206 significant shell pairs computed in 0.000099 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.598876 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 2 Number of spin-down electron 0 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 7.3699318893 ------------------ Nuclear repulsion energy = 0.1356864643 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Atom n. 2 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Number of shells 20 ------------------ ------------------ Number of basis functions 70 ------------------ Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.755 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9936347217 | -0.6217774010 | 1.000000 | | 2 | -0.9992258987 | -0.6246980312 | 0.009924 | | 3 | -0.9997710939 | -0.6250369089 | 0.004027 | | 4 | -0.9998432152 | -0.6251289858 | 0.001608 | | 5 | -0.9998538076 | -0.6251631610 | 0.000637 | | 6 | -0.9998554106 | -0.6251766517 | 0.000251 | | 7 | -0.9998556553 | -0.6251820234 | 0.000099 | | 8 | -0.9998556928 | -0.6251841608 | 0.000039 | | 9 | -0.9998556985 | -0.6251850097 | 0.000015 | | 10 | -0.9998556994 | -0.6251853464 | 0.000006 | | 11 | -0.9998556995 | -0.6251854798 | 0.000002 | | 12 | -0.9998556996 | -0.6251855325 | 0.000001 | | 13 | -0.9998556996 | -0.6251855534 | 0.000000 | | 14 | -0.9998556996 | -0.6251855617 | 0.000000 | | 15 | -0.9998556996 | -0.6251855649 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.2711714635 au One-electron a energy: -1.2711714635 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0002906864 au Kinetic a energy: 1.0002906864 au Kinetic b energy: 0.0000000000 au Potential energy: -2.2714621499 au Potential a energy: -2.2714621499 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1356292997 au Two-electron aa energy: 0.1356292997 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7608148647 au Hartree aa energy: 0.7608148647 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6251855649 au Exchange a energy: -0.6251855649 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1355421638 au Nuclear repulsion: 0.1356864643 au UHF energy: -0.9998556996 au ------------------------------------------------- UHF HOMO a energy: -13.521674 eV UHF LUMO a energy: 5.914725 eV UHF HOMOa-LUMOa gap: 19.436399 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.921096 eV UHF HOMOb-LUMOb gap : 0.000000 eV ------------------------------------------------- S (exact) : 3.000000 S : 3.000000 (exact) : 2.000000 : 2.000000 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. 0.000000 0.000000 0.000000 0.000000 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.71062387 -0.71915168 -0.01138756 -0.08856840 0.06160483 2 -0.00352893 0.00346112 -0.15094811 -0.18415645 -0.01048970 3 -0.00636221 0.00448105 1.67233488 1.95776085 0.15156798 4 -0.00244739 0.00136408 -1.28519413 -1.51979114 -0.22151618 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00002134 0.00005051 -0.06118778 0.08546595 0.53788780 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00004936 -0.00005432 0.22084608 -0.30849034 -1.94273450 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00040908 0.00047687 -0.11112903 0.16045533 1.06420649 14 0.00051930 -0.00050000 -0.01593514 -0.01761388 -0.00056604 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00051930 -0.00050000 -0.01593514 -0.01761388 -0.00056604 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00053334 -0.00048657 -0.01522439 -0.01849764 -0.00089389 20 0.00079007 -0.00055905 -0.17624602 -0.20941063 -0.00958072 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00079007 -0.00055905 -0.17624602 -0.20941063 -0.00958072 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00079204 -0.00055288 -0.17986520 -0.20485662 -0.00837982 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 0.00000420 0.00002297 -0.04003016 0.05579976 0.35092470 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 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0.00000000 -0.97555497 0.06772080 0.10087298 43 -5.95383854 -2.33264488 0.00000000 0.00000000 0.00000000 44 -2.33264488 5.95383854 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 6.30962786 -0.25152299 -0.37583905 46 0.44099510 0.17277676 0.00000000 0.00000000 0.00000000 47 0.17277676 -0.44099510 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -0.48869330 0.05904512 0.08241762 49 0.00000000 0.00000000 -0.12935967 3.50563275 -3.51493059 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00012780 0.00005007 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 -0.12935967 3.50563275 -3.51493059 53 0.00005007 -0.00012780 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 -0.13716599 3.51306471 -3.50585487 55 0.00000000 0.00000000 0.20607598 3.27043416 -3.27916042 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.00010147 -0.00003976 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.20607598 3.27043416 -3.27916042 59 -0.00003976 0.00010147 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.21285260 3.25772575 -3.29455729 61 3.33907190 1.30820964 0.00000000 0.00000000 0.00000000 62 0.58504914 -1.49327835 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.57235294 0.04881114 0.07392239 64 1.49327835 0.58504914 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 1.49329133 0.58505422 0.00000000 0.00000000 0.00000000 67 1.30820964 -3.33907190 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.57235294 0.04881114 0.07392239 69 0.58505422 -1.49329133 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -3.51701518 0.11132341 0.16790526 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.50300049 2 -0.49691237 3 0.21736213 4 0.26550052 5 0.46565919 6 0.47673572 7 0.47673572 8 0.48000506 9 0.48000506 10 0.51053489 11 1.12581925 12 1.12617209 13 1.80009084 14 1.82289436 15 1.82289436 16 1.82826453 17 1.82826453 18 1.87094289 19 2.06817104 20 2.06817104 21 2.06819112 22 2.06819112 23 2.06819168 24 2.06819168 25 2.06820170 26 2.06820170 27 2.06912694 28 2.07041341 29 3.05658382 30 3.05867115 31 4.40388163 32 4.42809709 33 4.42809709 34 4.43361135 35 4.43361135 36 4.47686382 37 6.05508884 38 6.05508884 39 6.05508937 40 6.05508937 41 6.05509110 42 6.05509110 43 6.05509127 44 6.05509127 45 6.05509393 46 6.05509393 47 6.05509409 48 6.05509409 49 6.05512651 50 6.05515063 51 8.12095317 52 8.12095317 53 8.12096000 54 8.12096000 55 8.12096035 56 8.12096035 57 8.12096152 58 8.12096152 59 8.12147384 60 8.12187842 61 9.63564481 62 9.63743929 63 9.68941054 64 9.69893405 65 9.69893405 66 9.70163204 67 9.70163204 68 9.72731275 69 22.39380251 70 22.44885638 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.03384964 2 0.05974547 3 0.33910246 4 0.36640523 5 0.53232589 6 0.54300514 7 0.54300514 8 0.54641274 9 0.54641274 10 0.57958756 11 1.22082857 12 1.22130358 13 1.86967043 14 1.89187152 15 1.89187152 16 1.89710239 17 1.89710239 18 1.93862659 19 2.11297866 20 2.11297866 21 2.11299112 22 2.11299112 23 2.11299156 24 2.11299156 25 2.11299276 26 2.11299276 27 2.11397556 28 2.11522471 29 3.13223432 30 3.13437515 31 4.45255119 32 4.47635662 33 4.47635662 34 4.48177489 35 4.48177489 36 4.52433123 37 6.08680417 38 6.08680417 39 