From 40166bb38c4d1d023075166273cdd54cf46e130f Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Fri, 15 Jan 2021 11:04:59 +0100 Subject: [PATCH] Be results --- output/Be/BSE@qsGW_methods | 21 + output/Be/BSE@qsGW_options | 18 + output/Be/BSE@qsGW_output | 880 ++++++++++++++++++++++++++++++++++ output/Be/dBSE@qsGW_methods | 21 + output/Be/dBSE@qsGW_options | 18 + output/Be/dBSE@qsGW_output | 924 ++++++++++++++++++++++++++++++++++++ 6 files changed, 1882 insertions(+) create mode 100644 output/Be/BSE@qsGW_methods create mode 100644 output/Be/BSE@qsGW_options create mode 100644 output/Be/BSE@qsGW_output create mode 100644 output/Be/dBSE@qsGW_methods create mode 100644 output/Be/dBSE@qsGW_options create mode 100644 output/Be/dBSE@qsGW_output diff --git a/output/Be/BSE@qsGW_methods b/output/Be/BSE@qsGW_methods new file mode 100644 index 0000000..2042063 --- /dev/null +++ b/output/Be/BSE@qsGW_methods @@ -0,0 +1,21 @@ +# RHF UHF KS MOM + F T F F +# MP2* MP3 MP2-F12 + F F F +# CCD CCSD CCSD(T) + F F F +# drCCD rCCD lCCD pCCD + F F F F +# CIS* CIS(D) CID CISD + F F F F +# RPA* RPAx* ppRPA + F F F +# G0F2 evGF2 G0F3 evGF3 + F F F F +# G0W0* evGW* qsGW* + T F T +# G0T0 evGT qsGT + F F F +# MCMP2 + F +# * unrestricted version available diff --git a/output/Be/BSE@qsGW_options b/output/Be/BSE@qsGW_options new file mode 100644 index 0000000..a433c62 --- /dev/null +++ b/output/Be/BSE@qsGW_options @@ -0,0 +1,18 @@ +# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess + 900 0.0000001 T 5 1 1 T +# MP: + +# CC: maxSCF thresh DIIS n_diis + 64 0.0000001 T 5 +# spin: TDA singlet triplet spin_conserved spin_flip + T T T F T +# GF: maxSCF thresh DIIS n_diis lin eta renorm + 256 0.00001 T 5 T 0.0 3 +# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 + 256 0.00001 T 5 T 0.00367493 F F F F F +# ACFDT: AC Kx XBS + F F T +# BSE: BSE dBSE dTDA evDyn + T F F F +# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift + 1000000 100000 10 0.3 10000 1234 T diff --git a/output/Be/BSE@qsGW_output b/output/Be/BSE@qsGW_output new file mode 100644 index 0000000..e28156f --- /dev/null +++ b/output/Be/BSE@qsGW_output @@ -0,0 +1,880 @@ +15 significant shell pairs computed in 0.000025 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 0.006196 seconds + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 1 + ---------------------- + + ---------------------- +Number of spin-up electron 3 +Number of spin-down electron 1 + Total number of electron 4 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 4.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 + + ------------------ + Nuclear repulsion energy = 0.0000000000 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 5 + ------------------ + s-type shell with K = 6 + Exponents Contraction + 1264.5856900000 0.0019447576 + 189.9368060000 0.0148350520 + 43.1590890000 0.0720905463 + 12.0986627000 0.2371541500 + 3.8063232200 0.4691986519 + 1.2728903000 0.3565202279 + s-type shell with K = 3 + Exponents Contraction + 3.1964630980 -0.1126487285 + 0.7478133038 -0.2295064079 + 0.2199663302 1.1869167640 + s-type shell with K = 1 + Exponents Contraction + 0.0823099007 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 3.1964630980 0.0559801998 + 0.7478133038 0.2615506110 + 0.2199663302 0.7939723389 + p-type shell with K = 1 + Exponents Contraction + 0.0823099007 1.0000000000 + ------------------ + Number of shells 5 + ------------------ + + ------------------ + Number of basis functions 9 + ------------------ + + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 0.001 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -9.9721029045 | -2.0953566404 | 1.000000 | + | 2 | -14.4210226712 | -2.8785772874 | 0.098608 | + | 3 | -14.4953149355 | -2.7893548498 | 0.042250 | + | 4 | -14.5050033288 | -2.7581278709 | 0.016759 | + | 5 | -14.5063217114 | -2.7475342080 | 0.006660 | + | 6 | -14.5065144688 | -2.7437993990 | 0.002675 | + | 7 | -14.5065445914 | -2.7424416130 | 0.001086 | + | 8 | -14.5065495355 | -2.7419354626 | 0.000444 | + | 9 | -14.5065503733 | -2.7417426132 | 0.000183 | + | 10 | -14.5065505181 | -2.7416677103 | 0.000076 | + | 11 | -14.5065505434 | -2.7416381324 | 0.000032 | + | 12 | -14.5065505478 | -2.7416262892 | 0.000013 | + | 13 | -14.5065505486 | -2.7416214930 | 0.000006 | + | 14 | -14.5065505487 | -2.7416195330 | 0.000002 | + | 15 | -14.5065505488 | -2.7416187262 | 0.000001 | + | 16 | -14.5065505488 | -2.7416183923 | 0.000000 | + | 17 | -14.5065505488 | -2.7416182535 | 0.000000 | + | 18 | -14.5065505488 | -2.7416181957 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -18.9311389165 au + One-electron a energy: -10.9912119933 au + One-electron b energy: -7.9399269232 au + Kinetic energy: 14.5581042628 au + Kinetic a energy: 7.7845610378 au + Kinetic b energy: 6.7735432250 au + Potential energy: -33.4892431793 au + Potential a energy: -18.7757730311 au + Potential b energy: -14.7134701482 au + ------------------------------------------------- + Two-electron energy: 4.4245883678 au + Two-electron aa energy: 1.1932336284 au + Two-electron ab energy: 3.2313547394 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 7.1662065635 au + Hartree aa energy: 2.7997526399 au + Hartree ab energy: 3.2313547394 au + Hartree bb energy: 1.1350991842 au + Exchange energy: -2.7416181957 au + Exchange a energy: -1.6065190115 au + Exchange b energy: -1.1350991842 au + ------------------------------------------------- + Electronic energy: -14.5065505488 au + Nuclear repulsion: 0.0000000000 au + UHF energy: -14.5065505488 au + ------------------------------------------------- + UHF HOMO a energy: -6.448889 eV + UHF LUMO a energy: 1.306653 eV + UHF HOMOa-LUMOa gap: 7.755542 eV + ------------------------------------------------- + UHF HOMO b energy: -128.126772 eV + UHF LUMO b energy: 0.905889 eV + UHF HOMOb-LUMOb gap : 129.032661 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 0.99757840 0.22433488 0.00000000 0.00000000 0.00000000 + 2 0.01808137 -0.35232016 0.00000000 0.00000000 0.00000000 + 3 -0.00536995 -0.70063722 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.53634002 -0.01964709 0.03642320 + 5 0.00000000 0.00000000 0.00000000 0.27808757 0.15000360 + 6 0.00000000 0.00000000 0.07085886 -0.14871138 0.27569194 + 7 0.00000000 0.00000000 -0.54886156 -0.04729676 0.08768216 + 8 0.00000000 0.00000000 0.00000000 0.66944480 0.36110615 + 9 0.00000000 0.00000000 0.07251316 -0.35799535 0.66367777 + 6 7 8 9 + 1 0.00000000 -0.00978671 0.00000000 0.00000000 + 2 0.00000000 -2.00710393 0.00000000 0.00000000 + 3 0.00000000 1.92140976 0.00000000 0.00000000 + 4 1.22142423 0.00000000 0.01122086 0.17094564 + 5 0.00000000 0.00000000 1.30515347 -0.08567021 + 6 -0.16136914 0.00000000 0.08493219 1.29391003 + 7 -1.21584899 0.00000000 -0.00952235 -0.14506949 + 8 0.00000000 0.00000000 -1.10759159 0.07270226 + 9 0.16063256 0.00000000 -0.07207595 -1.09805008 + + ----------------------------------------- + UHF spin-down orbital coefficients + ----------------------------------------- + 1 2 3 4 5 + 1 0.99781793 -0.22129021 0.00000000 0.00000000 0.00000000 + 2 0.01770722 -0.02073430 0.00000000 0.00000000 0.00000000 + 3 -0.00612257 1.04026501 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.01285725 0.02043569 0.14863214 + 5 0.00000000 0.00000000 0.15602453 0.09816389 0.00000000 + 6 0.00000000 0.00000000 -0.09731824 0.15468043 -0.01963662 + 7 0.00000000 0.00000000 -0.06048857 0.09614229 0.88576256 + 8 0.00000000 0.00000000 0.73403704 0.46182436 0.00000000 + 9 0.00000000 0.00000000 -0.45784591 0.72771357 -0.11702302 + 6 7 8 9 + 1 0.00000000 0.00000000 0.03121871 0.00000000 + 2 0.00000000 0.00000000 -2.03768966 0.00000000 + 3 0.00000000 0.00000000 1.76083731 0.00000000 + 4 -0.00959284 0.17431589 0.00000000 -1.32568709 + 5 -1.33088497 -0.07324037 0.00000000 0.00000000 + 6 -0.07260943 1.31941986 0.00000000 0.17514389 + 7 0.00740452 -0.13455091 0.00000000 0.99747805 + 8 1.02728315 0.05653276 0.00000000 0.00000000 + 9 0.05604575 -1.01843347 0.00000000 -0.13178237 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -4.74712616 + 2 -0.38927141 + 3 -0.23699229 + 4 0.04801863 + 5 0.04801863 + 6 0.39370428 + 7 0.40988920 + 8 0.43513796 + 9 0.43513796 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -4.70857207 + 2 0.03329080 + 3 0.12673661 + 4 0.12673661 + 5 0.15961124 + 6 0.47922281 + 7 0.47922281 + 8 0.49186357 + 9 0.51235955 + + Total CPU time for UHF = 0.001 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 0.001 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 | 0.301673 | 8.208931 | + | 2 | 0.301673 | 8.208931 | + | 3 | 0.495256 | 13.476595 | + | 4 | 0.495256 | 13.476595 | + | 5 | 0.664016 | 18.068786 | + | 6 | 0.678515 | 18.463337 | + | 7 | 0.681585 | 18.546884 | + | 8 | 0.681585 | 18.546884 | + | 9 | 0.806855 | 21.955648 | + | 10 | 0.855869 | 23.289381 | + | 11 | 0.856160 | 23.297299 | + | 12 | 0.856160 | 23.297299 | + | 13 | 4.760931 | 129.551529 | + | 14 | 4.798555 | 130.575320 | + | 15 | 4.798555 | 130.575320 | + | 16 | 4.837455 | 131.633855 | + | 17 | 4.837455 | 131.633855 | + | 18 | 4.869807 | 132.514190 | + | 19 | 5.156163 | 140.306330 | + | 20 | 5.167652 | 140.618962 | + ------------------------------------------------------------- + + *** 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| -129.175882 -128.126772| 2.972974 2.868076| 0.892301 0.897159| -126.523094 -125.553653| +| 2| -10.592615 0.905889| 0.016891 -0.741062| 0.969734 0.965457| -10.576234 0.190425| +| 3| -6.448889 3.448679| 0.168181 -0.447188| 0.979999 0.970408| -6.284072 3.014724| +| 4| 1.306653 3.448679| -0.110841 -0.447188| 0.984833 0.970408| 1.197494 3.014724| +| 5| 1.306653 4.343243| -0.110841 -0.262704| 0.984833 0.985031| 1.197494 4.084472| +| 6| 10.713239 13.040317| -0.220768 -1.209004| 0.978456 0.791743| 10.497227 12.083096| +| 7| 11.153653 13.040317| -0.418786 -1.209004| 0.966367 0.791743| 10.748952 12.083096| +| 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231| +| 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694| + -------------------------------------------------------------------------------------------------------------------------------- + UG0W0 HOMO energy: -6.284072 eV + UG0W0 LUMO energy: 0.190425 eV + UG0W0 HOMO-LUMO gap : 6.474497 eV + -------------------------------------------------------------------------------------------------------------------------------- + RPA@UG0W0 total energy : -14.518568 au + RPA@UG0W0 correlation energy: -0.012018 au + GM@UG0W0 total energy : -14.528815 au + GM@UG0W0 correlation energy: -0.022265 au + -------------------------------------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + BSE@UGW calculation: spin-flip manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | -0.084532 | -2.300242 | + | 2 | 0.003653 | 0.099402 | + | 3 | 0.068619 | 1.867213 | + | 4 | 0.068619 | 1.867213 | + | 5 | 0.143001 | 3.891249 | + | 6 | 0.201811 | 5.491558 | + | 7 | 0.201811 | 5.491558 | + | 8 | 0.259908 | 7.072443 | + | 9 | 0.365209 | 9.937851 | + | 10 | 0.377346 | 10.268119 | + | 11 | 0.380302 | 10.348538 | + | 12 | 0.380302 | 10.348538 | + | 13 | 0.514626 | 14.003674 | + | 14 | 0.514626 | 14.003674 | + | 15 | 0.560391 | 15.249025 | + | 16 | 0.564795 | 15.368849 | + | 17 | 4.226223 | 115.001373 | + | 18 | 4.242892 | 115.454980 | + | 19 | 4.242892 | 115.454980 | + | 20 | 4.367893 | 118.856432 | + ------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: -2.300242 eV f = 0.0000 = 0.0037 + ------------------------------------------------------------- + 2A -> 5B = 0.195866 + 3A -> 2B = 0.970045 + 3A -> 8B = -0.120588 + + ------------------------------------------------------------- + Excitation n. 2: 0.099402 eV f = 0.0000 = 1.9985 + ------------------------------------------------------------- + 2A -> 2B = 0.707214 + 2A -> 8B = -0.106883 + 3A -> 5B = 0.674487 + 3A -> 9B = -0.183005 + + ------------------------------------------------------------- + Excitation