****************************************************************************************** * 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 9 ------------------ s-type shell with K = 8 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 s-type shell with K = 8 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 s-type shell with K = 1 Exponents Contraction 0.2248000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0612400000 1.0000000000 p-type shell with K = 3 Exponents Contraction 13.5500000000 0.0399190000 2.9170000000 0.2171690000 0.7973000000 0.5103190000 p-type shell with K = 1 Exponents Contraction 0.2185000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.0561100000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.8170000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.2300000000 1.0000000000 ------------------ Atom n. 2 number of shells 9 ------------------ s-type shell with K = 8 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 s-type shell with K = 8 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 s-type shell with K = 1 Exponents Contraction 0.2248000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0612400000 1.0000000000 p-type shell with K = 3 Exponents Contraction 13.5500000000 0.0399190000 2.9170000000 0.2171690000 0.7973000000 0.5103190000 p-type shell with K = 1 Exponents Contraction 0.2185000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.0561100000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.8170000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.2300000000 1.0000000000 ------------------ Number of shells 18 ------------------ ------------------ Number of basis functions 50 ------------------ 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 ----------------------------------------------------------------------- 1-4 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 6.12400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 5-13 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 5.61100000e-02 1.00000000e+00 ----------------------------------------------------------------------- 14-25 D 0.0000 0.0000 -1.0401 8.17000000e-01 1.00000000e+00 2.30000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 26-29 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 6.12400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 30-38 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 5.61100000e-02 1.00000000e+00 ----------------------------------------------------------------------- 39-50 D 0.0000 0.0000 1.0401 8.17000000e-01 1.00000000e+00 2.30000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 171 significant shell pairs computed in 0.026598 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 1.183719 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.322 seconds ************************************************ | Restricted Hartree-Fock calculation | ************************************************ ---------------------------------------------------- | RHF calculation | ---------------------------------------------------- | # | HF energy | Conv | HL Gap | ---------------------------------------------------- | 1 | -80.2939131657 | 0.793481 | 0.028160 | | 2 | -123.7110796263 | 1.174405 | 0.162621 | | 3 | -109.9269842308 | 0.243640 | 0.599874 | | 4 | -109.4527929109 | 0.066351 | 0.741416 | | 5 | -108.9267807385 | 0.009561 | 0.718481 | | 6 | -108.9579534596 | 0.001410 | 0.718074 | | 7 | -108.9586587067 | 0.000274 | 0.717603 | | 8 | -108.9607615647 | 0.000017 | 0.717621 | | 9 | -108.9607031697 | 0.000004 | 0.717619 | | 10 | -108.9607143163 | 0.000000 | 0.717619 | | 11 | -108.9607140846 | 0.000000 | 0.717619 | ---------------------------------------------------- ----------------------------------------- Summary ----------------------------------------- One-electron energy = -194.0085648896 Kinetic energy = 108.6818158240 Potential energy = -302.6903807136 ----------------------------------------- Two-electron energy = 61.4921136234 Coulomb energy = 74.5776896359 Exchange energy = -13.0855760125 ----------------------------------------- Electronic energy = -132.5164512661 Nuclear repulsion = 23.5557371815 Hartree-Fock energy = -108.9607140846 ----------------------------------------- HF HOMO energy (eV) = -16.702326 HF LUMO energy (eV) = 2.825078 HF HOMO-LUMO gap (eV) = 19.527404 ----------------------------------------- --------------------------------------- MO coefficients --------------------------------------- 1 2 3 4 5 1 0.70816186 -0.70890635 0.01761270 -0.00547620 -0.00192631 2 0.00591353 -0.00659987 -0.63613678 0.62936805 0.22127497 3 -0.00338355 0.01362390 -0.23884701 0.41173538 0.27397890 4 -0.00063320 0.00984597 -0.00481596 0.19974174 0.04562925 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00234386 -0.00302890 -0.32162918 -0.31797176 -0.66826666 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00120392 0.00514873 -0.02788918 -0.12723379 -0.20214123 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 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0.00000000 0.00000000 0.00000000 0.00000000 50 0.00000000 -1.01507586 3.67916719 -1.82838711 -2.91693720 --------------------------------------- MO energies --------------------------------------- 1 1 -15.69750790 2 -15.69413457 3 -1.47703567 4 -0.78212184 5 -0.63377078 6 -0.61379917 7 -0.61379917 8 0.10381969 9 0.12372895 10 0.12372895 11 0.12725086 12 0.15048255 13 0.15048255 14 0.19037002 15 0.25238266 16 0.25238266 17 0.32288349 18 0.58596545 19 0.58596545 20 0.65662026 21 0.69652369 22 0.77508981 23 0.80052262 24 0.80052262 25 0.86587349 26 0.86587349 27 0.94105402 28 0.98124810 29 0.98124810 30 1.08458600 31 1.08458600 32 1.20881903 33 1.38401328 34 1.38401328 35 1.55441570 36 1.70403411 37 2.22261034 38 2.22261035 39 2.24541005 40 2.24541005 41 2.45350320 42 2.65087660 43 2.65087660 44 3.01932419 45 3.13097509 46 3.13097509 47 3.23114153 48 3.38147395 49 6.23899457 50 7.15780722 Total CPU time for RHF = 0.088 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 0.846 seconds ************************************************ | One-shot G0W0 calculation | ************************************************ *** Quasiparticle energies obtained by linearization *** ------------------------------------------------------------- | RPA@G0W0 calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.718556 | 19.552905 | | 2 | 0.718556 | 19.552905 | | 3 | 0.737528 | 20.069162 | | 4 | 0.740546 | 20.151297 | | 5 | 0.744503 | 20.258969 | | 6 | 0.744503 | 20.258969 | | 7 | 0.757842 | 20.621931 | | 8 | 0.757842 | 20.621931 | | 9 | 0.764282 | 20.797165 | | 10 | 0.768358 | 20.908093 | | 11 | 0.768786 | 20.919733 | | 12 | 0.768786 | 20.919733 | | 13 | 0.783776 | 21.327641 | | 14 | 0.783776 | 21.327641 | | 15 | 0.787348 | 21.424829 | | 16 | 0.787348 | 21.424829 | | 17 | 0.792001 | 21.551440 | | 18 | 0.800596 | 21.785326 | | 19 | 0.809610 | 22.030598 | | 20 | 0.809610 | 22.030598 | | 21 | 0.828519 | 22.545162 | | 