****************************************************************************************** * 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 10 ------------------ 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 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 d-type shell with K = 1 Exponents Contraction 1.6540000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.4690000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.0930000000 1.0000000000 ------------------ Atom n. 2 number of shells 10 ------------------ 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 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 d-type shell with K = 1 Exponents Contraction 1.6540000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.4690000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.0930000000 1.0000000000 ------------------ Number of shells 20 ------------------ ------------------ Number of basis functions 70 ------------------ 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 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 ----------------------------------------------------------------------- 5-13 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 ----------------------------------------------------------------------- 14-25 D 0.0000 0.0000 -1.0401 1.65400000e+00 1.00000000e+00 4.69000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 26-35 F 0.0000 0.0000 -1.0401 1.09300000e+00 1.00000000e+00 ----------------------------------------------------------------------- 36-39 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 ----------------------------------------------------------------------- 40-48 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 ----------------------------------------------------------------------- 49-60 D 0.0000 0.0000 1.0401 1.65400000e+00 1.00000000e+00 4.69000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 61-70 F 0.0000 0.0000 1.0401 1.09300000e+00 1.00000000e+00 ----------------------------------------------------------------------- 210 significant shell pairs computed in 0.077857 seconds 1 2 3 4 7 10 13 19 25 35 36 37 38 39 42 45 48 54 60 Computed ERIs in 3.966071 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 1.098 seconds ************************************************ | Restricted Hartree-Fock calculation | ************************************************ ---------------------------------------------------- | RHF calculation | ---------------------------------------------------- | # | HF energy | Conv | HL Gap | ---------------------------------------------------- | 1 | -82.3044568777 | 1.483767 | 0.018127 | | 2 | -119.0835344953 | 1.194854 | 0.281158 | | 3 | -109.7069296212 | 0.166276 | 0.703259 | | 4 | -109.5443735996 | 0.065441 | 0.770614 | | 5 | -108.9929703778 | 0.005369 | 0.771067 | | 6 | -108.9702964301 | 0.002159 | 0.770382 | | 7 | -108.9826714448 | 0.000327 | 0.770395 | | 8 | -108.9836720155 | 0.000041 | 0.770400 | | 9 | -108.9834711587 | 0.000003 | 0.770399 | | 10 | -108.9834823180 | 0.000001 | 0.770399 | | 11 | -108.9834809587 | 0.000000 | 0.770399 | ---------------------------------------------------- ----------------------------------------- Summary ----------------------------------------- One-electron energy = -194.1420745462 Kinetic energy = 108.7204014412 Potential energy = -302.8624759875 ----------------------------------------- Two-electron energy = 61.6028564060 Coulomb energy = 74.7031120194 Exchange energy = -13.1002556134 ----------------------------------------- Electronic energy = -132.5392181402 Nuclear repulsion = 23.5557371815 Hartree-Fock energy = -108.9834809587 ----------------------------------------- HF HOMO energy (eV) = -16.642013 HF LUMO energy (eV) = 4.321617 HF HOMO-LUMO gap (eV) = 20.963630 ----------------------------------------- --------------------------------------- MO coefficients --------------------------------------- 1 2 3 4 5 1 0.70418853 0.70423740 -0.02617844 -0.00217716 0.01137833 2 -0.00879875 -0.01028638 0.59967752 -0.64932401 0.26745215 3 0.03173423 0.03098347 0.08774307 -0.10613327 0.02626771 4 -0.00166187 -0.00447976 0.10532255 -0.27823693 0.29790701 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00542947 0.00451690 0.35193503 0.32554694 -0.70365027 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00119436 -0.00366796 0.10869615 0.13621320 -0.28912522 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00000574 -0.00087315 0.02136323 0.08377819 -0.14910958 14 0.00104820 0.00097331 -0.00618918 -0.00386848 0.00459100 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00104820 0.00097331 -0.00618918 -0.00386848 0.00459100 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00181449 0.00203529 0.02350640 0.00194359 -0.02288242 20 0.00253820 0.00244493 -0.01118973 -0.01082277 -0.00821694 21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00253820 0.00244493 -0.01118973 -0.01082277 -0.00821694 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00192938 0.00177442 0.01426397 0.00019156 -0.03051732 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 0.00038592 0.00028823 0.00047031 0.00213273 0.00081398 29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 33 0.00038592 0.00028823 0.00047031 0.00213273 0.00081398 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 0.00027106 0.00164341 0.01650389 0.00486169 -0.01095221 36 0.70418852 -0.70423740 -0.02617844 0.00217716 0.01137833 37 -0.00879875 0.01028638 0.59967752 0.64932401 0.26745215 38 0.03173423 -0.03098347 0.08774307 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-11.98922866 24.00185301 3 -2.35854556 -2.95670905 0.71046479 0.01525509 -0.76949212 4 1.68809870 5.37584296 0.88575241 -4.74213468 8.47640499 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 1.41280095 5.70372185 -0.63690160 -0.63501707 -4.89178655 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -2.60560811 -11.22127765 0.56416349 0.95100892 16.10236620 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.06112692 1.56476140 0.03672444 -1.13286099 3.14205915 14 -1.53043795 -0.94146160 -2.14604681 2.48324263 -1.74247810 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 -1.53043795 -0.94146160 -2.14604681 2.48324263 -1.74247810 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 -1.29177794 0.66165812 -2.13809134 2.48448924 -0.98150617 20 -1.85614347 -2.41643095 -1.23348690 2.22316344 -1.98505782 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 -1.85614347 -2.41643095 -1.23348690 2.22316344 -1.98505782 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 -3.16244190 -3.57796004 -0.97341995 1.94967916 4.32846872 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 0.80798552 1.95354080 -0.23533267 -0.24371433 -1.91109252 29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 33 0.80798552 1.95354080 -0.23533267 -0.24371433 -1.91109252 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 1.01473303 5.59311294 -0.09276857 -0.53081909 -2.38291169 36 4.32561876 -1.32647359 1.74052059 2.61403782 -7.21069214 37 14.22998812 -4.08825870 9.04377011 11.98922866 -24.00185301 38 -2.35854556 2.95670905 0.71046479 -0.01525509 0.76949212 39 1.68809870 -5.37584296 0.88575241 4.74213468 -8.47640499 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 -1.41280095 5.70372185 0.63690160 -0.63501707 -4.89178655 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 45 2.60560811 -11.22127765 -0.56416349 0.95100892 16.10236620 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48 -0.06112692 1.56476140 -0.03672444 -1.13286099 3.14205915 49 -1.53043795 0.94146160 -2.14604681 -2.48324263 1.74247810 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52 -1.53043795 0.94146160 -2.14604681 -2.48324263 1.74247810 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54 -1.29177794 -0.66165812 -2.13809134 -2.48448924 0.98150617 55 -1.85614347 2.41643095 -1.23348690 -2.22316344 1.98505782 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 58 -1.85614347 2.41643095 -1.23348690 -2.22316344 1.98505782 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60 -3.16244190 3.57796004 -0.97341995 -1.94967916 -4.32846872 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63 -0.80798552 1.95354080 0.23533267 -0.24371433 -1.91109252 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 68 -0.80798552 1.95354080 0.23533267 -0.24371433 -1.91109252 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70 -1.01473303 5.59311294 0.09276857 -0.53081909 -2.38291169 --------------------------------------- MO energies --------------------------------------- 1 1 -15.68397386 2 -15.68049672 3 -1.46843561 4 -0.77927548 5 -0.63283370 6 -0.61158271 7 -0.61158271 8 0.15881649 9 0.15881649 10 0.40163407 11 0.41421380 12 0.52748383 13 0.52748383 14 0.54076992 15 0.70652080 16 0.70652080 17 0.72944244 18 1.04766437 19 1.04766437 20 1.05999174 21 1.33699456 22 1.33699456 23 1.51085516 24 1.51085516 25 1.59438083 26 1.86590758 27 1.93163335 28 1.93163335 29 2.02946093 30 2.27254297 31 2.59223567 32 2.59223567 33 2.99659994 34 3.13230879 35 3.13230879 36 3.82669115 37 3.82669115 38 3.95871145 39 3.95871145 40 3.98174228 41 3.98174228 42 4.44404643 43 4.44404643 44 4.52304611 45 4.53817552 46 4.77046051 47 4.77046051 48 4.82899332 49 4.82899332 50 4.90578556 51 4.90578556 52 4.96267713 53 5.30181683 54 5.30181683 55 5.39420175 56 5.39420175 57 5.48904632 58 5.48904632 59 5.67487514 60 6.14358053 61 6.14358053 62 6.28961415 63 6.85031840 64 6.85031840 65 7.16002432 66 8.73453724 67 10.77008751 68 11.59918439 69 12.11303980 70 21.52193573 Total CPU time for RHF = 0.363 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 4.565 seconds ************************************************ | One-shot G0W0 calculation | ************************************************ *** Quasiparticle energies obtained by linearization *** ------------------------------------------------------------- | RPA@G0W0 calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.770399 | 20.963630 | | 2 | 0.812224 | 22.101742 | | 3 | 0.812224 | 22.101742 | | 4 | 0.842819 | 22.934276 | | 5 | 0.842819 | 22.934276 | | 6 | 0.990366 | 26.949235 | | 7 | 1.023380 | 27.847577 | | 8 | 1.023380 | 27.847577 | | 9 | 1.034199 | 28.141999 | | 10 | 1.034199 | 28.141999 | | 11 | 1.035614 | 28.180492 | | 12 | 1.035614 | 28.180492 | | 13 | 1.062968 | 28.924829 | | 14 | 1.069890 | 29.113194 | | 15 | 1.139067 | 30.995579 | | 16 | 1.159500 | 31.551614 | | 17 | 1.159500 | 31.551614 | | 18 | 1.168579 | 31.798661 | | 19 | 1.168579 | 31.798662 | | 20 | 1.175166 | 31.977898 | | 21 | 1.175166 | 31.977898 | | 22 | 1.185471 | 32.258301 | | 23 | 1.196882 | 32.568814 | | 24 | 1.206672 | 32.835212 | | 25 | 1.315774 | 35.804036 | | 26 | 1.315774 | 35.804036 | | 27 | 1.318104 | 35.867423 | | 28 | 1.336518 | 36.368518 | | 29 | 1.341474 | 36.503358 | | 30 | 1.341474 | 36.503358 | | 31 | 1.343604 | 36.561338 | | 32 | 1.347311 | 36.662189 | ------------------------------------------------------------- ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | ------------------------------------------------------------------------------- | 1 | -426.782667 | 13.533360 | 0.833545 | -415.502004 | | 2 | -426.688049 | 13.505069 | 0.833791 | -415.427643 | | 3 | -39.958168 | 4.570567 | 0.738808 | -36.581397 | | 4 | -21.205166 | 1.490302 | 0.912649 | -19.845043 | | 5 | -17.220282 | 0.957128 | 0.931123 | -16.329078 | | 6 | -16.642013 | -0.445406 | 0.943919 | -17.062440 | | 7 | -16.642013 | -0.445406 | 0.943919 | -17.062440 | | 8 | 4.321617 | -1.225976 | 0.955463 | 3.150242 | | 9 | 4.321617 | -1.225976 | 0.955463 | 3.150242 | | 10 | 10.929020 | -0.802625 | 0.978843 | 10.143376 | | 11 | 11.271332 | -0.677416 | 0.982169 | 10.605995 | | 12 | 14.353566 | -1.065152 | 0.975904 | 13.314080 | | 13 | 14.353566 | -1.065152 | 0.975904 | 13.314080 | | 14 | 14.715099 | -0.713826 | 0.980698 | 14.015051 | | 15 | 19.225410 | -1.804522 | 0.949854 | 17.511378 | | 16 | 19.225410 | -1.804522 | 0.949854 | 17.511378 | | 17 | 19.849140 | -0.916361 | 0.971264 | 18.959111 | | 18 | 28.508400 | -1.046108 | 0.704564 | 27.771349 | | 19 | 28.508400 | -1.046108 | 0.704564 | 27.771349 | | 20 | 28.843844 | -2.856975 | 0.911659 | 26.239258 | | 21 | 36.381475 | -2.162150 | 0.560862 | 35.168807 | | 22 | 36.381475 | -2.162150 | 0.560862 | 35.168807 | | 23 | 41.112463 | -2.255244 | 0.853205 | 39.188277 | | 24 | 41.112463 | -2.255244 | 0.853205 | 39.188277 | | 25 | 43.385312 | -2.376992 | 0.304077 | 42.662524 | | 26 | 50.773932 | -3.195835 | 0.279189 | 49.881688 | | 27 | 52.562421 | -2.992977 | 0.553979 | 50.904375 | | 28 | 52.562421 | -2.992977 | 0.553979 | 50.904375 | | 29 | 55.224445 | -5.298389 | 0.136386 | 54.501818 | | 30 | 61.839044 | -2.745417 | 0.081091 | 61.616416 | | 31 | 70.538325 | -5.744135 | 0.194765 | 69.419568 | | 32 | 70.538326 | -5.744135 | 0.194765 | 69.419568 | | 33 | 81.541638 | -2.680653 | 0.181757 | 81.054411 | | 34 | 85.234464 | -7.063990 | 0.204954 | 83.786671 | | 35 | 85.234464 | -7.063990 | 0.204954 | 83.786671 | | 36 | 104.129570 | -2.911242 | 0.139615 | 103.723117 | | 37 | 104.129570 | -2.911242 | 0.139615 | 103.723117 | | 38 | 107.722025 | 0.219160 | 0.356736 | 107.800207 | | 39 | 107.722025 | 0.219160 | 0.356736 | 107.800207 | | 40 | 108.348726 | -3.428376 | 0.233527 | 107.548109 | | 41 | 108.348726 | -3.428376 | 0.233527 | 107.548109 | | 42 | 120.928663 | -2.478034 | 0.324866 | 120.123633 | | 43 | 120.928663 | -2.478034 | 0.324866 | 120.123633 | | 44 | 123.078354 | -2.692674 | 0.453735 | 121.856592 | | 45 | 123.490046 | -2.587678 | 0.181541 | 123.020276 | | 46 | 129.810842 | -2.082308 | 0.076939 | 129.650632 | | 47 | 129.810842 | -2.082308 | 0.076939 | 129.650632 | | 48 | 131.403601 | -3.903954 | 0.512707 | 129.402015 | | 49 | 131.403601 | -3.903954 | 0.512707 | 129.402015 | | 50 | 133.493225 | -0.773691 | 0.058231 | 133.448172 | | 51 | 133.493225 | -0.773691 | 0.058231 | 133.448172 | | 52 | 135.041323 | 4.438825 | 0.179522 | 135.838189 | | 53 | 144.269784 | -8.661457 | 0.110481 | 143.312862 | | 54 | 144.269784 | -8.661457 | 0.110481 | 143.312862 | | 55 | 146.783706 | -3.053662 | 0.152579 | 146.317781 | | 56 | 146.783706 | -3.053662 | 0.152579 | 146.317781 | | 57 | 149.364558 | -2.375762 | 0.533626 | 148.096791 | | 58 | 149.364558 | -2.375762 | 0.533626 | 148.096791 | | 59 | 154.421218 | -3.253161 | 0.081957 | 154.154598 | | 60 | 167.175341 | -2.514992 | 0.221434 | 166.618435 | | 61 | 167.175341 | -2.514992 | 0.221435 | 166.618435 | | 62 | 171.149119 | -9.988714 | 0.127172 | 