****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 7 Number of spin-down electron 7 Total number of electron 14 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 7.0000000000 Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200 Atom n. 2 Z = 7.0000000000 Atom coordinates: 0.0000000000 0.0000000000 1.0400863200 ------------------ Nuclear repulsion energy = 23.5557371815 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 14 ------------------ s-type shell with K = 8 Exponents Contraction 11420.0000000000 0.0005230000 1712.0000000000 0.0040450000 389.3000000000 0.0207750000 110.0000000000 0.0807270000 35.5700000000 0.2330740000 12.5400000000 0.4335010000 4.6440000000 0.3474720000 0.5118000000 -0.0085080000 s-type shell with K = 8 Exponents Contraction 11420.0000000000 -0.0001150000 1712.0000000000 -0.0008950000 389.3000000000 -0.0046240000 110.0000000000 -0.0185280000 35.5700000000 -0.0573390000 12.5400000000 -0.1320760000 4.6440000000 -0.1725100000 0.5118000000 0.5999440000 s-type shell with K = 1 Exponents Contraction 1.2930000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1787000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0576000000 1.0000000000 p-type shell with K = 3 Exponents Contraction 26.6300000000 0.0146700000 5.9480000000 0.0917640000 1.7420000000 0.2986830000 p-type shell with K = 1 Exponents Contraction 0.5550000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1725000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.0491000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.6540000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.4690000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.1510000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.0930000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 0.3640000000 1.0000000000 ------------------ Atom n. 2 number of shells 14 ------------------ s-type shell with K = 8 Exponents Contraction 11420.0000000000 0.0005230000 1712.0000000000 0.0040450000 389.3000000000 0.0207750000 110.0000000000 0.0807270000 35.5700000000 0.2330740000 12.5400000000 0.4335010000 4.6440000000 0.3474720000 0.5118000000 -0.0085080000 s-type shell with K = 8 Exponents Contraction 11420.0000000000 -0.0001150000 1712.0000000000 -0.0008950000 389.3000000000 -0.0046240000 110.0000000000 -0.0185280000 35.5700000000 -0.0573390000 12.5400000000 -0.1320760000 4.6440000000 -0.1725100000 0.5118000000 0.5999440000 s-type shell with K = 1 Exponents Contraction 1.2930000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1787000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0576000000 1.0000000000 p-type shell with K = 3 Exponents Contraction 26.6300000000 0.0146700000 5.9480000000 0.0917640000 1.7420000000 0.2986830000 p-type shell with K = 1 Exponents Contraction 0.5550000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1725000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.0491000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.6540000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.4690000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.1510000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.0930000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 0.3640000000 1.0000000000 ------------------ Number of shells 28 ------------------ ------------------ Number of basis