****************************************************************************************** * 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 6 ------------------ s-type shell with K = 9 Exponents Contraction 9046.0000000000 0.0007000000 1357.0000000000 0.0053890000 309.3000000000 0.0274060000 87.7300000000 0.1032070000 28.5600000000 0.2787230000 10.2100000000 0.4485400000 3.8380000000 0.2782380000 0.7466000000 0.0154400000 0.2248000000 -0.0028640000 s-type shell with K = 9 Exponents Contraction 9046.0000000000 -0.0001530000 1357.0000000000 -0.0012080000 309.3000000000 -0.0059920000 87.7300000000 -0.0245440000 28.5600000000 -0.0674590000 10.2100000000 -0.1580780000 3.8380000000 -0.1218310000 0.7466000000 0.5490030000 0.2248000000 0.5788150000 s-type shell with K = 1 Exponents Contraction 0.2248000000 1.0000000000 p-type shell with K = 4 Exponents Contraction 13.5500000000 0.0399190000 2.9170000000 0.2171690000 0.7973000000 0.5103190000 0.2185000000 0.4622140000 p-type shell with K = 1 Exponents Contraction 0.2185000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.8170000000 1.0000000000 ------------------ Atom n. 2 number of shells 6 ------------------ s-type shell with K = 9 Exponents Contraction 9046.0000000000 0.0007000000 1357.0000000000 0.0053890000 309.3000000000 0.0274060000 87.7300000000 0.1032070000 28.5600000000 0.2787230000 10.2100000000 0.4485400000 3.8380000000 0.2782380000 0.7466000000 0.0154400000 0.2248000000 -0.0028640000 s-type shell with K = 9 Exponents Contraction 9046.0000000000 -0.0001530000 1357.0000000000 -0.0012080000 309.3000000000 -0.0059920000 87.7300000000 -0.0245440000 28.5600000000 -0.0674590000 10.2100000000 -0.1580780000 3.8380000000 -0.1218310000 0.7466000000 0.5490030000 0.2248000000 0.5788150000 s-type shell with K = 1 Exponents Contraction 0.2248000000 1.0000000000 p-type shell with K = 4 Exponents Contraction 13.5500000000 0.0399190000 2.9170000000 0.2171690000 0.7973000000 0.5103190000 0.2185000000 0.4622140000 p-type shell with K = 1 Exponents Contraction 0.2185000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.8170000000 1.0000000000 ------------------ Number of shells 12 ------------------ ------------------ Number of basis functions 30 ------------------ 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 ----------------------------------------------------------------------- 1-3 S 0.0000 0.0000 -1.0401 9.04600000e+03 7.00000000e-04 1.35700000e+03 5.38900000e-03 3.09300000e+02 2.74060000e-02 8.77300000e+01 1.03207000e-01 2.85600000e+01 2.78723000e-01 1.02100000e+01 4.48540000e-01 3.83800000e+00 2.78238000e-01 7.46600000e-01 1.54400000e-02 9.04600000e+03 -1.53000000e-04 1.35700000e+03 -1.20800000e-03 3.09300000e+02 -5.99200000e-03 8.77300000e+01 -2.45440000e-02 2.85600000e+01 -6.74590000e-02 1.02100000e+01 -1.58078000e-01 3.83800000e+00 -1.21831000e-01 7.46600000e-01 5.49003000e-01 2.24800000e-01 1.00000000e+00 ----------------------------------------------------------------------- 4-9 P 0.0000 0.0000 -1.0401 1.35500000e+01 3.99190000e-02 2.91700000e+00 2.17169000e-01 7.97300000e-01 5.10319000e-01 2.18500000e-01 1.00000000e+00 ----------------------------------------------------------------------- 10-15 D 0.0000 0.0000 -1.0401 8.17000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 