n. 3: 1.867213 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = 0.381148 + 3A -> 4B = -0.908506 + 3A -> 7B = -0.167192 + + ------------------------------------------------------------- + Excitation n. 4: 1.867213 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = -0.908506 + 3A -> 4B = -0.381148 + 3A -> 6B = 0.167192 + + ------------------------------------------------------------- + Excitation n. 5: 3.891249 eV f = 0.0000 = 0.0234 + ------------------------------------------------------------- + 2A -> 2B = -0.686629 + 3A -> 5B = 0.717296 + + ------------------------------------------------------------- + Excitation n. 6: 5.491558 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = -0.976791 + 2A -> 6B = 0.163785 + 2A -> 7B = 0.128946 + + ------------------------------------------------------------- + Excitation n. 7: 5.491558 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 4B = -0.976791 + 2A -> 6B = 0.128946 + 2A -> 7B = -0.163785 + + ------------------------------------------------------------- + Excitation n. 8: 7.072443 eV f = 0.0000 = 0.0133 + ------------------------------------------------------------- + 2A -> 5B = -0.958868 + 2A -> 9B = 0.190086 + 3A -> 2B = 0.210445 + + ------------------------------------------------------------- + Excitation n. 9: 9.937851 eV f = 0.0000 = 0.9834 + ------------------------------------------------------------- + 2A -> 2B = 0.125265 + 2A -> 8B = 0.287586 + 3A -> 5B = 0.167806 + 3A -> 9B = 0.934578 + + ------------------------------------------------------------- + Excitation n. 10: 10.268119 eV f = 0.0000 = 0.9972 + ------------------------------------------------------------- + 2A -> 9B = 0.305560 + 3A -> 2B = 0.121316 + 3A -> 8B = 0.939179 + + ------------------------------------------------------------- + Excitation n. 11: 10.348538 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = -0.140210 + 3A -> 6B = -0.985209 + + ------------------------------------------------------------- + Excitation n. 12: 10.348538 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 4B = 0.140210 + 3A -> 7B = -0.985209 + + ------------------------------------------------------------- + Excitation n. 13: 14.003674 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = 0.166773 + 2A -> 4B = 0.125060 + 2A -> 6B = 0.977677 + + ------------------------------------------------------------- + Excitation n. 14: 14.003674 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = 0.125060 + 2A -> 4B = -0.166773 + 2A -> 7B = 0.977677 + + ------------------------------------------------------------- + Excitation n. 15: 15.249025 eV f = 0.0000 = 0.9948 + ------------------------------------------------------------- + 2A -> 2B = -0.112678 + 2A -> 8B = -0.946739 + 3A -> 9B = 0.297646 + + ------------------------------------------------------------- + Excitation n. 16: 15.368849 eV f = 0.0000 = 0.9857 + ------------------------------------------------------------- + 2A -> 5B = -0.179874 + 2A -> 9B = -0.929728 + 3A -> 8B = 0.321310 + + ------------------------------------------------------------- + Excitation n. 17: 115.001373 eV f = 0.0000 = 1.0172 + ------------------------------------------------------------- + 1A -> 2B = -0.950651 + 1A -> 8B = 0.310233 + + ------------------------------------------------------------- + Excitation n. 18: 115.454980 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = -0.679768 + 1A -> 5B = 0.568999 + 1A -> 8B = -0.142778 + 1A -> 9B = 0.440193 + + ------------------------------------------------------------- + Excitation n. 19: 115.454980 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = -0.568999 + 1A -> 5B = -0.679768 + 1A -> 8B = -0.440193 + 1A -> 9B = -0.142778 + + ------------------------------------------------------------- + Excitation n. 20: 118.856432 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3B = 0.621799 + 1A -> 4B = -0.570321 + 1A -> 6B = -0.112937 + 1A -> 7B = -0.524731 + +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 = -14.5065505488 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 0.001 seconds + + + ************************************************* + | Self-consistent unrestricted qsGW calculation | + ************************************************* + + !! ERIs in MO basis will be overwritten in qsUGW !! + + Tamm-Dancoff approximation activated! + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent qsG0W0 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 2.977743 2.872275| 0.892301 0.897159| -126.203238 -125.258994| +| 2| -10.592615 0.905889| 0.005546 -1.349533| 0.969734 0.965457| -10.575544 0.124917| +| 3| -6.448889 3.448679| 0.097358 -0.633973| 0.979999 0.970408| -6.280709 2.938554| +| 4| 1.306653 3.448679| 0.085104 -1.077462| 0.984833 0.970408| 1.183818 2.938554| +| 5| 1.306653 4.343243| -0.657273 -1.500954| 0.984833 0.985031| 1.183818 4.057755| +| 6| 10.713239 13.040317| -0.644315 -1.493562| 0.978456 0.791743| 10.492474 11.894247| +| 7| 11.153653 13.040317| 0.107746 -0.175219| 0.966367 0.791743| 10.735012 11.894247| +| 8| 11.840707 13.384290| 0.006963 -0.258446| 0.945109 0.916762| 11.034358 12.282366| +| 9| 11.840707 13.942014| 0.008722 -0.256993| 0.945109 0.926119| 11.034358 12.879277| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 0 + max(|FPS - SPF|) = 1.00000 + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW HOMO energy: -6.280709 eV + qsUGW LUMO energy: 0.124917 eV + qsUGW HOMO-LUMO gap : 6.405626 eV + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW total energy: -14.505948 au + qsUGW exchange energy: -2.741173 au + RPA@qsUGW correlation energy: -0.011804 au + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent qsG1W1 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 3.054765 2.938185| 0.887795 0.893593| -126.137400 -125.190095| +| 2| -10.592615 0.905889| -0.013098 -1.370382| 0.968444 0.961602| -10.577414 0.129595| +| 3| -6.448889 3.448679| 0.106614 -0.628145| 0.979140 