------------- 4 -> 9 = 0.106369 5 -> 10 = 0.112649 5 -> 13 = 0.677563 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 13.576629 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 8.093152 8.006007 -0.087144 1.006915 2 9.794779 9.724323 -0.070456 1.005305 3 10.422526 10.351060 -0.071466 1.005776 4 10.977524 10.916437 -0.061087 1.005988 5 11.617669 11.567502 -0.050167 1.005701 6 11.696253 11.634996 -0.061257 1.004529 7 12.058620 11.949855 -0.108765 1.007495 8 12.084803 12.034126 -0.050677 1.004017 9 12.812789 12.774685 -0.038105 1.003622 10 13.176504 13.143674 -0.032830 1.002825 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: triplet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.299071 | 8.138130 | | 2 | 0.366277 | 9.966900 | | 3 | 0.377858 | 10.282043 | | 4 | 0.413434 | 11.250121 | | 5 | 0.415644 | 11.310252 | | 6 | 0.431702 | 11.747217 | | 7 | 0.445611 | 12.125695 | | 8 | 0.452284 | 12.307266 | | 9 | 0.477887 | 13.003963 | | 10 | 0.483377 | 13.153367 | | 11 | 0.487486 | 13.265173 | | 12 | 0.497618 | 13.540878 | | 13 | 0.505685 | 13.760377 | | 14 | 0.510808 | 13.899802 | | 15 | 0.512920 | 13.957266 | | 16 | 0.522407 | 14.215407 | | 17 | 0.524054 | 14.260224 | | 18 | 0.531002 | 14.449314 | | 19 | 0.557631 | 15.173911 | | 20 | 0.560172 | 15.243065 | | 21 | 0.583427 | 15.875847 | | 22 | 0.587364 | 15.982997 | | 23 | 0.606926 | 16.515299 | | 24 | 0.607832 | 16.539948 | | 25 | 0.632482 | 17.210719 | | 26 | 0.639474 | 17.400986 | | 27 | 0.647127 | 17.609210 | | 28 | 0.648638 | 17.650342 | | 29 | 0.651308 | 17.722986 | | 30 | 0.663894 | 18.065482 | | 31 | 0.682266 | 18.565411 | | 32 | 0.700678 | 19.066420 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 8.138130 eV -------------------------------- 5 -> 6 = -0.610815 5 -> 8 = -0.216373 5 -> 10 = 0.268499 5 -> 18 = -0.082583 -------------------------------- Excitation n. 2: 9.966900 eV -------------------------------- 5 -> 7 = 0.633827 5 -> 11 = 0.254716 5 -> 12 = 0.172019 -------------------------------- Excitation n. 3: 10.282043 eV -------------------------------- 4 -> 6 = -0.600557 4 -> 8 = -0.223761 4 -> 10 = 0.278468 4 -> 18 = -0.087602 -------------------------------- Excitation n. 4: 11.250121 eV -------------------------------- 5 -> 6 = 0.163207 5 -> 8 = -0.641363 5 -> 10 = -0.166785 5 -> 13 = 0.086254 5 -> 15 = -0.138527 -------------------------------- Excitation n. 5: 11.310252 eV -------------------------------- 5 -> 9 = -0.684548 5 -> 16 = -0.160686 -------------------------------- Excitation n. 6: 11.747217 eV -------------------------------- 5 -> 6 = -0.307429 5 -> 8 = 0.086155 5 -> 10 = -0.597559 5 -> 13 = 0.139284 5 -> 18 = 0.108502 5 -> 21 = -0.095394 -------------------------------- Excitation n. 7: 12.125695 eV -------------------------------- 4 -> 7 = -0.617488 4 -> 11 = -0.258764 4 -> 12 = -0.200359 -------------------------------- Excitation n. 8: 12.307266 eV -------------------------------- 5 -> 7 = -0.219097 5 -> 11 = 0.082056 5 -> 12 = 0.643805 5 -> 19 = -0.076065 5 -> 20 = 0.147469 -------------------------------- Excitation n. 9: 13.003963 eV -------------------------------- 5 -> 7 = 0.223587 5 -> 11 = -0.640260 5 -> 12 = 0.155191 5 -> 19 = 0.102806 -------------------------------- Excitation n. 10: 13.153367 eV -------------------------------- 5 -> 10 = 0.142099 5 -> 13 = 0.672485 5 -> 21 = -0.080639 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 13.576629 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 8.138130 7.984911 -0.153219 1.013578 2 9.966900 9.894329 -0.072571 1.007500 3 10.282043 10.133154 -0.148889 1.012298 4 11.250121 11.152950 -0.097171 1.013017 5 11.310252 11.141657 -0.168595 1.018470 6 11.747217 11.609918 -0.137298 1.010807 7 12.125695 12.036245 -0.089450 1.008129 8 12.307266 12.151053 -0.156213 1.013590 9 13.003963 12.919401 -0.084562 1.010013 10 13.153367 13.088749 -0.064619 1.006382 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.2663604418 Tr@BSE@G0W0 correlation energy (triplet) = -0.0444152746 Tr@BSE@G0W0 correlation energy = -0.3107757163 Tr@BSE@G0W0 total energy = -76.3717771232 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 46.891 seconds Total CPU time for QuAcK = 101.153 seconds