16-18 S 0.0000 0.0000 1.0401 9.04600000e+03 7.00000000e-04 1.35700000e+03 5.38900000e-03 3.09300000e+02 2.74060000e-02 8.77300000e+01 1.03207000e-01 2.85600000e+01 2.78723000e-01 1.02100000e+01 4.48540000e-01 3.83800000e+00 2.78238000e-01 7.46600000e-01 1.54400000e-02 9.04600000e+03 -1.53000000e-04 1.35700000e+03 -1.20800000e-03 3.09300000e+02 -5.99200000e-03 8.77300000e+01 -2.45440000e-02 2.85600000e+01 -6.74590000e-02 1.02100000e+01 -1.58078000e-01 3.83800000e+00 -1.21831000e-01 7.46600000e-01 5.49003000e-01 2.24800000e-01 1.00000000e+00 ----------------------------------------------------------------------- 19-24 P 0.0000 0.0000 1.0401 1.35500000e+01 3.99190000e-02 2.91700000e+00 2.17169000e-01 7.97300000e-01 5.10319000e-01 2.18500000e-01 1.00000000e+00 ----------------------------------------------------------------------- 25-30 D 0.0000 0.0000 1.0401 8.17000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 78 significant shell pairs computed in 0.019387 seconds 1 2 3 6 9 15 16 17 18 21 24 Computed ERIs in 0.392690 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.047 seconds ************************************************ | Restricted Hartree-Fock calculation | ************************************************ ---------------------------------------------------- | RHF calculation | ---------------------------------------------------- | # | HF energy | Conv | HL Gap | ---------------------------------------------------- | 1 | -92.9023687019 | 0.751668 | 0.092337 | | 2 | -113.5375776319 | 0.632986 | 0.372557 | | 3 | -109.8782984201 | 0.145746 | 0.797569 | | 4 | -108.9939130391 | 0.016308 | 0.781968 | | 5 | -108.9241494992 | 0.005439 | 0.779760 | | 6 | -108.9576836562 | 0.000887 | 0.780725 | | 7 | -108.9547815621 | 0.000082 | 0.780709 | | 8 | -108.9542669148 | 0.000012 | 0.780703 | | 9 | -108.9542870831 | 0.000001 | 0.780703 | | 10 | -108.9542868224 | 0.000000 | 0.780703 | ---------------------------------------------------- ----------------------------------------- Summary ----------------------------------------- One-electron energy = -194.1005645596 Kinetic energy = 108.6366323055 Potential energy = -302.7371968651 ----------------------------------------- Two-electron energy = 61.5905405556 Coulomb energy = 74.6904696594 Exchange energy = -13.0999291037 ----------------------------------------- Electronic energy = -132.5100240039 Nuclear repulsion = 23.5557371815 Hartree-Fock energy = -108.9542868224 ----------------------------------------- HF HOMO energy (eV) = -16.522192 HF LUMO energy (eV) = 4.721827 HF HOMO-LUMO gap (eV) = 21.244019 ----------------------------------------- --------------------------------------- MO coefficients --------------------------------------- 1 2 3 4 5 1 0.70707804 -0.70783246 -0.00841069 -0.00257335 0.01194991 2 0.00291526 -0.00352259 0.66149843 -0.65339182 -0.19775491 3 -0.00014386 0.00181528 0.18930499 -0.43593105 -0.34111100 4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00214555 -0.00310059 0.31990467 0.31933405 0.66944746 7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 -0.00044019 0.00051728 0.03578907 0.10943578 0.21229529 10 -0.00139982 0.00122397 -0.01036163 -0.00397856 -0.00533091 11 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -0.00139982 0.00122397 -0.01036163 -0.00397856 -0.00533090 14 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15 -0.00073272 -0.00043220 0.03194192 0.01698019 0.03128664 16 0.70707804 0.70783246 -0.00841069 0.00257335 0.01194991 17 0.00291526 0.00352259 0.66149843 0.65339182 -0.19775491 18 -0.00014386 -0.00181528 0.18930499 0.43593105 -0.34111100 19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 21 -0.00214555 -0.00310059 -0.31990467 0.31933405 -0.66944746 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 24 0.00044019 0.00051728 -0.03578907 0.10943578 -0.21229529 25 -0.00139982 -0.00122397 -0.01036163 0.00397856 -0.00533091 26 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 -0.00139982 -0.00122397 -0.01036163 0.00397856 -0.00533090 29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 30 -0.00073272 0.00043220 0.03194192 -0.01698019 0.03128664 6 7 8 9 10 1 0.00000000 0.00000000 0.00000000 0.00000000 0.01923584 2 0.00000000 0.00000000 0.00000000 0.00000000 -0.35523935 3 0.00000000 0.00000000 0.00000000 0.00000000 -3.76494803 4 -0.54190098 -0.31953812 0.54426144 -0.32093332 0.00000000 5 -0.31953812 0.54190097 0.32093332 0.54426144 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.09608215 7 -0.22182143 -0.13079955 0.58110778 -0.34266041 0.00000000 8 -0.13079955 0.22182143 0.34266041 0.58110778 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 -2.57362377 10 0.00000000 0.00000000 0.00000000 0.00000000 0.00709460 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 -0.04082805 -0.02407473 -0.01126601 0.00664320 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 0.00709460 14 -0.02407473 0.04082805 -0.00664320 -0.01126601 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 -0.08057031 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.01923584 17 0.00000000 0.00000000 0.00000000 0.00000000 0.35523935 18 0.00000000 0.00000000 0.00000000 0.00000000 3.76494803 19 -0.54190098 -0.31953812 -0.54426144 0.32093332 0.00000000 20 -0.31953812 0.54190097 -0.32093332 -0.54426144 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 -0.09608215 22 -0.22182143 -0.13079955 -0.58110778 0.34266041 0.00000000 23 -0.13079955 0.22182143 -0.34266041 -0.58110778 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -2.57362377 25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00709460 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.04082805 0.02407473 -0.01126601 0.00664320 0.00000000 28 0.00000000 0.00000000 0.00000000 0.00000000 -0.00709460 29 0.02407473 -0.04082805 -0.00664320 -0.01126601 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.08057031 11 12 13 14 15 1 -0.28566531 0.00000000 0.00000000 0.31500449 0.00000000 2 -1.09754018 0.00000000 0.00000000 1.38047691 0.00000000 3 0.47151176 0.00000000 0.00000000 -1.06255116 0.00000000 4 0.00000000 -0.81752972 0.48206100 0.00000000 -0.93095063 5 0.00000000 -0.48206100 -0.81752972 0.00000000 -0.54894073 6 -0.48767162 0.00000000 0.00000000 -0.61885137 0.00000000 7 0.00000000 0.53409614 -0.31493279 0.00000000 0.99527022 8 0.00000000 0.31493279 0.53409614 0.00000000 0.58686717 9 0.83409007 0.00000000 0.00000000 0.48018006 0.00000000 10 -0.07539252 0.00000000 0.00000000 0.16667999 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 -0.08907732 0.05252494 0.00000000 0.05820003 13 -0.07539252 0.00000000 