0.964295| -6.277680 2.976413| +| 4| 1.306653 3.448679| 0.089484 -1.089898| 0.982914 0.964295| 1.188437 2.976413| +| 5| 1.306653 4.343243| -0.656167 -1.530222| 0.982914 0.981301| 1.188437 4.052065| +| 6| 10.713239 13.040317| -0.643152 -1.522537| 0.976627 0.787271| 10.485724 11.852086| +| 7| 11.153653 13.040317| 0.103524 -0.182221| 0.966480 0.787271| 10.726198 11.852086| +| 8| 11.840707 13.384290| 0.007771 -0.208912| 0.946420 0.917289| 11.031888 12.257301| +| 9| 11.840707 13.942014| 0.009442 -0.208446| 0.946420 0.922262| 11.031888 12.862095| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 1 + max(|FPS - SPF|) = 1.00000 + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW HOMO energy: -6.277680 eV + qsUGW LUMO energy: 0.129595 eV + qsUGW HOMO-LUMO gap : 6.407275 eV + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW total energy: -14.506721 au + qsUGW exchange energy: -2.740808 au + RPA@qsUGW correlation energy: -0.012140 au + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent qsG2W2 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 3.056071 2.938916| 0.887710 0.893539| -126.126709 -125.176228| +| 2| -10.592615 0.905889| -0.010701 -1.370103| 0.968367 0.961564| -10.576721 0.134925| +| 3| -6.448889 3.448679| 0.107367 -0.627272| 0.979139 0.963936| -6.273087 2.981952| +| 4| 1.306653 3.448679| 0.089382 -1.087753| 0.982920 0.963936| 1.192475 2.981952| +| 5| 1.306653 4.343243| -0.655420 -1.511528| 0.982920 0.981393| 1.192475 4.055177| +| 6| 10.713239 13.040317| -0.642420 -1.504132| 0.976611 0.800139| 10.489630 11.866355| +| 7| 11.153653 13.040317| 0.103451 -0.182455| 0.966562 0.800139| 10.727031 11.866355| +| 8| 11.840707 13.384290| 0.007658 -0.212980| 0.946420 0.917551| 11.036079 12.262206| +| 9| 11.840707 13.942014| 0.009330 -0.212448| 0.946420 0.921827| 11.036079 12.869227| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 2 + max(|FPS - SPF|) = 0.00017 + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW HOMO energy: -6.273087 eV + qsUGW LUMO energy: 0.134925 eV + qsUGW HOMO-LUMO gap : 6.408012 eV + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW total energy: -14.506580 au + qsUGW exchange energy: -2.740912 au + RPA@qsUGW correlation energy: -0.012146 au + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent qsG3W3 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 3.055752 2.938540| 0.887716 0.893547| -126.124725 -125.173478| +| 2| -10.592615 0.905889| -0.009982 -1.369136| 0.968351 0.961604| -10.576730 0.136179| +| 3| -6.448889 3.448679| 0.107563 -0.627123| 0.979145 0.964054| -6.271847 2.981404| +| 4| 1.306653 3.448679| 0.089200 -1.087983| 0.982928 0.964054| 1.193404 2.981404| +| 5| 1.306653 4.343243| -0.655191 -1.517154| 0.982928 0.981421| 1.193404 4.055841| +| 6| 10.713239 13.040317| -0.642198 -1.509663| 0.976606 0.795359| 10.490709 11.865911| +| 7| 11.153653 13.040317| 0.103424 -0.182386| 0.966594 0.795359| 10.727121 11.865911| +| 8| 11.840707 13.384290| 0.007621 -0.212372| 0.946421 0.917595| 11.037046 12.263727| +| 9| 11.840707 13.942014| 0.009294 -0.211849| 0.946421 0.921884| 11.037046 12.870504| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 3 + max(|FPS - SPF|) = 0.00005 + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW HOMO energy: -6.271847 eV + qsUGW LUMO energy: 0.136179 eV + qsUGW HOMO-LUMO gap : 6.408026 eV + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW total energy: -14.506538 au + qsUGW exchange energy: -2.740944 au + RPA@qsUGW correlation energy: -0.012146 au + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent qsG4W4 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 3.055596 2.938382| 0.887719 0.893550| -126.124455 -125.173045| +| 2| -10.592615 0.905889| -0.009787 -1.369505| 0.968347 0.961604| -10.576820 0.136254| +| 3| -6.448889 3.448679| 0.107620 -0.627211| 0.979147 0.964047| -6.271518 2.981909| +| 4| 1.306653 3.448679| 0.089108 -1.087922| 0.982929 0.964047| 1.193586 2.981909| +| 5| 1.306653 4.343243| -0.655128 -1.515621| 0.982929 0.981419| 1.193586 4.055933| +| 6| 10.713239 13.040317| -0.642138 -1.508156| 0.976602 0.796319| 10.490988 11.866817| +| 7| 11.153653 13.040317| 0.103409 -0.182418| 0.966603 0.796319| 10.727062 11.866817| +| 8| 11.840707 13.384290| 0.007612 -0.212480| 0.946422 0.917571| 11.037208 12.263837| +| 9| 11.840707 13.942014| 0.009284 -0.211955| 0.946422 0.921873| 11.037208 12.870775| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 4 + max(|FPS - SPF|) = 0.00001 + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW HOMO energy: -6.271518 eV + qsUGW LUMO energy: 0.136254 eV + qsUGW HOMO-LUMO gap : 6.407772 eV + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW total energy: -14.506528 au + qsUGW exchange energy: -2.740951 au + RPA@qsUGW correlation energy: -0.012146 au + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent qsG5W5 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 3.055548 2.938330| 0.887720 0.893551| -126.124480 -125.173030| +| 2| -10.592615 0.905889| -0.009733 -1.369414| 0.968345 0.961606| -10.576877 0.136305| +| 3| -6.448889 3.448679| 0.107639 -0.627187| 0.979148 0.964053| -6.271430 2.981818| +| 4| 1.306653 3.448679| 0.089068 -1.087942| 0.982929 0.964053| 1.193610 2.981818| +| 5| 1.306653 4.343243| -0.655110 -1.516092| 0.982929 0.981420| 1.193610 4.055943| +| 6| 10.713239 13.040317| -0.642121 -1.508619| 0.976601 0.795951| 10.491059 11.866672| +| 7| 11.153653 13.040317| 0.103402 -0.182415| 0.966606 0.795951| 10.727015 11.866672| +| 8| 11.840707 13.384290| 0.007609 -0.212428| 0.946422 0.917576| 11.037214 12.263888| +| 9| 11.840707 13.942014| 0.009281 -0.211904| 0.946422 0.921877| 11.037214 12.870776| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 5 + max(|FPS - SPF|) = 0.00001 + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW HOMO energy: -6.271430 eV + qsUGW LUMO energy: 0.136305 eV + qsUGW HOMO-LUMO gap : 6.407735 eV + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW total energy: -14.506527 