functions 110 ------------------ Nuclear Coordinates (Angstrom) ------------------------------ ----------------------------------------------------------------------- Center Atomic Element Coordinates (Angstroms) Number X Y Z ----------------------------------------------------------------------- 1 7 N 0.000000 0.000000 -0.550390 2 7 N 0.000000 0.000000 0.550390 ----------------------------------------------------------------------- Nuclear repulsion : 23.555735477 Atomic Basis set ---------------- ----------------------------------------------------------------------- # Angular Coordinates (Bohr) Exponents Coefficients Momentum X Y Z ----------------------------------------------------------------------- 1-5 S 0.0000 0.0000 -1.0401 1.14200000e+04 5.23000000e-04 1.71200000e+03 4.04500000e-03 3.89300000e+02 2.07750000e-02 1.10000000e+02 8.07270000e-02 3.55700000e+01 2.33074000e-01 1.25400000e+01 4.33501000e-01 4.64400000e+00 3.47472000e-01 5.11800000e-01 -8.50800000e-03 1.14200000e+04 -1.15000000e-04 1.71200000e+03 -8.95000000e-04 3.89300000e+02 -4.62400000e-03 1.10000000e+02 -1.85280000e-02 3.55700000e+01 -5.73390000e-02 1.25400000e+01 -1.32076000e-01 4.64400000e+00 -1.72510000e-01 5.11800000e-01 5.99944000e-01 1.29300000e+00 1.00000000e+00 1.78700000e-01 1.00000000e+00 5.76000000e-02 1.00000000e+00 ----------------------------------------------------------------------- 6-17 P 0.0000 0.0000 -1.0401 2.66300000e+01 1.46700000e-02 5.94800000e+00 9.17640000e-02 1.74200000e+00 2.98683000e-01 5.55000000e-01 1.00000000e+00 1.72500000e-01 1.00000000e+00 4.91000000e-02 1.00000000e+00 ----------------------------------------------------------------------- 18-35 D 0.0000 0.0000 -1.0401 1.65400000e+00 1.00000000e+00 4.69000000e-01 1.00000000e+00 1.51000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 36-55 F 0.0000 0.0000 -1.0401 1.09300000e+00 1.00000000e+00 3.64000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 56-60 S 0.0000 0.0000 1.0401 1.14200000e+04 5.23000000e-04 1.71200000e+03 4.04500000e-03 3.89300000e+02 2.07750000e-02 1.10000000e+02 8.07270000e-02 3.55700000e+01 2.33074000e-01 1.25400000e+01 4.33501000e-01 4.64400000e+00 3.47472000e-01 5.11800000e-01 -8.50800000e-03 1.14200000e+04 -1.15000000e-04 1.71200000e+03 -8.95000000e-04 3.89300000e+02 -4.62400000e-03 1.10000000e+02 -1.85280000e-02 3.55700000e+01 -5.73390000e-02 1.25400000e+01 -1.32076000e-01 4.64400000e+00 -1.72510000e-01 5.11800000e-01 5.99944000e-01 1.29300000e+00 1.00000000e+00 1.78700000e-01 1.00000000e+00 5.76000000e-02 1.00000000e+00 ----------------------------------------------------------------------- 61-72 P 0.0000 0.0000 1.0401 2.66300000e+01 1.46700000e-02 5.94800000e+00 9.17640000e-02 1.74200000e+00 2.98683000e-01 5.55000000e-01 1.00000000e+00 1.72500000e-01 1.00000000e+00 4.91000000e-02 1.00000000e+00 ----------------------------------------------------------------------- 73-90 D 0.0000 0.0000 1.0401 1.65400000e+00 1.00000000e+00 4.69000000e-01 1.00000000e+00 1.51000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 91-110F 0.0000 0.0000 1.0401 1.09300000e+00 1.00000000e+00 3.64000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 406 significant shell pairs computed in 0.177026 seconds 1 2 3 4 5 8 11 14 17 23 29 35 45 55 56 57 58 59 60 63 66 69 72 78 84 90 100 Computed ERIs in 17.389604 