6.08680434 40 6.08680434 41 6.08680641 42 6.08680641 43 6.08680658 44 6.08680658 45 6.08680963 46 6.08680963 47 6.08680981 48 6.08680981 49 6.08684200 50 6.08686448 51 8.16511525 52 8.16511525 53 8.16512122 54 8.16512122 55 8.16512153 56 8.16512153 57 8.16512179 58 8.16512179 59 8.16563615 60 8.16603080 61 9.69625440 62 9.69817196 63 9.73396564 64 9.74201147 65 9.74201147 66 9.74467895 67 9.74467895 68 9.77130910 69 22.40581075 70 22.46088409 Total CPU time for UHF = 1.225 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.348 seconds ************************************************ | One-shot G0W0 calculation | | *** Unrestricted version *** | ************************************************ Tamm-Dancoff approximation activated! ------------------------------------------------------------- RPA@UHF calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.731218 | 19.897466 | | 2 | 0.735587 | 20.016345 | | 3 | 0.793470 | 21.591429 | | 4 | 0.797494 | 21.700920 | | 5 | 0.977989 | 26.612445 | | 6 | 0.977989 | 26.612445 | | 7 | 0.978309 | 26.621142 | | 8 | 0.978309 | 26.621142 | | 9 | 0.979962 | 26.666124 | | 10 | 0.985139 | 26.807008 | | 11 | 1.040204 | 28.305386 | | 12 | 1.040204 | 28.305386 | | 13 | 1.044012 | 28.409022 | | 14 | 1.044012 | 28.409022 | | 15 | 1.056689 | 28.753963 | | 16 | 1.059290 | 28.824760 | | 17 | 1.626382 | 44.256098 | | 18 | 1.626433 | 44.257504 | | 19 | 1.702796 | 46.335437 | | 20 | 1.702841 | 46.336672 | ------------------------------------------------------------- *** Quasiparticle energies obtained by linearization *** -------------------------------------------------------------------------------------------------------------------------------- Unrestricted one-shot G0W0 calculation (eV) -------------------------------------------------------------------------------------------------------------------------------- | | e_HF | Sig_c | Z | e_QP | | #| up dw | up dw | up dw | up dw | -------------------------------------------------------------------------------------------------------------------------------- | 1| -13.687340 0.921096| 0.013271 -0.683333| 0.964760 0.984324| -13.674537 0.248475| | 2| -13.521674 1.625757| 0.007993 -0.812602| 0.964475 0.981174| -13.513965 0.828453| | 3| 5.914725 9.227448| -0.143959 -1.045400| 0.994397 0.968415| 5.771573 8.215067| | 4| 7.224637 9.970394| -0.137851 -0.910859| 0.994854 0.971359| 7.087495 9.085624| | 5| 12.671232 14.485325| -0.273883 -0.569535| 0.991047 0.978025| 12.399801 13.928306| | 6| 12.972640 14.775922| -0.280650 -0.562634| 0.990921 0.978925| 12.694538 14.225146| | 7| 12.972640 14.775922| -0.280650 -0.562634| 0.990921 0.978925| 12.694538 14.225146| | 8| 13.061603 14.868648| -0.283506 -0.566915| 0.990826 0.978724| 12.780698 14.313794| | 9| 13.061603 14.868648| -0.283506 -0.566915| 0.990826 0.978724| 12.780698 14.313794| | 10| 13.892362 15.771381| -0.312255 -0.637965| 0.989822 0.973491| 13.583285 15.150328| | 11| 30.635102 33.220437| -0.535621 -0.423474| 0.822966 0.617493| 30.194304 32.958945| | 12| 30.644704 33.233363| -0.533808 -0.422489| 0.817494 0.626447| 30.208319 32.968696| | 13| 48.982967 50.876324| -0.812253 -0.981724| 0.941374 0.928015| 48.218333 49.965270| | 14| 49.603482 51.480446| -0.842233 -1.033972| 0.948910 0.933154| 48.804279 50.515592| | 15| 49.603482 51.480446| -0.842233 -1.033972| 0.948910 0.933154| 48.804279 50.515592| | 16| 49.749612 51.622785| -0.849471 -1.043867| 0.948087 0.932351| 48.944240 50.649535| | 17| 49.749612 51.622785| -0.849471 -1.043867| 0.948087 0.932351| 48.944240 50.649535| | 18| 50.910949 52.752717| -0.881757 -1.242493| 0.778783 0.770847| 50.224252 51.794944| | 19| 56.277800 57.497078| -0.572908 -0.662781| 0.939362 0.944589| 55.739633 56.871023| | 20| 56.277800 57.497078| -0.572908 -0.662781| 0.939362 0.944589| 55.739633 56.871023| | 21| 56.278347 57.497417| -0.554899 -0.654827| 0.955849 0.951087| 55.747947 56.874620| | 22| 56.278347 57.497417| -0.554899 -0.654827| 0.955849 0.951087| 55.747947 56.874620| | 23| 56.278362 57.497429| -0.554674 -0.654588| 0.955835 0.951071| 55.748185 56.874869| | 24| 56.278362 57.497429| -0.554674 -0.654588| 0.955835 0.951071| 55.748185 56.874869| | 25| 56.278635 57.497462| -0.568478 -0.659432| 0.940304 0.944786| 55.744093 56.874439| | 26| 56.278635 57.497462| -0.568478 -0.659432| 0.940304 0.944786| 55.744093 56.874439| | 27| 56.303812 57.524205| -0.581189 -0.663251| 0.925956 0.941075| 55.765657 56.900036| | 28| 56.338818 57.558196| -0.572283 -0.658250| 0.932273 0.941618| 55.805295 56.938376| | 29| 83.173882 85.232437| 0.426812 0.272866| 0.730926 0.723548| 83.485850 85.429869| | 30| 83.230681 85.290692| 0.447916 0.285575| 0.729652 0.717877| 83.557504 85.495700| | 31| 119.835723 121.160089| -0.647668 -0.683170| 0.856050 0.893981| 119.281287 120.549348| | 32| 120.494659 121.807868| -0.718776 -0.761896| 0.734768 0.816393| 119.966525 121.185862| | 33| 120.494659 121.807868| -0.718776 -0.761896| 0.734768 0.816393| 119.966525 121.185862| | 34| 120.644710 121.955306| -0.746664 -0.767955| 0.675162 0.862230| 120.140591 121.293152| | 35| 120.644710 121.955306| -0.746664 -0.767955| 0.675162 0.862230| 120.140591 121.293152| | 36| 121.821669 123.113324| -0.715428 -0.755525| 0.813890 0.776611| 121.239390 122.526574| | 37| 164.767360 165.630378| -0.759344 -0.797693| 0.959926 0.957915| 164.038446 164.866256| | 38| 164.767360 165.630378| -0.759344 -0.797693| 0.959926 0.957915| 164.038446 164.866256| | 39| 164.767374 165.630383| -0.759365 -0.797693| 0.959898 0.957915| 164.038461 164.866261| | 40| 164.767374 165.630383| -0.759365 -0.797693| 0.959898 0.957915| 164.038461 164.866261| | 41| 164.767421 165.630439| -0.759660 -0.798059| 0.960118 0.957996| 164.038059 164.865901| | 42| 164.767421 165.630439| -0.759660 -0.798059| 0.960118 0.957996| 164.038059 164.865901| | 43| 164.767426 165.630443| -0.759660 -0.798058| 0.960118 0.957996| 164.038063 164.865906| | 44| 164.767426 165.630443| -0.759660 -0.798058| 0.960118 0.957996| 164.038063 164.865906| | 45| 164.767498 165.630527| -0.759907 -0.798323| 0.960138 0.958018| 164.037883 164.865719| | 46| 164.767498 165.630527| -0.759907 -0.798323| 0.960138 0.958018| 164.037883 164.865719| | 47| 164.767503 165.630531| -0.759907 -0.798323| 0.960138 0.958018| 164.037887 164.865724| | 48| 164.767503 165.630531| -0.759907 -0.798323| 0.960138 0.958018| 164.037887 164.865724| | 49| 164.768385 165.631407| -0.758929 -0.797443| 0.959463 0.957753| 164.040221 164.867654| | 50| 164.769041 165.632019| -0.758985 -0.797509| 0.959383 0.957806| 164.040884 164.868161| | 51| 220.982391 222.184103| -2.219204 -2.312623| 0.867472 0.860549| 219.057293 220.193978| | 52| 220.982391 222.184103| -2.219204 -2.312623| 0.867472 0.860549| 219.057293 220.193978| | 53| 220.982577 222.184265| -2.226150 -2.320193| 0.867934 0.861463| 219.050425 220.185505| | 54| 220.982577 222.184265| -2.226150 -2.320193| 0.867934 0.861463| 219.050425 220.185505| | 55| 220.982587 222.184274| -2.226144 -2.320188| 0.867934 0.861463| 219.050441 220.185518| | 56| 220.982587 222.184274| -2.226144 -2.320188| 0.867934 0.861463| 219.050441 220.185518| | 57| 220.982619 222.184281| -2.219157 -2.312566| 0.867477 0.860555| 