au + qsUGW exchange energy: -2.740951 au + RPA@qsUGW correlation energy: -0.012146 au + -------------------------------------------------------------------------------------------------------------------------------- + + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -18.9321521221 au + One-electron a energy: -10.9932045146 au + One-electron b energy: -7.9389476075 au + + Kinetic energy: 14.5514960370 au + Kinetic a energy: 7.7848435596 au + Kinetic b energy: 6.7666524773 au + + Potential energy: -33.4836481591 au + Potential a energy: -18.7780480742 au + Potential b energy: -14.7056000848 au + ------------------------------------------------- + Two-electron energy: 4.4256255368 au + Two-electron aa energy: 1.1945041899 au + Two-electron ab energy: 3.2311213469 au + Two-electron bb energy: 0.0000000000 au + + Hartree energy: 7.1665768960 au + Hartree aa energy: 2.8012753110 au + Hartree ab energy: 3.2311213469 au + Hartree bb energy: 1.1341802381 au + + Exchange energy: -2.7409513592 au + Exchange a energy: -1.6067711211 au + Exchange b energy: -1.1341802381 au + ------------------------------------------------- + Electronic energy: -14.5065265853 au + Nuclear repulsion: 0.0000000000 au + qsUGW energy: -14.5065265853 au + ------------------------------------------------- + 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 + ------------------------------------------------- + + + ------------------------------------------------------------- + BSE@UGW calculation: spin-flip manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | -0.093038 | -2.531697 | + | 2 | -0.005726 | -0.155822 | + | 3 | 0.057375 | 1.561241 | + | 4 | 0.057375 | 1.561241 | + | 5 | 0.136322 | 3.709501 | + | 6 | 0.188765 | 5.136549 | + | 7 | 0.188765 | 5.136549 | + | 8 | 0.253036 | 6.885466 | + | 9 | 0.369727 | 10.060789 | + | 10 | 0.381392 | 10.378201 | + | 11 | 0.382141 | 10.398597 | + | 12 | 0.382141 | 10.398597 | + | 13 | 0.518698 | 14.114488 | + | 14 | 0.518698 | 14.114488 | + | 15 | 0.563754 | 15.340541 | + | 16 | 0.567965 | 15.455109 | + | 17 | 4.195282 | 114.159447 | + | 18 | 4.219892 | 114.829120 | + | 19 | 4.219892 | 114.829120 | + | 20 | 4.326321 | 117.725186 | + ------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: -2.531697 eV f = 0.0000 = 0.1020 + ------------------------------------------------------------- + 2A -> 5B = 0.199396 + 3A -> 2B = -0.970093 + 3A -> 8B = -0.114939 + + ------------------------------------------------------------- + Excitation n. 2: -0.155822 eV f = 0.0000 = 0.1986 + ------------------------------------------------------------- + 2A -> 2B = -0.711135 + 2A -> 8B = -0.101443 + 3A -> 5B = 0.672373 + 3A -> 9B = 0.178633 + + ------------------------------------------------------------- + Excitation n. 3: 1.561241 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = -0.984566 + 3A -> 6B = 0.171950 + + ------------------------------------------------------------- + Excitation n. 4: 1.561241 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 4B = -0.984566 + 3A -> 7B = 0.171950 + + ------------------------------------------------------------- + Excitation n. 5: 3.709501 eV f = 0.0000 = 1.8732 + ------------------------------------------------------------- + 2A -> 2B = -0.684459 + 3A -> 5B = -0.719458 + + ------------------------------------------------------------- + Excitation n. 6: 5.136549 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = -0.978198 + 2A -> 6B = 0.207138 + + ------------------------------------------------------------- + Excitation n. 7: 5.136549 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 4B = 0.978198 + 2A -> 7B = -0.207138 + + ------------------------------------------------------------- + Excitation n. 8: 6.885466 eV f = 0.0000 = 0.2172 + ------------------------------------------------------------- + 2A -> 5B = -0.958959 + 2A -> 9B = -0.187799 + 3A -> 2B = -0.212406 + + ------------------------------------------------------------- + Excitation n. 9: 10.060789 eV f = 0.0000 = 0.8532 + ------------------------------------------------------------- + 2A -> 2B = 0.117886 + 2A -> 8B = -0.281897 + 3A -> 5B = -0.166903 + 3A -> 9B = 0.937429 + + ------------------------------------------------------------- + Excitation n. 10: 10.378201 eV f = 0.0000 = 0.8872 + ------------------------------------------------------------- + 2A -> 9B = -0.299647 + 3A -> 2B = -0.117452 + 3A -> 8B = 0.942707 + + ------------------------------------------------------------- + Excitation n. 11: 10.398597 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = 0.171935 + 3A -> 6B = 0.984733 + + ------------------------------------------------------------- + Excitation n. 12: 10.398597 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 4B = 0.171935 + 3A -> 7B = 0.984733 + + ------------------------------------------------------------- + Excitation n. 13: 14.114488 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = -0.207246 + 2A -> 6B = -0.977243 + + ------------------------------------------------------------- + Excitation n. 14: 14.114488 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 4B = -0.207246 + 2A -> 7B = -0.977243 + + ------------------------------------------------------------- + Excitation n. 15: 15.340541 eV f = 0.0000 = 1.0750 + ------------------------------------------------------------- + 2A -> 2B = 0.109105 + 2A -> 8B = -0.949375 + 3A -> 9B = -0.290421 + + ------------------------------------------------------------- + Excitation n. 16: 15.455109 eV f = 0.0000 = 0.7937 + ------------------------------------------------------------- + 2A -> 5B = -0.181440 + 2A -> 9B = 0.932200 + 3A -> 8B = 0.313168 + + ------------------------------------------------------------- + Excitation n. 17: 114.159447 eV f = 0.0000 = 1.2146 + ------------------------------------------------------------- + 1A -> 2B = -0.955991 + 1A -> 8B = -0.293364 + + ------------------------------------------------------------- + Excitation