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 6.365 seconds ************************************************ | Restricted Hartree-Fock calculation | ************************************************ ---------------------------------------------------- | RHF calculation | ---------------------------------------------------- | # | HF energy | Conv | HL Gap | ---------------------------------------------------- | 1 | -70.0472671895 | 1.502921 | 0.000848 | | 2 | -132.8271402910 | 1.229608 | 0.167258 | | 3 | -108.4876629063 | 0.143596 | 0.646515 | | 4 | -108.9861007309 | 0.022406 | 0.684473 | | 5 | -109.0217206132 | 0.010280 | 0.690036 | | 6 | -109.0178981593 | 0.003795 | 0.692765 | | 7 | -108.9897338456 | 0.000634 | 0.693675 | | 8 | -108.9851382961 | 0.000062 | 0.693746 | | 9 | -108.9849755036 | 0.000008 | 0.693748 | | 10 | -108.9849995544 | 0.000001 | 0.693749 | | 11 | -108.9849977582 | 0.000000 | 0.693749 | | 12 | -108.9849986565 | 0.000000 | 0.693749 | ---------------------------------------------------- ----------------------------------------- Summary ----------------------------------------- One-electron energy = -194.1277668560 Kinetic energy = 108.7341153514 Potential energy = -302.8618822074 ----------------------------------------- Two-electron energy = 61.5870310180 Coulomb energy = 74.6849944022 Exchange energy = -13.0979633842 ----------------------------------------- Electronic energy = -132.5407358380 Nuclear repulsion = 23.5557371815 Hartree-Fock energy = -108.9849986565 ----------------------------------------- HF HOMO energy (eV) = -16.677647 HF LUMO energy (eV) = 2.200228 HF HOMO-LUMO gap (eV) = 18.877875 ----------------------------------------- --------------------------------------- MO coefficients --------------------------------------- 1 2 3 4 5 1 -0.70441585 0.70496233 0.02130615 0.00031984 -0.00724948 2 0.00823022 -0.00814034 -0.61671807 0.64343785 -0.25160444 3 -0.03385036 0.03468288 -0.09034334 0.09495691 -0.03567655 4 0.00927734 -0.07177063 -0.10058321 0.48047594 -0.24534583 5 0.00124032 -0.00485397 0.00213115 0.11592231 -0.03533199 6 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 82 2.72667547 -4.39214278 -0.35274669 -1.93358687 1.07596932 83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 84 2.12511199 -4.00258273 0.12867739 -6.30398201 -9.26838580 85 0.79735233 -2.27553779 4.08079450 0.25118694 4.17760200 86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 88 0.79735233 -2.27553779 4.08079450 0.25118694 4.17760200 89 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 90 0.29441856 -1.40418575 9.20702423 -2.41543388 7.63639471 91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 92 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 93 -0.92242797 -0.62181922 2.75500571 -1.37664152 -0.94276041 94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 98 -0.92242797 -0.62181922 2.75500571 -1.37664152 -0.94276041 99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 100 -1.52035769 -1.53408127 7.30625160 -2.36206887 -0.27765361 101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 103 -0.46702533 -0.38066522 3.98932767 -0.85470438 2.91357390 104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 107 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 108 -0.46702533 -0.38066522 3.98932767 -0.85470438 2.91357390 