169.878829 | | 63 | 186.406658 | -3.325837 | 0.134266 | 185.960113 | | 64 | 186.406658 | -3.325837 | 0.134266 | 185.960113 | | 65 | 194.834186 | -1.500570 | 0.078481 | 194.716420 | | 66 | 237.678865 | 0.221111 | 0.128905 | 237.707367 | | 67 | 293.069009 | -1.483307 | 0.458664 | 292.388669 | | 68 | 315.629884 | -1.942785 | 0.287759 | 315.070831 | | 69 | 329.612602 | -5.477901 | 0.324252 | 327.836380 | | 70 | 585.641701 | -3.509488 | 0.104403 | 585.275301 | ------------------------------------------------------------------------------- G0W0 HOMO energy (eV): -17.062440 G0W0 LUMO energy (eV): 3.150242 G0W0 HOMO-LUMO gap (eV): 20.212682 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@RPA@G0W0 correlation energy (singlet) = -0.4705896733 Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 Tr@RPA@G0W0 correlation energy = -0.4705896733 Tr@RPA@G0W0 total energy = -109.4540706320 ------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.353068 | 9.607483 | | 2 | 0.364675 | 9.923313 | | 3 | 0.364675 | 9.923314 | | 4 | 0.377380 | 10.269042 | | 5 | 0.377380 | 10.269042 | | 6 | 0.542092 | 14.751075 | | 7 | 0.542092 | 14.751076 | | 8 | 0.552887 | 15.044820 | | 9 | 0.699191 | 19.025964 | | 10 | 0.703836 | 19.152366 | | 11 | 0.703836 | 19.152366 | | 12 | 0.720578 | 19.607916 | | 13 | 0.753592 | 20.506292 | | 14 | 0.753592 | 20.506292 | | 15 | 0.784868 | 21.357355 | | 16 | 0.784868 | 21.357355 | | 17 | 0.799999 | 21.769093 | | 18 | 0.801162 | 21.800717 | | 19 | 0.801162 | 21.800717 | | 20 | 0.801672 | 21.814603 | | 21 | 0.830332 | 22.594481 | | 22 | 0.854779 | 23.259718 | | 23 | 0.854779 | 23.259718 | | 24 | 0.871994 | 23.728169 | | 25 | 0.900842 | 24.513162 | | 26 | 0.900842 | 24.513162 | | 27 | 0.945402 | 25.725711 | | 28 | 0.945402 | 25.725711 | | 29 | 0.955241 | 25.993445 | | 30 | 0.955908 | 26.011588 | | 31 | 0.957045 | 26.042513 | | 32 | 0.957045 | 26.042513 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 9.607483 eV -------------------------------- 6 -> 9 = -0.496324 7 -> 8 = 0.496324 -------------------------------- Excitation n. 2: 9.923313 eV -------------------------------- 5 -> 8 = 0.702034 5 -> 15 = 0.076112 -------------------------------- Excitation n. 3: 9.923314 eV -------------------------------- 5 -> 9 = 0.702034 5 -> 16 = -0.076112 -------------------------------- Excitation n. 4: 10.269042 eV -------------------------------- 6 -> 9 = -0.497299 7 -> 8 = -0.497299 -------------------------------- Excitation n. 5: 10.269042 eV -------------------------------- 6 -> 8 = 0.497299 7 -> 9 = -0.497299 -------------------------------- Excitation n. 6: 14.751075 eV -------------------------------- 4 -> 8 = -0.703271 -------------------------------- Excitation n. 7: 14.751076 eV -------------------------------- 4 -> 9 = 0.703271 -------------------------------- Excitation n. 8: 15.044820 eV -------------------------------- 4 -> 10 = 0.129096 5 -> 17 = 0.078902 5 -> 20 = -0.081112 6 -> 8 = 0.494507 7 -> 9 = 0.494507 6 <- 8 = -0.097992 7 <- 9 = -0.097992 -------------------------------- Excitation n. 9: 19.025964 eV -------------------------------- 5 -> 10 = -0.698790 5 -> 14 = 0.082555 -------------------------------- Excitation n. 10: 19.152366 eV -------------------------------- 7 -> 10 = 0.704047 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 20.212682 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 9.607483 9.245842 -0.361641 1.037079 2 9.923313 9.502111 -0.421202 1.080279 3 9.923314 9.502111 -0.421202 1.080279 4 10.269042 9.851028 -0.418014 1.027153 5 10.269042 9.851028 -0.418014 1.027153 6 14.751075 14.454662 -0.296414 1.008636 7 