n. 18: 114.829120 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = 0.166596 + 1A -> 5B = 0.877993 + 1A -> 9B = 0.439139 + + ------------------------------------------------------------- + Excitation n. 19: 114.829120 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = 0.877993 + 1A -> 5B = -0.166596 + 1A -> 8B = -0.439139 + + ------------------------------------------------------------- + Excitation n. 20: 117.725186 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = -0.862173 + 1A -> 7B = 0.504833 + +Thomas-Reiche-Kuhn sum rule = 0.000000 + + + ------------------------------------------------------------------------------- + Tr@BSE@qsUGW correlation energy (spin-conserved) = 0.0000000000 + Tr@BSE@qsUGW correlation energy (spin-flip) = 0.0000000000 + Tr@BSE@qsUGW correlation energy = 0.0000000000 + Tr@BSE@qsUGW total energy = -14.5065505488 + ------------------------------------------------------------------------------- + + Total CPU time for qsGW = 0.007 seconds + + Total CPU time for QuAcK = 0.012 seconds + diff --git a/output/Be/dBSE@qsGW_methods b/output/Be/dBSE@qsGW_methods new file mode 100644 index 0000000..2042063 --- /dev/null +++ b/output/Be/dBSE@qsGW_methods @@ -0,0 +1,21 @@ +# RHF UHF KS MOM + F T F F +# MP2* MP3 MP2-F12 + F F F +# CCD CCSD CCSD(T) + F F F +# drCCD rCCD lCCD pCCD + F F F F +# CIS* CIS(D) CID CISD + F F F F +# RPA* RPAx* ppRPA + F F F +# G0F2 evGF2 G0F3 evGF3 + F F F F +# G0W0* evGW* qsGW* + T F T +# G0T0 evGT qsGT + F F F +# MCMP2 + F +# * unrestricted version available diff --git a/output/Be/dBSE@qsGW_options b/output/Be/dBSE@qsGW_options new file mode 100644 index 0000000..3b8468b --- /dev/null +++ b/output/Be/dBSE@qsGW_options @@ -0,0 +1,18 @@ +# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess + 900 0.0000001 T 5 1 1 T +# MP: + +# CC: maxSCF thresh DIIS n_diis + 64 0.0000001 T 5 +# spin: TDA singlet triplet spin_conserved spin_flip + T T T F T +# GF: maxSCF thresh DIIS n_diis lin eta renorm + 256 0.00001 T 5 T 0.0 3 +# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 + 256 0.00001 T 5 T 0.00367493 F F F F F +# ACFDT: AC Kx XBS + F F T +# BSE: BSE dBSE dTDA evDyn + T T T F +# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift + 1000000 100000 10 0.3 10000 1234 T diff --git a/output/Be/dBSE@qsGW_output b/output/Be/dBSE@qsGW_output new file mode 100644 index 0000000..3681606 --- /dev/null +++ b/output/Be/dBSE@qsGW_output @@ -0,0 +1,924 @@ +15 significant shell pairs computed in 0.000038 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 0.005956 seconds + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 1 + ---------------------- + + ---------------------- +Number of spin-up electron 3 +Number of spin-down electron 1 + Total number of electron 4 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 4.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 + + ------------------ + Nuclear repulsion energy = 0.0000000000 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 5 + ------------------ + s-type shell with K = 6 + Exponents Contraction + 1264.5856900000 0.0019447576 + 189.9368060000 0.0148350520 + 43.1590890000 0.0720905463 + 12.0986627000 0.2371541500 + 3.8063232200 0.4691986519 + 1.2728903000 0.3565202279 + s-type shell with K = 3 + Exponents Contraction + 3.1964630980 -0.1126487285 + 0.7478133038 -0.2295064079 + 0.2199663302 1.1869167640 + s-type shell with K = 1 + Exponents Contraction + 0.0823099007 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 3.1964630980 0.0559801998 + 0.7478133038 0.2615506110 + 0.2199663302 0.7939723389 + p-type shell with K = 1 + Exponents Contraction + 0.0823099007 1.0000000000 + ------------------ + Number of shells 5 + ------------------ + + ------------------ + Number of basis functions 9 + ------------------ + + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 0.001 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -9.9721029045 | -2.0953566404 | 1.000000 | + | 2 | -14.4210226712 | -2.8785772874 | 0.098608 | + | 3 | -14.4953149355 | -2.7893548498 | 0.042250 | + | 4 | -14.5050033288 | -2.7581278709 | 0.016759 | + | 5 | -14.5063217114 | -2.7475342080 | 0.006660 | + | 6 | -14.5065144688 | -2.7437993990 | 0.002675 | + | 7 | -14.5065445914 | -2.7424416130 | 0.001086 | + | 8 | -14.5065495355 | -2.7419354626 | 0.000444 | + | 9 | -14.5065503733 | -2.7417426132 | 0.000183 | + | 10 | -14.5065505181 | -2.7416677103 | 0.000076 | + | 11 | -14.5065505434 | -2.7416381324 | 0.000032 | + | 12 | -14.5065505478 | -2.7416262892 | 0.000013 | + | 13 | -14.5065505486 | -2.7416214930 | 0.000006 | + | 14 | -14.5065505487 | -2.7416195330 | 0.000002 | + | 15 | -14.5065505488 | -2.7416187262 | 0.000001 | + | 16 | -14.5065505488 | -2.7416183923 | 0.000000 | + | 17 | -14.5065505488 | -2.7416182535 | 0.000000 | + | 18 | -14.5065505488 | -2.7416181957 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -18.9311389165 au + One-electron a energy: -10.9912119933 au + One-electron b energy: -7.9399269232 au + Kinetic energy: 14.5581042628 au + Kinetic a energy: 7.7845610378 au + Kinetic b energy: 6.7735432250 au + Potential energy: -33.4892431793 au + Potential a energy: -18.7757730311 au + Potential b energy: -14.7134701482 au + ------------------------------------------------- + Two-electron energy: 4.4245883678 au + Two-electron aa energy: 1.1932336284 au + Two-electron ab energy: 3.2313547394 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 7.1662065635 au + Hartree aa energy: 2.7997526399 au + Hartree ab energy: 3.2313547394 au + Hartree bb energy: 1.1350991842 au + Exchange energy: -2.7416181957 au + Exchange a energy: -1.6065190115 au + Exchange b energy: -1.1350991842 au + ------------------------------------------------- + Electronic energy: -14.5065505488 au + Nuclear repulsion: 0.0000000000 au + UHF energy: -14.5065505488 au + ------------------------------------------------- + UHF HOMO a energy: -6.448889 eV + UHF LUMO a energy: 