109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 110 -0.70477559 -1.09737167 7.98618154 1.64940100 9.14666971 --------------------------------------- MO energies --------------------------------------- 1 1 -15.68522336 2 -15.68174599 3 -1.46971459 4 -0.78036303 5 -0.63402091 6 -0.61289222 7 -0.61289222 8 0.08085688 9 0.09200276 10 0.11661731 11 0.11661731 12 0.11669662 13 0.11669662 14 0.15638855 15 0.20585267 16 0.20585267 17 0.24179554 18 0.40891716 19 0.41366094 20 0.41366094 21 0.43228148 22 0.48356994 23 0.51593134 24 0.51593134 25 0.57511646 26 0.57511646 27 0.58223861 28 0.58223861 29 0.59462716 30 0.59462716 31 0.60855120 32 0.82471769 33 0.82595870 34 0.82595870 35 0.83272618 36 1.13623430 37 1.23811665 38 1.34213855 39 1.34213855 40 1.37209252 41 1.37209252 42 1.44252512 43 1.44512720 44 1.44512720 45 1.44753430 46 1.44753430 47 1.45140925 48 1.49982062 49 1.49982062 50 1.57148850 51 1.57148850 52 1.70267909 53 1.70267909 54 1.71981439 55 1.71981439 56 1.91740150 57 1.91740150 58 1.93013483 59 2.02299094 60 2.10797540 61 2.15850939 62 2.15850939 63 2.31449512 64 2.31449512 65 2.54719519 66 2.70772252 67 2.86725467 68 2.86725467 69 3.67848609 70 3.96847804 71 4.12270904 72 4.12270904 73 4.35349629 74 4.39827653 75 4.39827653 76 4.53833071 77 4.53833071 78 4.54909132 79 4.54909132 80 4.66272328 81 4.66272328 82 5.04131863 83 5.04131863 84 5.07575604 85 5.07575604 86 5.12529955 87 5.15643353 88 5.15643353 89 5.35807047 90 5.59119363 91 5.59119363 92 5.67314777 93 5.67314777 94 5.74010305 95 5.74010305 96 5.90557041 97 6.68076232 98 6.86512251 99 6.86512251 100 7.37512360 101 9.64076093 102 9.64076093 103 10.52553836 104 11.47401323 105 11.47401323 106 12.33172997 107 12.82443830 108 13.74457742 109 15.42106757 110 36.53373620 Total CPU time for RHF = 2.068 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 51.837 seconds ************************************************ | One-shot G0W0 calculation | ************************************************ *** Quasiparticle energies obtained by linearization *** ------------------------------------------------------------- | RPA@G0W0 calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.694322 | 18.893462 | | 2 | 0.694322 | 18.893462 | | 3 | 0.707311 | 19.246903 | | 4 | 0.707311 | 19.246903 | | 5 | 0.716626 | 19.500378 | | 6 | 0.729510 | 19.850965 | | 7 | 0.729589 | 19.853123 | | 8 | 0.730852 | 19.887502 | | 9 | 0.731916 | 19.916451 | | 10 | 0.731916 | 19.916451 | | 11 | 0.742522 | 20.205066 | | 12 | 0.742522 | 20.205066 | | 13 | 0.749568 | 20.396778 | | 14 | 0.752465 | 20.475608 | | 15 | 0.752465 | 20.475608 | | 16 | 0.760304 | 20.688925 | | 17 | 0.767558 | 20.886329 | | 18 | 0.767558 | 20.886329 | | 19 | 0.771953 | 21.005918 | | 20 | 0.771953 | 21.005918 | | 21 | 0.792690 | 21.570181 | | 22 | 0.818745 | 22.279183 | | 23 | 0.848443 | 23.087302 | | 24 | 0.848443 | 23.087302 | | 25 | 0.856036 | 23.293932 | | 26 | 0.856036 | 23.293932 | | 27 | 0.863924 | 23.508558 | | 28 | 0.873565 | 23.770909 | | 29 | 0.875541 | 23.824677 | | 30 | 0.875541 | 23.824677 | | 31 | 0.881722 | 23.992874 | | 32 | 0.898977 | 24.462405 | ------------------------------------------------------------- ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | ------------------------------------------------------------------------------- | 1 | -426.816668 | 13.476019 | 