219.057552 220.194192| | 58| 220.982619 222.184281| -2.219157 -2.312566| 0.867477 0.860555| 219.057552 220.194192| | 59| 220.996560 222.198277| -2.216082 -2.307659| 0.864759 0.853803| 219.080184 220.227992| | 60| 221.007569 222.209016| -2.218177 -2.310391| 0.866076 0.856796| 219.086460 220.229483| | 61| 262.199250 263.848522| -2.696434 -2.760890| 0.893346 0.892289| 259.790402 261.385008| | 62| 262.248081 263.900701| -2.704766 -2.808453| 0.892341 0.889869| 259.834508 261.401544| | 63| 263.662290 264.874697| -1.742998 -1.889283| 0.927376 0.921345| 262.045876 263.134015| | 64| 263.921439 265.093635| -1.700048 -1.767852| 0.928875 0.925680| 262.342306 263.457169| | 65| 263.921439 265.093635| -1.700048 -1.767852| 0.928875 0.925680| 262.342306 263.457169| | 66| 263.994855 265.166220| -1.705183 -1.773150| 0.928498 0.925286| 262.411596 263.525549| | 67| 263.994855 265.166220| -1.705183 -1.773150| 0.928498 0.925286| 262.411596 263.525549| | 68| 264.693662 265.890864| -1.815202 -1.924956| 0.920371 0.916008| 263.023002 264.127588| | 69| 609.366404 609.693165| -0.952260 -0.956093| 0.966366 0.966105| 608.446173 608.769479| | 70| 610.864497 611.191787| -1.009428 -1.013730| 0.962200 0.961895| 609.893226 610.216686| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: 0.248475 eV UG0W0 HOMO-LUMO gap : 0.248475 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028133 au RPA@UG0W0 correlation energy: -0.028277 au GM@UG0W0 total energy : -1.053987 au GM@UG0W0 correlation energy: -0.054131 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.024169 | 0.657667 | | 2 | 0.024238 | 0.659547 | | 3 | 0.376974 | 10.257981 | | 4 | 0.377250 | 10.265494 | | 5 | 0.454619 | 12.370801 | | 6 | 0.454763 | 12.374730 | | 7 | 0.585339 | 15.927896 | | 8 | 0.586099 | 15.948564 | | 9 | 0.598595 | 16.288590 | | 10 | 0.598595 | 16.288590 | | 11 | 0.598657 | 16.290282 | | 12 | 0.598657 | 16.290282 | | 13 | 0.708736 | 19.285691 | | 14 | 0.709815 | 19.315046 | | 15 | 0.886203 | 24.114810 | | 16 | 0.886828 | 24.131829 | | 17 | 0.891075 | 24.247391 | | 18 | 0.891075 | 24.247391 | | 19 | 0.891149 | 24.249396 | | 20 | 0.891149 | 24.249396 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.657667 eV f = 0.0000 = 0.0031 ------------------------------------------------------------- 1A -> 2B = -0.638765 1A -> 4B = 0.261124 2A -> 1B = 0.646450 2A -> 3B = -0.310778 ------------------------------------------------------------- Excitation n. 2: 0.659547 eV f = 0.0000 = 1.9969 ------------------------------------------------------------- 1A -> 1B = -0.633502 1A -> 3B = 0.305886 2A -> 2B = 0.652232 2A -> 4B = -0.265103 ------------------------------------------------------------- Excitation n. 3: 10.257981 eV f = 0.0000 = 0.2994 ------------------------------------------------------------- 1A -> 2B = 0.611929 1A -> 4B = -0.137681 2A -> 1B = 0.753144 2A -> 3B = 0.184677 ------------------------------------------------------------- Excitation n. 4: 10.265494 eV f = 0.0000 = 0.2885 ------------------------------------------------------------- 1A -> 1B = -0.762019 1A -> 3B = -0.163781 2A -> 2B = -0.609512 2A -> 4B = 0.123824 ------------------------------------------------------------- Excitation n. 5: 12.370801 eV f = 0.0000 = 0.9342 ------------------------------------------------------------- 1A -> 1B = 0.121894 1A -> 3B = 0.657229 2A -> 2B = -0.446089 2A -> 4B = -0.569669 ------------------------------------------------------------- Excitation n. 6: 12.374730 eV f = 0.0000 = 0.9139 ------------------------------------------------------------- 1A -> 2B = -0.462482 