0.00000000 0.16667998 0.00000000 14 0.00000000 -0.05252494 -0.08907732 0.00000000 0.03431800 15 -0.18349916 0.00000000 0.00000000 0.17270357 0.00000000 16 -0.28566531 0.00000000 0.00000000 0.31500449 0.00000000 17 -1.09754018 0.00000000 0.00000000 1.38047691 0.00000000 18 0.47151176 0.00000000 0.00000000 -1.06255116 0.00000000 19 0.00000000 -0.81752972 0.48206100 0.00000000 0.93095063 20 0.00000000 -0.48206100 -0.81752972 0.00000000 0.54894073 21 0.48767162 0.00000000 0.00000000 0.61885137 0.00000000 22 0.00000000 0.53409614 -0.31493279 0.00000000 -0.99527022 23 0.00000000 0.31493279 0.53409614 0.00000000 -0.58686717 24 -0.83409007 0.00000000 0.00000000 -0.48018006 0.00000000 25 -0.07539252 0.00000000 0.00000000 0.16667999 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.08907732 -0.05252494 0.00000000 0.05820003 28 -0.07539252 0.00000000 0.00000000 0.16667998 0.00000000 29 0.00000000 0.05252494 0.08907732 0.00000000 0.03431800 30 -0.18349916 0.00000000 0.00000000 0.17270357 0.00000000 16 17 18 19 20 1 0.00000000 -0.23192981 -0.66256502 -0.00000000 0.00000000 2 0.00000000 -0.64087885 -2.70680406 -0.00000000 0.00000000 3 0.00000000 1.73645820 6.59929609 0.00000000 -0.00000000 4 0.54894073 0.00000000 0.00000000 0.00000000 0.00000000 5 -0.93095063 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.99914185 -0.42170596 0.00000000 -0.00000000 7 -0.58686717 0.00000000 0.00000000 0.00000000 0.00000000 8 0.99527022 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.23876574 2.92844761 -0.00000000 0.00000000 10 0.00000000 -0.02023846 -0.27461449 0.00299460 -0.56595225 11 0.00000000 -0.00000000 0.00000000 0.65350537 0.00345787 12 -0.03431800 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00000000 -0.02023846 -0.27461449 -0.00299460 0.56595225 14 0.05820003 0.00000000 0.00000000 0.00000000 0.00000000 15 0.00000000 -0.37292891 0.02144186 -0.00000000 0.00000000 16 0.00000000 0.23192981 0.66256502 -0.00000000 0.00000000 17 0.00000000 0.64087885 2.70680406 -0.00000000 0.00000000 18 0.00000000 -1.73645820 -6.59929609 0.00000000 -0.00000000 19 -0.54894073 0.00000000 0.00000000 0.00000000 0.00000000 20 0.93095063 0.00000000 0.00000000 0.00000000 0.00000000 21 0.00000000 0.99914185 -0.42170596 -0.00000000 0.00000000 22 0.58686717 0.00000000 0.00000000 0.00000000 0.00000000 23 -0.99527022 0.00000000 0.00000000 0.00000000 0.00000000 24 0.00000000 0.23876574 2.92844761 0.00000000 -0.00000000 25 0.00000000 0.02023846 0.27461449 0.00299460 -0.56595225 26 0.00000000 0.00000000 0.00000000 0.65350537 0.00345787 27 -0.03431800 0.00000000 0.00000000 0.00000000 0.00000000 28 0.00000000 0.02023846 0.27461449 -0.00299460 0.56595225 29 0.05820003 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.37292891 -0.02144186 -0.00000000 0.00000000 21 22 23 24 25 1 0.00000000 0.00000000 0.00000000 0.00000000 -0.29232950 2 0.00000000 0.00000000 0.00000000 0.00000000 -0.72408264 3 0.00000000 0.00000000 -0.00000000 -0.00000000 0.54209863 4 0.21585416 0.36606382 0.00000000 0.00000000 0.00000000 5 -0.36606383 0.21585416 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.51476667 7 -0.03473362 -0.05890423 0.00000000 0.00000000 0.00000000 8 0.05890423 -0.03473362 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.55499870 10 0.00000000 0.00000000 -0.00033974 -0.67246481 -0.66089162 11 0.00000000 0.00000000 -0.77649548 0.00039230 0.00000000 12 -0.30240614 -0.51284603 0.00000000 0.00000000 0.00000000 13 0.00000000 0.00000000 0.00033974 0.67246481 -0.66089162 14 0.51284603 -0.30240614 0.00000000 0.00000000 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.56476632 16 0.00000000 0.00000000 -0.00000000 0.00000000 -0.29232950 17 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.72408264 18 0.00000000 0.00000000 0.00000000 0.00000000 0.54209863 19 0.21585416 0.36606382 0.00000000 0.00000000 0.00000000 20 -0.36606383 0.21585416 0.00000000 0.00000000 0.00000000 21 0.00000000 0.00000000 -0.00000000 -0.00000000 0.51476667 22 -0.03473362 -0.05890423 0.00000000 0.00000000 0.00000000 23 0.05890423 -0.03473362 0.00000000 0.00000000 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.55499870 25 0.00000000 0.00000000 0.00033974 0.67246481 -0.66089162 26 0.00000000 0.00000000 0.77649548 -0.00039230 0.00000000 27 0.30240614 0.51284603 0.00000000 0.00000000 0.00000000 28 0.00000000 0.00000000 -0.00033974 -0.67246481 -0.66089162 29 -0.51284603 0.30240614 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 -0.00000000 -0.00000000 0.56476632 26 27 28 29 30 1 0.00000000 0.00000000 0.18039697 -0.33324342 0.12376861 2 0.00000000 0.00000000 0.79728793 -2.55988606 -1.06703607 3 0.00000000 0.00000000 2.86862874 -0.83568099 -4.00164285 4 -0.17911893 -0.30377574 0.00000000 0.00000000 0.00000000 5 0.30377574 -0.17911893 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 1.64415893 -0.19800783 0.58741856 7 -0.23458913 -0.39785013 0.00000000 0.00000000 0.00000000 8 0.39785013 -0.23458913 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 1.53516229 0.04688684 -1.24259112 10 0.00000000 0.00000000 -0.48533199 0.82415548 1.11774234 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 -0.55888992 -0.94784625 0.00000000 0.00000000 0.00000000 13 0.00000000 0.00000000 -0.48533199 0.82415548 1.11774234 14 0.94784625 -0.55888992 0.00000000 0.00000000 0.00000000 15 0.00000000 0.00000000 1.33599550 1.08886792 1.21077588 16 0.00000000 0.00000000 -0.18039697 -0.33324342 -0.12376861 17 0.00000000 0.00000000 -0.79728793 -2.55988606 1.06703607 18 0.00000000 0.00000000 -2.86862874 -0.83568099 4.00164285 19 0.17911893 0.30377574 0.00000000 0.00000000 0.00000000 20 -0.30377574 0.17911893 0.00000000 0.00000000 0.00000000 21 0.00000000 0.00000000 1.64415893 0.19800783 0.58741856 22 0.23458913 0.39785013 0.00000000 0.00000000 0.00000000 23 -0.39785013 0.23458913 0.00000000 0.00000000 0.00000000 24 0.00000000 0.00000000 1.53516229 -0.04688684 -1.24259112 25 0.00000000 0.00000000 0.48533199 0.82415548 -1.11774234 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 -0.55888992 -0.94784625 0.00000000 0.00000000 0.00000000 28 0.00000000 0.00000000 0.48533199 0.82415548 -1.11774234 29 0.94784625 -0.55888992 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 -1.33599550 1.08886792 -1.21077588 --------------------------------------- MO energies --------------------------------------- 1 1 -15.68864992 2 -15.68528219 3 -1.46925264 4 -0.77563124 5 -0.62656726 6 -0.60717937 7 -0.60717937 8 0.17352394 9 0.17352394 10 0.59202179 11 0.80495810 12 0.87268478 13 0.87268478 14 0.88131871 15 1.04987849 16 1.04987849 17 1.10180649 18 1.57653120 19 