0.822632 | -415.730865 | | 2 | -426.722044 | 13.587789 | 0.807754 | -415.746452 | | 3 | -39.992971 | 4.648540 | 0.666868 | -36.893008 | | 4 | -21.234760 | 1.489150 | 0.908443 | -19.881951 | | 5 | -17.252588 | 0.963219 | 0.926916 | -16.359764 | | 6 | -16.677647 | -0.446624 | 0.939236 | -17.097133 | | 7 | -16.677647 | -0.446624 | 0.939236 | -17.097133 | | 8 | 2.200228 | -0.099669 | 0.997000 | 2.100858 | | 9 | 2.503523 | -0.204815 | 0.993417 | 2.300056 | | 10 | 3.173319 | -0.583197 | 0.977854 | 2.603037 | | 11 | 3.173319 | -0.583197 | 0.977854 | 2.603037 | | 12 | 3.175477 | -0.182307 | 0.995155 | 2.994053 | | 13 | 3.175477 | -0.182307 | 0.995155 | 2.994053 | | 14 | 4.255549 | -0.155538 | 0.995840 | 4.100658 | | 15 | 5.601536 | -0.929888 | 0.967551 | 4.701823 | | 16 | 5.601536 | -0.929888 | 0.967551 | 4.701823 | | 17 | 6.579592 | -0.203717 | 0.994041 | 6.377089 | | 18 | 11.127203 | -0.406999 | 0.988801 | 10.724761 | | 19 | 11.256288 | -0.595748 | 0.984632 | 10.669695 | | 20 | 11.256288 | -0.595748 | 0.984632 | 10.669695 | | 21 | 11.762978 | -0.661011 | 0.981591 | 11.114136 | | 22 | 13.158608 | -0.588834 | 0.984589 | 12.578848 | | 23 | 14.039207 | -0.791013 | 0.979240 | 13.264615 | | 24 | 14.039207 | -0.791013 | 0.979240 | 13.264615 | | 25 | 15.649716 | -0.983868 | 0.969096 | 14.696254 | | 26 | 15.649716 | -0.983868 | 0.969096 | 14.696254 | | 27 | 15.843519 | -0.503694 | 0.983820 | 15.347976 | | 28 | 15.843519 | -0.503694 | 0.983820 | 15.347976 | | 29 | 16.180629 | -0.736282 | 0.977305 | 15.461057 | | 30 | 16.180629 | -0.736282 | 0.977305 | 15.461057 | | 31 | 16.559522 | -0.588396 | 0.980765 | 15.982443 | | 32 | 22.441711 | -0.583255 | 0.960659 | 21.881402 | | 33 | 22.475481 | -0.772075 | 0.919807 | 21.765321 | | 34 | 22.475481 | -0.772075 | 0.919807 | 21.765321 | | 35 | 22.659633 | -1.609802 | 0.887851 | 21.230369 | | 36 | 30.918510 | -2.038052 | 0.734428 | 29.421708 | | 37 | 33.690870 | -1.563747 | 0.676922 | 32.632335 | | 38 | 36.521450 | -1.804905 | 0.620525 | 35.401461 | | 39 | 36.521450 | -1.804905 | 0.620525 | 35.401461 | | 40 | 37.336539 | -1.613878 | 0.658298 | 36.274126 | | 41 | 37.336539 | -1.613878 | 0.658298 | 36.274126 | | 42 | 39.253108 | -1.674309 | 0.639834 | 38.181827 | | 43 | 39.323914 | -1.728149 | 0.509363 | 38.443659 | | 44 | 39.323914 | -1.728149 | 0.509363 | 38.443659 | | 45 | 39.389415 | -2.919058 | 0.172161 | 38.886868 | | 46 | 39.389415 | -2.919058 | 0.172161 | 38.886868 | | 47 | 39.494857 | -2.066857 | 0.261400 | 38.954582 | | 48 | 40.812198 | -4.454121 | 0.144338 | 40.169301 | | 49 | 40.812198 | -4.454121 | 0.144338 | 40.169301 | | 50 | 42.762380 | -1.832831 | 0.331898 | 42.154068 | | 51 | 42.762380 | -1.832831 | 0.331898 | 42.154068 | | 52 | 46.332258 | -2.119127 | 0.163540 | 45.985696 | | 53 | 46.332258 | -2.119127 | 0.163540 | 45.985696 | | 54 | 46.798533 | 0.194602 | 0.148184 | 46.827370 | | 55 | 46.798533 | 0.194602 | 0.148184 | 46.827370 | | 56 | 52.175152 | -1.222931 | 0.194773 | 51.936958 | | 57 | 52.175152 | -1.222931 | 0.194773 | 51.936958 | | 58 | 52.521644 | -1.347246 | 0.305549 | 52.109994 | | 59 | 55.048387 | -2.111087 | 0.174947 | 54.679059 | | 60 | 57.360932 | -0.774863 | 0.579991 | 56.911518 | | 61 | 58.736032 | -2.033595 | 0.284453 | 58.157570 | | 62 | 58.736032 | -2.033595 | 0.284453 | 58.157570 | | 63 | 62.980620 | -5.557169 | 0.119453 | 