1A -> 4B = -0.544758 2A -> 1B = 0.109536 2A -> 3B = 0.669372 ------------------------------------------------------------- Excitation n. 7: 15.927896 eV f = 0.0000 = 0.9426 ------------------------------------------------------------- 1A -> 4B = 0.396093 1A -> 10B = -0.550353 2A -> 3B = 0.338381 2A -> 5B = -0.645890 ------------------------------------------------------------- Excitation n. 8: 15.948564 eV f = 0.0000 = 0.9385 ------------------------------------------------------------- 1A -> 3B = -0.353506 1A -> 5B = 0.629890 2A -> 4B = -0.390461 2A -> 10B = 0.562650 ------------------------------------------------------------- Excitation n. 9: 16.288590 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.333683 1A -> 9B = -0.607874 2A -> 6B = 0.333389 2A -> 7B = -0.634481 ------------------------------------------------------------- Excitation n. 10: 16.288590 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.607874 1A -> 9B = -0.333683 2A -> 6B = -0.634481 2A -> 7B = -0.333389 ------------------------------------------------------------- Excitation n. 11: 16.290282 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.438738 1A -> 7B = 0.546130 2A -> 8B = 0.454552 2A -> 9B = 0.545161 ------------------------------------------------------------- Excitation n. 12: 16.290282 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.546130 1A -> 7B = -0.438738 2A -> 8B = 0.545161 2A -> 9B = -0.454552 ------------------------------------------------------------- Excitation n. 13: 19.285691 eV f = 0.0000 = 0.8563 ------------------------------------------------------------- 1A -> 3B = -0.552395 1A -> 5B = -0.384906 2A -> 4B = -0.645623 2A -> 10B = -0.356475 ------------------------------------------------------------- Excitation n. 14: 19.315046 eV f = 0.0000 = 0.8569 ------------------------------------------------------------- 1A -> 4B = 0.662702 1A -> 10B = 0.343070 2A -> 3B = 0.537299 2A -> 5B = 0.389261 ------------------------------------------------------------- Excitation n. 15: 24.114810 eV f = 0.0000 = 0.9982 ------------------------------------------------------------- 1A -> 5B = -0.660594 2A -> 10B = 0.736650 ------------------------------------------------------------- Excitation n. 16: 24.131829 eV f = 0.0000 = 0.9978 ------------------------------------------------------------- 1A -> 10B = -0.751862 2A -> 5B = 0.643042 ------------------------------------------------------------- Excitation n. 17: 24.247391 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.616504 1A -> 7B = -0.355669 2A -> 8B = 0.614717 2A -> 9B = 0.339859 ------------------------------------------------------------- Excitation n. 18: 24.247391 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.355669 1A -> 7B = -0.616504 2A -> 8B = -0.339859 2A -> 9B = 0.614717 ------------------------------------------------------------- Excitation n. 19: 24.249396 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.717729 2A -> 6B = 0.695075 ------------------------------------------------------------- Excitation n. 20: 24.249396 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.717729 2A -> 7B = 0.695075 Thomas-Reiche-Kuhn sum rule = 0.000000 ------------------------------------------------------------------------------- Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000 Tr@BSE@UG0W0 correlation energy (spin-flip) = -0.0000000000 Tr@BSE@UG0W0 correlation energy = -0.0000000000 Tr@BSE@UG0W0 total energy = -0.9998556996 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.482 seconds Total CPU time for QuAcK = 17.812 seconds