1.75814979 20 1.75814979 21 1.87841174 22 1.87841174 23 2.29649099 24 2.29649099 25 2.79256976 26 2.99248065 27 2.99248065 28 3.26575127 29 3.86381516 30 4.19893471 Total CPU time for RHF = 0.011 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 0.063 seconds ************************************************ | One-shot G0W0 calculation | ************************************************ *** Quasiparticle energies obtained by linearization *** ------------------------------------------------------------- | RPA@G0W0 calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.780703 | 21.244019 | | 2 | 0.829354 | 22.567864 | | 3 | 0.829354 | 22.567864 | | 4 | 0.856859 | 23.316325 | | 5 | 0.856859 | 23.316325 | | 6 | 1.050880 | 28.595888 | | 7 | 1.050880 | 28.595888 | | 8 | 1.053823 | 28.675997 | | 9 | 1.220176 | 33.202684 | | 10 | 1.220176 | 33.202684 | | 11 | 1.260993 | 34.313369 | | 12 | 1.395525 | 37.974173 | | 13 | 1.455150 | 39.596653 | | 14 | 1.455150 | 39.596653 | | 15 | 1.477753 | 40.211720 | | 16 | 1.479864 | 40.269155 | | 17 | 1.499637 | 40.807203 | | 18 | 1.499637 | 40.807203 | | 19 | 1.512066 | 41.145399 | | 20 | 1.512066 | 41.145399 | | 21 | 1.533032 | 41.715923 | | 22 | 1.533032 | 41.715923 | | 23 | 1.540971 | 41.931959 | | 24 | 1.603637 | 43.637179 | | 25 | 1.657058 | 45.090841 | | 26 | 1.657968 | 45.115606 | | 27 | 1.657968 | 45.115606 | | 28 | 1.676997 | 45.633421 | | 29 | 1.676997 | 45.633421 | | 30 | 1.680402 | 45.726066 | | 31 | 1.686442 | 45.890432 | | 32 | 1.686442 | 45.890432 | ------------------------------------------------------------- ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | ------------------------------------------------------------------------------- | 1 | -426.909909 | 12.088230 | 0.841496 | -416.737712 | | 2 | -426.818268 | 12.065369 | 0.842134 | -416.657612 | | 3 | -39.980401 | 4.625240 | 0.751478 | -36.504633 | | 4 | -21.106001 | 1.741852 | 0.920991 | -19.501771 | | 5 | -17.049763 | 1.230381 | 0.939935 | -15.893285 | | 6 | -16.522192 | -0.202233 | 0.953551 | -16.715032 | | 7 | -16.522192 | -0.202233 | 0.953551 | -16.715032 | | 8 | 4.721827 | -0.752946 | 0.960595 | 3.998550 | | 9 | 4.721827 | -0.752946 | 0.960595 | 3.998550 | | 10 | 16.109733 | -0.780709 | 0.978755 | 15.345610 | | 11 | 21.904026 | -0.695009 | 0.981060 | 21.222181 | | 12 | 23.746962 | -1.675293 | 0.957995 | 22.142041 | | 13 | 23.746962 | -1.675293 | 0.957995 | 22.142041 | | 14 | 23.981904 | -1.514886 | 0.955014 | 22.535166 | | 15 | 28.568649 | -2.521295 | 0.927998 | 26.228893 | | 16 | 28.568649 | -2.521295 | 0.927998 | 26.228893 | | 17 | 29.981682 | -2.464786 | 0.892186 | 27.782634 | | 18 | 42.899599 | -2.738701 | 0.817905 | 40.659601 | | 19 | 47.841693 | -2.197941 | 0.823329 | 46.032064 | | 20 | 47.841693 | -2.197941 | 0.823329 | 46.032064 | | 21 | 51.114187 | -2.318611 | 0.482881 | 49.994574 | | 22 | 51.114187 | -2.318611 | 0.482881 | 49.994574 | | 23 | 62.490703 | -3.703309 | 0.808085 | 59.498114 | | 24 | 62.490703 | -3.703309 | 0.808085 | 59.498114 | | 25 | 75.989694 | -3.929923 | 0.146535 | 75.413823 | | 26 | 81.429546 | 4.672079 | 0.163248 | 82.192254 | | 27 | 81.429546 | 4.672078 | 0.163248 | 82.192254 | | 28 | 88.865618 | -4.139694 | 0.300321 | 87.622383 | | 29 | 105.139766 | 1.523578 | 0.197558 | 105.440761 | | 30 | 114.258833 | -1.719390 | 0.693266 | 113.066839 | ------------------------------------------------------------------------------- G0W0 HOMO energy (eV): -16.715032 G0W0 LUMO energy (eV): 3.998550 G0W0 HOMO-LUMO gap (eV): 20.713582 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@RPA@G0W0 correlation energy (singlet) = -0.3415408493 Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 Tr@RPA@G0W0 correlation energy = -0.3415408493 Tr@RPA@G0W0 total energy = -109.2958276717 ------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.356551 | 9.702248 | | 2 | 0.363903 | 9.902314 | | 3 | 0.363903 | 9.902314 | | 4 | 0.380974 | 10.366825 | | 5 | 0.380974 | 10.366825 | | 6 | 0.551255 | 15.000400 | | 7 | 0.551255 | 15.000400 | | 8 | 0.575955 | 15.672547 | | 9 | 0.840745 | 22.877840 | | 10 | 0.867993 | 23.619291 | | 11 | 0.867993 | 23.619291 | | 12 | 0.975362 | 26.540952 | | 13 | 1.027254 | 27.952993 | | 14 | 1.032271 | 28.089511 | | 15 | 1.032271 | 28.089511 | | 16 | 1.047879 | 28.514247 | | 17 | 1.047879 | 28.514247 | | 18 | 1.052417 | 28.637721 | | 19 | 1.056235 | 28.741625 | | 20 | 1.056235 | 28.741625 | | 21 | 1.090049 | 29.661742 | | 22 | 1.090673 | 29.678731 | | 23 | 1.090673 | 29.678732 | | 24 | 1.107044 | 30.124212 | | 25 | 1.107044 | 30.124212 | | 26 | 1.149541 | 31.280610 | | 27 | 1.161798 | 31.614143 | | 28 | 1.161798 | 31.614143 | | 29 | 1.204631 | 32.779683 | | 30 | 1.204631 | 32.779683 | | 31 | 1.209388 | 32.909131 | | 32 | 1.211874 | 32.976783 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 9.702248 eV -------------------------------- 6 -> 9 = -0.498621 7 -> 8 = -0.498621 -------------------------------- Excitation n. 2: 9.902314 eV -------------------------------- 5 -> 8 = 0.704354 -------------------------------- Excitation n. 3: 9.902314 eV -------------------------------- 5 -> 9 = 0.704354 -------------------------------- Excitation n. 4: 10.366825 eV -------------------------------- 6 -> 8 = -0.461600 6 -> 9 = -0.189201 7 -> 8 = 0.189201 7 -> 9 = -0.461600 -------------------------------- Excitation n. 5: 10.366825 eV -------------------------------- 6 -> 8 = 0.189201 6 -> 9 = -0.461600 7 -> 8 = 0.461600 7 -> 9 = 0.189201 -------------------------------- Excitation n. 6: 15.000400 eV -------------------------------- 4 -> 8 = -0.706179 -------------------------------- Excitation n. 7: 15.000400 eV -------------------------------- 4 -> 9 = -0.706179 -------------------------------- Excitation n. 8: 15.672547 eV -------------------------------- 5 -> 17 = 0.108913 6 -> 8 = 0.502272 7 -> 9 = -0.502272 6 <- 8 = -0.110890 7 <- 9 = 0.110890 -------------------------------- Excitation n. 9: 22.877840 eV -------------------------------- 5 -> 10 = -0.701277 -------------------------------- Excitation n. 10: 23.619291 eV -------------------------------- 7 -> 10 = -0.702058 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 20.713582 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 9.702248 9.396470 -0.305778 1.031642 2 9.902314 9.576736 -0.325578 1.047858 3 9.902314 9.576736 -0.325578 1.047858 4 10.366825 10.045375 -0.321451 1.017147 5 10.366825 10.045375 -0.321451 1.017147 6 15.000400 14.738268 -0.262131 1.045491 7 15.000400 14.738269 -0.262131 1.045491 8 15.672547 15.080870 -0.591677 1.062003 9 22.877840 22.679976 -0.197864 1.026702 