62.316802 | | 64 | 62.980620 | -5.557169 | 0.119453 | 62.316802 | | 65 | 69.312712 | -2.124296 | 0.265645 | 68.748402 | | 66 | 73.680883 | 0.931164 | 0.050072 | 73.727508 | | 67 | 78.021974 | -0.666053 | 0.104890 | 77.952111 | | 68 | 78.021974 | -0.666053 | 0.104890 | 77.952111 | | 69 | 100.096705 | -0.444554 | 0.085262 | 100.058802 | | 70 | 107.987788 | -2.026192 | 0.101144 | 107.782851 | | 71 | 112.184627 | -4.314845 | 0.137925 | 111.589502 | | 72 | 112.184627 | -4.314845 | 0.137925 | 111.589502 | | 73 | 118.464668 | -5.266230 | 0.132925 | 117.764656 | | 74 | 119.683200 | -1.202676 | 0.064162 | 119.606034 | | 75 | 119.683200 | -1.202676 | 0.064162 | 119.606034 | | 76 | 123.494269 | -0.610458 | 0.251665 | 123.340638 | | 77 | 123.494269 | -0.610458 | 0.251665 | 123.340638 | | 78 | 123.787080 | 5.243624 | 0.040222 | 123.997990 | | 79 | 123.787080 | 5.243624 | 0.040222 | 123.997990 | | 80 | 126.879163 | 1.939598 | 0.057852 | 126.991372 | | 81 | 126.879163 | 1.939598 | 0.057852 | 126.991372 | | 82 | 137.181267 | -2.469998 | 0.567200 | 135.780286 | | 83 | 137.181267 | -2.469998 | 0.567200 | 135.780286 | | 84 | 138.118357 | -2.848771 | 0.235945 | 137.446203 | | 85 | 138.118357 | -2.848771 | 0.235945 | 137.446203 | | 86 | 139.466505 | -3.747539 | 0.146522 | 138.917409 | | 87 | 140.313703 | -3.101585 | 0.283440 | 139.434590 | | 88 | 140.313703 | -3.101585 | 0.283440 | 139.434590 | | 89 | 145.800524 | -25.279674 | 0.008585 | 145.583486 | | 90 | 152.144128 | -2.338379 | 0.126024 | 151.849437 | | 91 | 152.144128 | -2.338379 | 0.126024 | 151.849437 | | 92 | 154.374214 | -3.934425 | 0.144364 | 153.806224 | | 93 | 154.374214 | -3.934425 | 0.144364 | 153.806224 | | 94 | 156.196160 | 2.325498 | 0.111493 | 156.455437 | | 95 | 156.196160 | 2.325498 | 0.111493 | 156.455437 | | 96 | 160.698756 | -4.373831 | 0.057707 | 160.446358 | | 97 | 181.792802 | 10.208681 | 0.015761 | 181.953701 | | 98 | 186.809499 | -6.590388 | 0.055532 | 186.443518 | | 99 | 186.809499 | -6.590388 | 0.055532 | 186.443518 | | 100 | 200.687335 | -2.460275 | 0.045144 | 200.576269 | | 101 | 262.338467 | -1.446405 | 0.190781 | 262.062521 | | 102 | 262.338467 | -1.446405 | 0.190781 | 262.062521 | | 103 | 286.414487 | -0.431897 | 0.276770 | 286.294951 | | 104 | 312.223803 | -5.040249 | 0.118550 | 311.626283 | | 105 | 312.223803 | -5.040249 | 0.118550 | 311.626283 | | 106 | 335.563465 | -2.873760 | 0.553523 | 333.972773 | | 107 | 348.970741 | -4.660860 | 0.470640 | 346.777155 | | 108 | 374.009002 | -1.099624 | 0.457246 | 373.506203 | | 109 | 419.628623 | -1.533202 | 0.383430 | 419.040746 | | 110 | 994.133598 | -3.647949 | 0.636008 | 991.813473 | ------------------------------------------------------------------------------- G0W0 HOMO energy (eV): -17.097133 G0W0 LUMO energy (eV): 2.100858 G0W0 HOMO-LUMO gap (eV): 19.197991 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@RPA@G0W0 correlation energy (singlet) = -0.4937853558 Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 Tr@RPA@G0W0 correlation energy = -0.4937853558 Tr@RPA@G0W0 total energy = -109.4787840123 ------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.371413 | 10.106657 | | 2 | 0.382767 | 10.415608 | | 3 | 0.382767 | 10.415608 | | 4 | 0.395136 | 10.752204 | | 5 | 0.395136 | 10.752204 | | 6 | 0.499625 | 13.595489 | | 7 | 0.513649 | 13.977102 | | 8 | 0.513649 | 