22 | 0.866182 | 23.570008 | | 23 | 0.891675 | 24.263700 | | 24 | 0.896377 | 24.391665 | | 25 | 0.896377 | 24.391665 | | 26 | 0.913922 | 24.869084 | | 27 | 0.916259 | 24.932667 | | 28 | 0.916259 | 24.932667 | | 29 | 0.934060 | 25.417057 | | 30 | 0.934060 | 25.417057 | | 31 | 0.940820 | 25.601025 | | 32 | 0.940820 | 25.601025 | ------------------------------------------------------------- ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | ------------------------------------------------------------------------------- | 1 | -427.150947 | 12.892935 | 0.826965 | -416.488947 | | 2 | -427.059154 | 12.870108 | 0.827595 | -416.407915 | | 3 | -40.192188 | 4.763812 | 0.551195 | -37.566398 | | 4 | -21.282619 | 1.854114 | 0.909794 | -19.595758 | | 5 | -17.245781 | 1.336853 | 0.929108 | -16.003701 | | 6 | -16.702326 | -0.096223 | 0.941945 | -16.792963 | | 7 | -16.702326 | -0.096223 | 0.941945 | -16.792963 | | 8 | 2.825078 | -0.131772 | 0.995882 | 2.693848 | | 9 | 3.366836 | -0.545637 | 0.972303 | 2.836312 | | 10 | 3.366836 | -0.545637 | 0.972303 | 2.836312 | | 11 | 3.462672 | -0.248813 | 0.991119 | 3.216069 | | 12 | 4.094839 | -0.232753 | 0.993503 | 3.863598 | | 13 | 4.094839 | -0.232753 | 0.993503 | 3.863598 | | 14 | 5.180232 | -0.184423 | 0.994815 | 4.996765 | | 15 | 6.867682 | -0.724125 | 0.968900 | 6.166077 | | 16 | 6.867682 | -0.724125 | 0.968900 | 6.166077 | | 17 | 8.786107 | -0.273655 | 0.991263 | 8.514844 | | 18 | 15.944932 | -0.573093 | 0.979696 | 15.383475 | | 19 | 15.944932 | -0.573093 | 0.979696 | 15.383475 | | 20 | 17.867547 | -0.823996 | 0.976816 | 17.062655 | | 21 | 18.953375 | -1.214659 | 0.961547 | 17.785424 | | 22 | 21.091268 | -1.151899 | 0.957396 | 19.988445 | | 23 | 21.783330 | -0.969006 | 0.941249 | 20.871255 | | 24 | 21.783330 | -0.969006 | 0.941249 | 20.871255 | | 25 | 23.561618 | -1.016393 | 0.683777 | 22.866632 | | 26 | 23.561618 | -1.016393 | 0.683777 | 22.866632 | | 27 | 25.607384 | -1.045780 | 0.571233 | 25.010000 | | 28 | 26.701121 | -1.815781 | 0.729254 | 25.376955 | | 29 | 26.701121 | -1.815781 | 0.729254 | 25.376955 | | 30 | 29.513088 | -2.715081 | 0.787330 | 27.375425 | | 31 | 29.513088 | -2.715081 | 0.787330 | 27.375425 | | 32 | 32.893641 | -2.538875 | 0.484691 | 31.663073 | | 33 | 37.660920 | -1.946175 | 0.500268 | 36.687311 | | 34 | 37.660920 | -1.946175 | 0.500268 | 36.687311 | | 35 | 42.297806 | -2.050358 | 0.431453 | 41.413173 | | 36 | 46.369130 | -2.263669 | 0.437716 | 45.378286 | | 37 | 60.480308 | -3.408143 | 0.120593 | 60.069309 | | 38 | 60.480308 | -3.408143 | 0.120593 | 60.069309 | | 39 | 61.100720 | -1.613983 | 0.642597 | 60.063578 | | 40 | 61.100720 | -1.613983 | 0.642597 | 60.063578 | | 41 | 66.763223 | -1.377687 | 0.343241 | 66.290344 | | 42 | 72.134027 | -2.897511 | 0.424622 | 70.903679 | | 43 | 72.134027 | -2.897511 | 0.424622 | 70.903679 | | 44 | 82.159996 | -1.007036 | 0.057638 | 82.101952 | | 45 | 85.198172 | -1.456867 | 0.084928 | 85.074442 | | 46 | 85.198172 | -1.456867 | 0.084928 | 85.074442 | | 47 | 87.923840 | -2.723515 | 0.300756 | 87.104725 | | 48 | 92.014593 | -7.021467 | 0.049787 | 91.665015 | | 49 | 169.771690 | 2.743705 | 0.117024 | 170.092768 | | 50 | 194.773855 | -2.102989 | 0.319819 | 194.101280 | ------------------------------------------------------------------------------- G0W0 HOMO energy (eV): -16.792963 G0W0 LUMO energy (eV): 2.693848 G0W0 HOMO-LUMO gap (eV): 19.486811 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@RPA@G0W0 correlation energy (singlet) = -0.3594321882 Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 Tr@RPA@G0W0 correlation energy = -0.3594321882 Tr@RPA@G0W0 total energy = -109.3201462728 ------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.365781 | 9.953410 | | 2 | 0.374113 | 10.180128 | | 3 | 0.374113 | 10.180128 | | 4 | 0.388298 | 10.566117 | | 5 | 0.388298 | 10.566117 | | 6 | 0.504101 | 13.717293 | | 7 | 0.507220 | 13.802160 | | 8 | 0.517072 | 14.070245 | | 9 | 0.517072 | 14.070245 | | 10 | 0.522665 | 14.222432 | | 11 | 0.522665 | 14.222432 | | 12 | 0.533276 | 14.511183 | | 13 | 0.545437 | 14.842086 | | 14 | 0.545437 | 14.842086 | | 15 | 0.545871 | 14.853906 | | 16 | 0.545871 | 14.853906 | | 17 | 0.547948 | 14.910430 | | 18 | 0.548012 | 14.912175 | | 19 | 0.548012 | 14.912175 | | 20 | 0.558485 | 15.197150 | | 21 | 0.580200 | 15.788034 | | 22 | 0.588027 | 16.001024 | | 23 | 0.588027 | 16.001024 | | 24 | 0.602150 | 16.385341 | | 25 | 0.602150 | 16.385341 | | 26 | 0.619708 | 16.863112 | | 27 | 0.619799 | 16.865599 | | 28 | 0.619799 | 16.865599 | | 29 | 0.626006 | 17.034495 | | 30 | 0.653740 | 17.789182 | | 31 | 0.655872 | 17.847196 | | 32 | 0.655872 | 17.847196 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 9.953410 eV -------------------------------- 6 -> 10 = -0.434682 6 -> 16 = 0.245826 7 -> 9 = 0.434682 7 -> 15 = -0.245826 -------------------------------- Excitation n. 2: 10.180128 eV -------------------------------- 5 -> 9 = 0.629008 5 -> 15 = -0.318485 -------------------------------- Excitation n. 3: 10.180128 eV -------------------------------- 5 -> 10 = 0.629008 5 -> 16 = -0.318485 -------------------------------- Excitation n. 4: 10.566117 eV -------------------------------- 6 -> 9 = -0.230739 6 -> 10 = -0.378118 6 -> 15 = 0.120210 6 -> 16 = 0.196996 7 -> 9 = -0.378118 7 -> 10 = 0.230739 7 -> 15 = 0.196996 7 -> 16 = -0.120210 -------------------------------- Excitation n. 5: 10.566117 eV -------------------------------- 6 -> 9 = -0.378118 6 -> 10 = 0.230739 6 -> 15 = 0.196996 6 -> 16 = -0.120210 7 -> 9 = 0.230739 7 -> 10 = 0.378118 7 -> 15 = -0.120210 7 -> 16 = -0.196996 -------------------------------- Excitation n. 6: 13.717293 eV -------------------------------- 5 -> 11 = 0.673675 5 -> 14 = 0.175255 6 -> 12 = 0.072660 7 -> 13 = 0.072660 -------------------------------- Excitation n. 7: 13.802160 eV -------------------------------- 4 -> 11 = -0.141986 5 -> 8 = 0.623099 5 -> 17 = 0.133746 6 -> 9 = 0.191890 7 -> 10 = 0.191890 -------------------------------- Excitation n. 8: 14.070245 eV -------------------------------- 5 -> 13 = -0.363651 7 -> 11 = 0.572061 7 -> 14 = 0.183755 -------------------------------- Excitation n. 9: 14.070245 eV -------------------------------- 5 -> 12 = 0.363651 6 -> 11 = -0.572061 6 -> 14 = -0.183755 -------------------------------- Excitation n. 10: 14.222432 eV -------------------------------- 5 -> 13 = 0.601830 7 -> 11 = 0.346092 7 -> 14 = 0.113858 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 19.486811 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 9.953410 9.542828 -0.410583 1.068119 2 10.180128 9.751855 -0.428272 1.072956 3 10.180128 9.751855 -0.428272 1.072956 4 10.566117 10.154897 -0.411221 0.962219 5 10.566117 10.154897 -0.411221 0.962219 6 13.717293 13.670449 -0.046844 1.002386 7 13.802160 13.699487 -0.102673 0.994251 8 14.070245 14.024135 -0.046110 1.010147 9 14.070245 14.024135 -0.046110 1.010147 10 14.222432 14.196495 -0.025936 1.009533 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: triplet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.284839 | 7.750854 | | 2 | 0.309464 | 8.420944 | | 3 | 0.309464 | 8.420944 | | 4 | 0.325661 | 8.861691 | | 5 | 0.325661 | 8.861691 | | 6 | 0.365781 | 9.953410 | | 7 | 0.433773 | 11.803556 | | 8 | 0.433773 | 11.803556 | | 9 | 0.472303 | 12.852020 | | 10 | 0.498668 | 13.569459 | | 11 | 0.502748 | 13.680482 | | 12 | 0.502748 | 13.680482 | | 13 | 0.521136 | 14.180825 | | 14 | 0.521136 | 14.180825 | | 15 | 0.531221 | 14.455261 | | 16 | 0.538744 | 14.659970 | | 17 | 0.538744 | 14.659970 | | 18 | 0.541389 | 14.731951 | | 19 | 0.541389 | 14.731951 | | 20 | 0.547948 | 14.910430 | | 21 | 0.559387 | 15.221704 | | 22 | 0.581404 | 15.820822 | | 23 | 0.581404 | 15.820822 | | 24 | 0.594618 | 16.180371 | | 25 | 0.594618 | 16.180371 | | 26 | 0.601172 | 16.358726 | | 27 | 0.613246 | 16.687284 | | 28 | 0.613246 | 16.687284 | | 29 | 0.616544 | 16.777017 | | 30 | 0.619708 | 16.863112 | | 31 | 0.646166 | 17.583081 | | 32 | 0.652541 | 17.756548 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 7.750854 eV -------------------------------- 6 -> 9 = 0.418834 6 -> 15 = -0.276289 7 -> 10 = 0.418834 7 -> 16 = -0.276289 -------------------------------- Excitation n. 2: 8.420944 eV -------------------------------- 5 -> 9 = 0.608402 5 -> 15 = -0.357920 -------------------------------- Excitation n. 3: 8.420944 eV -------------------------------- 5 -> 10 = 0.608402 5 -> 16 = -0.357920 -------------------------------- Excitation n. 4: 8.861691 eV -------------------------------- 6 -> 9 = -0.109013 6 -> 10 = 0.411717 6 -> 16 = -0.253094 7 -> 9 = 0.411717 7 -> 10 = 0.109013 7 -> 15 = -0.253094 -------------------------------- Excitation n. 5: 8.861691 eV -------------------------------- 6 -> 9 = -0.411717 6 -> 10 = -0.109013 6 -> 15 = 0.253094 7 -> 9 = -0.109013 7 -> 10 = 0.411717 7 -> 16 = -0.253094 -------------------------------- Excitation n. 6: 9.953410 eV -------------------------------- 6 -> 10 = -0.434682 6 -> 16 = 0.245826 7 -> 9 = 0.434682 7 -> 15 = -0.245826 -------------------------------- Excitation n. 7: 11.803556 eV -------------------------------- 4 -> 9 = -0.602825 4 -> 15 = 0.361250 -------------------------------- Excitation n. 8: 11.803556 eV -------------------------------- 4 -> 10 = -0.602825 4 -> 16 = 0.361250 -------------------------------- Excitation n. 9: 12.852020 eV -------------------------------- 4 -> 8 = -0.089352 5 -> 11 = 0.656632 5 -> 14 = 0.166357 6 -> 12 = -0.100809 7 -> 13 = -0.100809 -------------------------------- Excitation n. 10: 13.569459 eV -------------------------------- 4 -> 11 = -0.155318 5 -> 8 = 0.662109 5 -> 17 = 0.170026 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 19.486811 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 7.750854 5.331615 -2.419239 3.670654 2 8.420944 7.918156 -0.502787 1.061360 3 8.420944 7.918156 -0.502787 1.061360 4 8.861691 8.395439 -0.466252 1.102406 5 8.861691 8.395439 -0.466252 1.102406 6 9.953410 9.542828 -0.410583 1.068119 7 11.803556 11.336163 -0.467393 1.001935 8 11.803556 11.336163 -0.467393 1.001935 9 12.852020 12.741455 -0.110565 1.023254 10 13.569459 13.472341 -0.097118 1.026359 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.3135349904 Tr@BSE@G0W0 correlation energy (triplet) = -0.0639764343 Tr@BSE@G0W0 correlation energy = -0.3775114247 Tr@BSE@G0W0 total energy = -109.3382255093 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 15.961 seconds Total CPU time for QuAcK = 17.256 seconds