10 23.619291 23.520264 -0.099027 0.997097 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: triplet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.271618 | 7.391090 | | 2 | 0.296571 | 8.070096 | | 3 | 0.296571 | 8.070096 | | 4 | 0.314610 | 8.560968 | | 5 | 0.314610 | 8.560968 | | 6 | 0.356551 | 9.702248 | | 7 | 0.424452 | 11.549931 | | 8 | 0.424452 | 11.549931 | | 9 | 0.780147 | 21.228878 | | 10 | 0.828058 | 22.532610 | | 11 | 0.828058 | 22.532610 | | 12 | 0.889673 | 24.209246 | | 13 | 0.974822 | 26.526247 | | 14 | 0.987445 | 26.869737 | | 15 | 0.987445 | 26.869737 | | 16 | 1.002829 | 27.288371 | | 17 | 1.007803 | 27.423711 | | 18 | 1.007803 | 27.423711 | | 19 | 1.021855 | 27.806082 | | 20 | 1.021855 | 27.806082 | | 21 | 1.022359 | 27.819817 | | 22 | 1.022359 | 27.819817 | | 23 | 1.036149 | 28.195050 | | 24 | 1.052417 | 28.637721 | | 25 | 1.061539 | 28.885936 | | 26 | 1.087258 | 29.585810 | | 27 | 1.087258 | 29.585810 | | 28 | 1.112203 | 30.264581 | | 29 | 1.112203 | 30.264581 | | 30 | 1.131771 | 30.797046 | | 31 | 1.167755 | 31.776219 | | 32 | 1.184526 | 32.232585 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 7.391090 eV -------------------------------- 6 -> 8 = -0.501505 7 -> 9 = 0.501505 -------------------------------- Excitation n. 2: 8.070096 eV -------------------------------- 5 -> 8 = -0.705010 -------------------------------- Excitation n. 3: 8.070096 eV -------------------------------- 5 -> 9 = 0.705010 -------------------------------- Excitation n. 4: 8.560968 eV -------------------------------- 6 -> 8 = 0.487805 6 -> 9 = -0.106914 7 -> 8 = 0.106914 7 -> 9 = 0.487805 -------------------------------- Excitation n. 5: 8.560968 eV -------------------------------- 6 -> 8 = -0.106914 6 -> 9 = -0.487805 7 -> 8 = 0.487805 7 -> 9 = -0.106914 -------------------------------- Excitation n. 6: 9.702248 eV -------------------------------- 6 -> 9 = 0.498621 7 -> 8 = 0.498621 -------------------------------- Excitation n. 7: 11.549931 eV -------------------------------- 4 -> 8 = -0.705031 -------------------------------- Excitation n. 8: 11.549931 eV -------------------------------- 4 -> 9 = -0.705031 -------------------------------- Excitation n. 9: 21.228878 eV -------------------------------- 4 -> 11 = 0.073107 4 -> 14 = 0.090851 5 -> 10 = -0.694269 -------------------------------- Excitation n. 10: 22.532610 eV -------------------------------- 3 -> 9 = 0.110162 7 -> 10 = -0.687100 7 -> 17 = 0.103955 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 20.713582 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 7.391090 6.704841 -0.686248 1.436388 2 8.070096 7.644591 -0.425505 1.040354 3 8.070096 7.644591 -0.425505 1.040354 4 8.560968 8.160361 -0.400608 1.266499 5 8.560968 8.160361 -0.400608 1.266499 6 9.702248 9.396470 -0.305778 1.031642 7 11.549931 11.119614 -0.430317 1.049489 8 11.549931 11.119614 -0.430317 1.049489 9 21.228878 20.974575 -0.254303 1.024115 10 22.532610 22.326915 -0.205695 0.972247 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.3041998280 Tr@BSE@G0W0 correlation energy (triplet) = -0.0613641004 Tr@BSE@G0W0 correlation energy = -0.3655639285 Tr@BSE@G0W0 total energy = -109.3198507509 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 2.326 seconds Total CPU time for QuAcK = 2.449 seconds