13.977102 | | 9 | 0.513722 | 13.979075 | | 10 | 0.523437 | 14.243450 | | 11 | 0.523437 | 14.243450 | | 12 | 0.541584 | 14.737249 | | 13 | 0.545867 | 14.853810 | | 14 | 0.545867 | 14.853810 | | 15 | 0.547935 | 14.910078 | | 16 | 0.548769 | 14.932770 | | 17 | 0.548769 | 14.932770 | | 18 | 0.553800 | 15.069657 | | 19 | 0.553800 | 15.069657 | | 20 | 0.557224 | 15.162830 | | 21 | 0.573244 | 15.598773 | | 22 | 0.573244 | 15.598773 | | 23 | 0.575021 | 15.647113 | | 24 | 0.600313 | 16.335362 | | 25 | 0.600313 | 16.335362 | | 26 | 0.602134 | 16.384912 | | 27 | 0.602134 | 16.384912 | | 28 | 0.602406 | 16.392304 | | 29 | 0.614806 | 16.729718 | | 30 | 0.653629 | 17.786144 | | 31 | 0.653629 | 17.786144 | | 32 | 0.654789 | 17.817709 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 10.106657 eV -------------------------------- 6 -> 11 = 0.382459 6 -> 16 = -0.316477 7 -> 10 = -0.382459 7 -> 15 = -0.316477 -------------------------------- Excitation n. 2: 10.415608 eV -------------------------------- 5 -> 10 = -0.558134 5 -> 15 = -0.425825 -------------------------------- Excitation n. 3: 10.415608 eV -------------------------------- 5 -> 11 = 0.558134 5 -> 16 = -0.425825 -------------------------------- Excitation n. 4: 10.752204 eV -------------------------------- 6 -> 10 = 0.168474 6 -> 11 = -0.354109 6 -> 15 = 0.131653 6 -> 16 = 0.276243 7 -> 10 = -0.354109 7 -> 11 = -0.168474 7 -> 15 = -0.276243 7 -> 16 = 0.131653 -------------------------------- Excitation n. 5: 10.752204 eV -------------------------------- 6 -> 10 = -0.354109 6 -> 11 = -0.168474 6 -> 15 = -0.276243 6 -> 16 = 0.131653 7 -> 10 = -0.168474 7 -> 11 = 0.354109 7 -> 15 = -0.131653 7 -> 16 = -0.276243 -------------------------------- Excitation n. 6: 13.595489 eV -------------------------------- 5 -> 9 = -0.677970 5 -> 14 = -0.161774 5 -> 21 = -0.090594 -------------------------------- Excitation n. 7: 13.977102 eV -------------------------------- 5 -> 13 = -0.204654 7 -> 9 = 0.640025 7 -> 14 = 0.184864 7 -> 21 = 0.110256 -------------------------------- Excitation n. 8: 13.977102 eV -------------------------------- 5 -> 12 = -0.204654 6 -> 9 = -0.640025 6 -> 14 = -0.184864 6 -> 21 = -0.110256 -------------------------------- Excitation n. 9: 13.979075 eV -------------------------------- 4 -> 9 = -0.130913 5 -> 8 = 0.625217 5 -> 17 = -0.165571 6 -> 10 = 0.166825 7 -> 11 = 0.166825 -------------------------------- Excitation n. 10: 14.243450 eV -------------------------------- 5 -> 12 = -0.667509 5 -> 23 = 0.092701 6 -> 9 = 0.195623 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 19.197991 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 10.106657 9.655620 -0.451036 1.029347 2 10.415608 9.991963 -0.423645 1.030919 3 10.415608 9.991963 -0.423645 1.030919 4 10.752204 10.330634 -0.421570 1.030477 5 10.752204 10.330634 -0.421570 1.030477 6 13.595489 13.569422 -0.026068 1.003415 7 13.977102 13.936271 -0.040831 1.004492 8 13.977102 13.936271 -0.040831 1.004492 9 13.979075 13.912513 -0.066562 1.007646 10 14.243450 14.214166 -0.029285 1.002478 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: triplet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.294900 | 8.024647 | | 2 | 0.318178 | 8.658054 | | 3 | 0.318178 | 8.658054 | | 4 | 0.332316 | 9.042770 | | 5 | 0.332316 | 9.042770 | | 6 | 0.371413 | 10.106657 | | 7 | 