14.751076 14.454662 -0.296414 1.008636 8 15.044820 14.589477 -0.455344 0.962794 9 19.025964 18.957066 -0.068898 0.937244 10 19.152366 19.051629 -0.100737 1.007678 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: triplet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.274279 | 7.463520 | | 2 | 0.299078 | 8.138317 | | 3 | 0.299078 | 8.138318 | | 4 | 0.313059 | 8.518780 | | 5 | 0.313059 | 8.518780 | | 6 | 0.353068 | 9.607483 | | 7 | 0.422015 | 11.483622 | | 8 | 0.422015 | 11.483622 | | 9 | 0.645891 | 17.575593 | | 10 | 0.671445 | 18.270945 | | 11 | 0.671445 | 18.270945 | | 12 | 0.676579 | 18.410640 | | 13 | 0.733209 | 19.951641 | | 14 | 0.733209 | 19.951641 | | 15 | 0.748216 | 20.360006 | | 16 | 0.767507 | 20.884925 | | 17 | 0.767619 | 20.887983 | | 18 | 0.767619 | 20.887983 | | 19 | 0.777543 | 21.158022 | | 20 | 0.777543 | 21.158022 | | 21 | 0.777602 | 21.159615 | | 22 | 0.799999 | 21.769093 | | 23 | 0.838352 | 22.812717 | | 24 | 0.838352 | 22.812717 | | 25 | 0.866594 | 23.581222 | | 26 | 0.874169 | 23.787351 | | 27 | 0.874169 | 23.787351 | | 28 | 0.914295 | 24.879225 | | 29 | 0.936795 | 25.491484 | | 30 | 0.936795 | 25.491484 | | 31 | 0.937183 | 25.502045 | | 32 | 0.937183 | 25.502045 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 7.463520 eV -------------------------------- 6 -> 8 = 0.496876 6 -> 15 = 0.085894 7 -> 9 = 0.496876 7 -> 16 = -0.085894 -------------------------------- Excitation n. 2: 8.138317 eV -------------------------------- 5 -> 8 = -0.701104 5 -> 15 = -0.093800 -------------------------------- Excitation n. 3: 8.138318 eV -------------------------------- 5 -> 9 = -0.701104 5 -> 16 = 0.093800 -------------------------------- Excitation n. 4: 8.518780 eV -------------------------------- 6 -> 8 = -0.098070 6 -> 9 = 0.486294 6 -> 16 = -0.072562 7 -> 8 = 0.486294 7 -> 9 = 0.098070 7 -> 15 = 0.072562 -------------------------------- Excitation n. 5: 8.518780 eV -------------------------------- 6 -> 8 = 0.486294 6 -> 9 = 0.098070 6 -> 15 = 0.072562 7 -> 8 = 0.098070 7 -> 9 = -0.486294 7 -> 16 = 0.072562 -------------------------------- Excitation n. 6: 9.607483 eV -------------------------------- 6 -> 9 = 0.496324 7 -> 8 = -0.496324 -------------------------------- Excitation n. 7: 11.483622 eV -------------------------------- 4 -> 8 = 0.700316 4 -> 15 = 0.095386 -------------------------------- Excitation n. 8: 11.483622 eV -------------------------------- 4 -> 9 = 0.700316 4 -> 16 = -0.095386 -------------------------------- Excitation n. 9: 17.575593 eV -------------------------------- 4 -> 11 = 0.108049 5 -> 10 = 0.682622 6 -> 12 = 0.089661 7 -> 13 = -0.089661 -------------------------------- Excitation n. 10: 18.270945 eV -------------------------------- 5 -> 13 = 0.090731 7 -> 10 = -0.693060 7 -> 14 = 0.091353 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 20.212682 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 7.463520 7.050947 -0.412573 1.308495 2 8.138317 7.661509 -0.476809 1.058529 3 8.138318 7.661509 -0.476809 1.058529 4 8.518780 8.120428 -0.398352 1.130919 5 8.518780 8.120428 -0.398352 1.130919 6 9.607483 9.245842 -0.361641 1.037079 7 11.483622 11.038830 -0.444792 1.019101 8 11.483622 11.038830 -0.444792 1.019101 9 17.575593 17.371140 -0.204453 0.878743 10 18.270945 18.124838 -0.146108 1.030999 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.3780416634 Tr@BSE@G0W0 correlation energy (triplet) = -0.0878104090 Tr@BSE@G0W0 correlation energy = -0.4658520724 Tr@BSE@G0W0 total energy = -109.4493330311 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 64.499 seconds Total CPU time for QuAcK = 70.726 seconds