0.440157 | 11.977287 | | 8 | 0.440157 | 11.977287 | | 9 | 0.474664 | 12.916274 | | 10 | 0.502425 | 13.671682 | | 11 | 0.502425 | 13.671682 | | 12 | 0.506796 | 13.790628 | | 13 | 0.521814 | 14.199274 | | 14 | 0.521814 | 14.199274 | | 15 | 0.534939 | 14.556428 | | 16 | 0.540651 | 14.711858 | | 17 | 0.540651 | 14.711858 | | 18 | 0.544992 | 14.829997 | | 19 | 0.544992 | 14.829997 | | 20 | 0.547935 | 14.910078 | | 21 | 0.562144 | 15.296730 | | 22 | 0.569616 | 15.500027 | | 23 | 0.569616 | 15.500027 | | 24 | 0.592441 | 16.121137 | | 25 | 0.594557 | 16.178709 | | 26 | 0.594557 | 16.178709 | | 27 | 0.598244 | 16.279060 | | 28 | 0.598244 | 16.279060 | | 29 | 0.602406 | 16.392304 | | 30 | 0.609678 | 16.590177 | | 31 | 0.647436 | 17.617626 | | 32 | 0.650368 | 17.697419 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 8.024647 eV -------------------------------- 6 -> 10 = 0.365580 6 -> 15 = 0.335491 6 -> 25 = -0.079281 7 -> 11 = 0.365580 7 -> 16 = -0.335491 7 -> 26 = 0.079281 -------------------------------- Excitation n. 2: 8.658054 eV -------------------------------- 5 -> 10 = -0.534012 5 -> 15 = -0.454463 5 -> 25 = 0.081967 -------------------------------- Excitation n. 3: 8.658054 eV -------------------------------- 5 -> 11 = -0.534012 5 -> 16 = 0.454463 5 -> 26 = -0.081967 -------------------------------- Excitation n. 4: 9.042770 eV -------------------------------- 6 -> 10 = 0.371392 6 -> 15 = 0.325444 7 -> 11 = -0.371392 7 -> 16 = 0.325444 -------------------------------- Excitation n. 5: 9.042770 eV -------------------------------- 6 -> 11 = -0.371392 6 -> 16 = 0.325444 7 -> 10 = -0.371392 7 -> 15 = -0.325444 -------------------------------- Excitation n. 6: 10.106657 eV -------------------------------- 6 -> 11 = -0.382459 6 -> 16 = 0.316477 7 -> 10 = 0.382459 7 -> 15 = 0.316477 -------------------------------- Excitation n. 7: 11.977287 eV -------------------------------- 4 -> 10 = 0.528526 4 -> 15 = 0.455215 4 -> 25 = -0.083779 -------------------------------- Excitation n. 8: 11.977287 eV -------------------------------- 4 -> 11 = 0.528526 4 -> 16 = -0.455215 4 -> 26 = 0.083779 -------------------------------- Excitation n. 9: 12.916274 eV -------------------------------- 4 -> 8 = 0.071908 5 -> 9 = -0.655723 5 -> 14 = -0.150386 5 -> 21 = -0.148272 6 -> 12 = -0.084474 7 -> 13 = 0.084474 -------------------------------- Excitation n. 10: 13.671682 eV -------------------------------- 5 -> 13 = 0.287615 7 -> 9 = -0.589119 7 -> 14 = -0.206480 7 -> 21 = -0.133600 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 19.197991 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 8.024647 7.380284 -0.644363 1.032059 2 8.658054 8.101882 -0.556172 1.031096 3 8.658054 8.101882 -0.556172 1.031096 4 9.042770 8.480323 -0.562447 1.030899 5 9.042770 8.480323 -0.562447 1.030899 6 10.106657 9.655620 -0.451036 1.029347 7 11.977287 11.421282 -0.556004 1.030457 8 11.977287 11.421282 -0.556004 1.030457 9 12.916274 12.815112 -0.101163 1.007718 10 13.671682 13.609214 -0.062468 1.005589 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.3869875761 Tr@BSE@G0W0 correlation energy (triplet) = -0.0921289071 Tr@BSE@G0W0 correlation energy = -0.4791164832 Tr@BSE@G0W0 total energy = -109.4641151397 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 203.362 seconds Total CPU time for QuAcK = 264.763 seconds