1.306653 eV + UHF HOMOa-LUMOa gap: 7.755542 eV + ------------------------------------------------- + UHF HOMO b energy: -128.126772 eV + UHF LUMO b energy: 0.905889 eV + UHF HOMOb-LUMOb gap : 129.032661 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 0.99757840 0.22433488 0.00000000 0.00000000 0.00000000 + 2 0.01808137 -0.35232016 0.00000000 0.00000000 0.00000000 + 3 -0.00536995 -0.70063722 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.53634002 -0.01964709 0.03642320 + 5 0.00000000 0.00000000 0.00000000 0.27808757 0.15000360 + 6 0.00000000 0.00000000 0.07085886 -0.14871138 0.27569194 + 7 0.00000000 0.00000000 -0.54886156 -0.04729676 0.08768216 + 8 0.00000000 0.00000000 0.00000000 0.66944480 0.36110615 + 9 0.00000000 0.00000000 0.07251316 -0.35799535 0.66367777 + 6 7 8 9 + 1 0.00000000 -0.00978671 0.00000000 0.00000000 + 2 0.00000000 -2.00710393 0.00000000 0.00000000 + 3 0.00000000 1.92140976 0.00000000 0.00000000 + 4 1.22142423 0.00000000 0.01122086 0.17094564 + 5 0.00000000 0.00000000 1.30515347 -0.08567021 + 6 -0.16136914 0.00000000 0.08493219 1.29391003 + 7 -1.21584899 0.00000000 -0.00952235 -0.14506949 + 8 0.00000000 0.00000000 -1.10759159 0.07270226 + 9 0.16063256 0.00000000 -0.07207595 -1.09805008 + + ----------------------------------------- + UHF spin-down orbital coefficients + ----------------------------------------- + 1 2 3 4 5 + 1 0.99781793 -0.22129021 0.00000000 0.00000000 0.00000000 + 2 0.01770722 -0.02073430 0.00000000 0.00000000 0.00000000 + 3 -0.00612257 1.04026501 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.01285725 0.02043569 0.14863214 + 5 0.00000000 0.00000000 0.15602453 0.09816389 0.00000000 + 6 0.00000000 0.00000000 -0.09731824 0.15468043 -0.01963662 + 7 0.00000000 0.00000000 -0.06048857 0.09614229 0.88576256 + 8 0.00000000 0.00000000 0.73403704 0.46182436 0.00000000 + 9 0.00000000 0.00000000 -0.45784591 0.72771357 -0.11702302 + 6 7 8 9 + 1 0.00000000 0.00000000 0.03121871 0.00000000 + 2 0.00000000 0.00000000 -2.03768966 0.00000000 + 3 0.00000000 0.00000000 1.76083731 0.00000000 + 4 -0.00959284 0.17431589 0.00000000 -1.32568709 + 5 -1.33088497 -0.07324037 0.00000000 0.00000000 + 6 -0.07260943 1.31941986 0.00000000 0.17514389 + 7 0.00740452 -0.13455091 0.00000000 0.99747805 + 8 1.02728315 0.05653276 0.00000000 0.00000000 + 9 0.05604575 -1.01843347 0.00000000 -0.13178237 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -4.74712616 + 2 -0.38927141 + 3 -0.23699229 + 4 0.04801863 + 5 0.04801863 + 6 0.39370428 + 7 0.40988920 + 8 0.43513796 + 9 0.43513796 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -4.70857207 + 2 0.03329080 + 3 0.12673661 + 4 0.12673661 + 5 0.15961124 + 6 0.47922281 + 7 0.47922281 + 8 0.49186357 + 9 0.51235955 + + Total CPU time for UHF = 0.001 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 0.001 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 | 0.301673 | 8.208931 | + | 2 | 0.301673 | 8.208931 | + | 3 | 0.495256 | 13.476595 | + | 4 | 0.495256 | 13.476595 | + | 5 | 0.664016 | 18.068786 | + | 6 | 0.678515 | 18.463337 | + | 7 | 0.681585 | 18.546884 | + | 8 | 0.681585 | 18.546884 | + | 9 | 0.806855 | 21.955648 | + | 10 | 0.855869 | 23.289381 | + | 11 | 0.856160 | 23.297299 | + | 12 | 0.856160 | 23.297299 | + | 13 | 4.760931 | 129.551529 | + | 14 | 4.798555 | 130.575320 | + | 15 | 4.798555 | 130.575320 | + | 16 | 4.837455 | 131.633855 | + | 17 | 4.837455 | 131.633855 | + | 18 | 4.869807 | 132.514190 | + | 19 | 5.156163 | 140.306330 | + | 20 | 5.167652 | 140.618962 | + ------------------------------------------------------------- + + *** 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| -129.175882 -128.126772| 2.972974 2.868076| 0.892301 0.897159| -126.523094 -125.553653| +| 2| -10.592615 0.905889| 0.016891 -0.741062| 0.969734 0.965457| -10.576234 0.190425| +| 3| -6.448889 3.448679| 0.168181 -0.447188| 0.979999 0.970408| -6.284072 3.014724| +| 4| 1.306653 3.448679| -0.110841 -0.447188| 0.984833 0.970408| 1.197494 3.014724| +| 5| 1.306653 4.343243| -0.110841 -0.262704| 0.984833 0.985031| 1.197494 4.084472| +| 6| 10.713239 13.040317| -0.220768 -1.209004| 0.978456 0.791743| 10.497227 12.083096| +| 7| 11.153653 13.040317| -0.418786 -1.209004| 0.966367 0.791743| 10.748952 12.083096| +| 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231| +| 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694| + -------------------------------------------------------------------------------------------------------------------------------- + UG0W0 HOMO energy: -6.284072 eV + UG0W0 LUMO energy: 0.190425 eV + UG0W0 HOMO-LUMO gap : 6.474497 eV + -------------------------------------------------------------------------------------------------------------------------------- + RPA@UG0W0 total energy : -14.518568 au + RPA@UG0W0 correlation energy: -0.012018 au + GM@UG0W0 total energy : -14.528815 au + GM@UG0W0 correlation energy: -0.022265 au + -------------------------------------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + BSE@UGW calculation: spin-flip manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | -0.084532 | -2.300242 | + | 2 | 0.003653 | 0.099402 | + | 3 | 0.068619 | 1.867213 | + | 4 | 0.068619 | 1.867213 | + | 5 | 0.143001 | 3.891249 | + | 6 | 0.201811 | 5.491558 | + | 7 | 0.201811 | 5.491558 | + | 8 | 0.259908 | 7.072443 | + | 9 | 0.365209 | 9.937851 | + | 10 | 0.377346 | 10.268119 | + | 11 | 0.380302 | 10.348538 | + | 12 | 0.380302 | 10.348538 | + | 13 | 0.514626 | 14.003674 | + | 14 | 0.514626 | 14.003674 | + | 15 | 0.560391 | 15.249025 | + | 16 | 0.564795 | 15.368849 | + | 17 | 4.226223 | 115.001373 | + | 18 | 4.242892 | 115.454980 | + | 19 | 4.242892 | 115.454980 | + | 20 | 4.367893 | 118.856432 | + ------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: -2.300242 eV f = 0.0000 = 0.0037 + ------------------------------------------------------------- + 2A -> 5B = 0.195866 + 3A -> 2B = 0.970045 + 3A -> 8B = -0.120588 + + ------------------------------------------------------------- + Excitation n. 2: 0.099402 eV f = 0.0000 = 1.9985 + ------------------------------------------------------------- + 2A -> 2B = 0.707214 + 2A -> 8B = -0.106883 + 3A -> 5B = 0.674487 + 3A -> 9B = -0.183005 + + ------------------------------------------------------------- + Excitation n. 3: 1.867213 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = 0.381148 + 3A -> 4B = -0.908506 + 3A -> 7B = -0.167192 + + ------------------------------------------------------------- + Excitation n. 4: 1.867213 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = -0.908506 + 3A -> 4B = -0.381148 + 3A -> 6B = 0.167192 + + ------------------------------------------------------------- + Excitation n. 5: 3.891249 eV f = 0.0000 = 0.0234 + ------------------------------------------------------------- + 2A -> 2B = -0.686629 + 3A -> 5B = 0.717296 + + ------------------------------------------------------------- + Excitation n. 6: 5.491558 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = -0.976791 + 2A -> 6B = 0.163785 + 2A -> 7B = 0.128946 + + ------------------------------------------------------------- + Excitation n. 7: 5.491558 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 4B = -0.976791 + 2A -> 6B = 0.128946 + 2A -> 7B = -0.163785 + + ------------------------------------------------------------- + Excitation n. 8: 7.072443 eV f = 0.0000 = 0.0133 + ------------------------------------------------------------- + 2A -> 5B = -0.958868 + 2A -> 9B = 0.190086 + 3A -> 2B = 0.210445 + + ------------------------------------------------------------- + Excitation n. 9: 9.937851 eV f = 0.0000 = 0.9834 + ------------------------------------------------------------- + 2A -> 2B = 0.125265 + 2A -> 8B = 0.287586 + 3A -> 5B = 0.167806 + 3A -> 9B = 0.934578 + + ------------------------------------------------------------- + Excitation n. 10: 10.268119 eV f = 0.0000 = 0.9972 + ------------------------------------------------------------- + 2A -> 9B = 0.305560 + 3A -> 2B = 0.121316 + 3A -> 8B = 0.939179 + + ------------------------------------------------------------- + Excitation n. 11: 10.348538 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = -0.140210 + 3A -> 6B = -0.985209 + + ------------------------------------------------------------- + Excitation n. 12: 10.348538 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 4B = 0.140210 + 3A -> 7B = -0.985209 + + ------------------------------------------------------------- + Excitation n. 13: 14.003674 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = 0.166773 + 2A -> 4B = 0.125060 + 2A -> 6B = 0.977677 + + ------------------------------------------------------------- + Excitation n. 14: 14.003674 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = 0.125060 + 2A -> 4B = -0.166773 + 2A -> 7B = 0.977677 + + ------------------------------------------------------------- + Excitation n. 15: 15.249025 eV f = 0.0000 = 0.9948 + ------------------------------------------------------------- + 2A -> 2B = -0.112678 + 2A -> 8B = -0.946739 + 3A -> 9B = 0.297646 + + ------------------------------------------------------------- + Excitation n. 16: 15.368849 eV f = 0.0000 = 0.9857 + ------------------------------------------------------------- + 2A -> 5B = -0.179874 + 2A -> 9B = -0.929728 + 3A -> 8B = 0.321310 + + ------------------------------------------------------------- + Excitation n. 17: 115.001373 eV f = 0.0000 = 1.0172 + ------------------------------------------------------------- + 1A -> 2B = -0.950651 + 1A -> 8B = 0.310233 + + ------------------------------------------------------------- + Excitation n. 18: 115.454980 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = -0.679768 + 1A -> 5B = 0.568999 + 1A -> 8B = -0.142778 + 1A -> 9B = 0.440193 + + ------------------------------------------------------------- + Excitation n. 19: 115.454980 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = -0.568999 + 1A -> 5B = -0.679768 + 1A -> 8B = -0.440193 + 1A -> 9B = -0.142778 + + ------------------------------------------------------------- + Excitation n. 20: 118.856432 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3B = 0.621799 + 1A -> 4B = -0.570321 + 1A -> 6B = -0.112937 + 1A -> 7B = -0.524731 + +Thomas-Reiche-Kuhn sum rule = 0.000000 + + + *** dynamical TDA activated *** + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 6.474497 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 -2.300242 -2.514146 -0.213904 1.014404 + 2 0.099402 -0.151189 -0.250591 1.013468 + 3 1.867213 1.723326 -0.143887 1.011906 + 4 1.867213 1.723326 -0.143887 1.011906 + 5 3.891249 3.748669 -0.142581 1.013889 + 6 5.491558 5.310106 -0.181452 1.013155 + 7 5.491558 5.310106 -0.181452 1.013155 + 8 7.072443 6.910211 -0.162232 1.013494 + 9 9.937851 9.695362 -0.242489 1.014455 + 10 10.268119 10.083710 -0.184410 1.010499 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + 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 = -14.5065505488 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 0.003 seconds + + + ************************************************* + | Self-consistent unrestricted qsGW calculation | + ************************************************* + + !! ERIs in MO basis will be overwritten in qsUGW !! + + Tamm-Dancoff approximation activated! + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent qsG0W0 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 2.977743 2.872275| 0.892301 0.897159| -126.203238 -125.258994| +| 2| -10.592615 0.905889| 0.005546 -1.349533| 0.969734 0.965457| -10.575544 0.124917| +| 3| -6.448889 3.448679| 0.097358 -0.633973| 0.979999 0.970408| -6.280709 2.938554| +| 4| 1.306653 3.448679| 0.085104 -1.077462| 0.984833 0.970408| 1.183818 2.938554| +| 5| 1.306653 4.343243| -0.657273 -1.500954| 0.984833 0.985031| 1.183818 4.057755| +| 6| 10.713239 13.040317| -0.644315 -1.493562| 0.978456 0.791743| 10.492474 11.894247| +| 7| 11.153653 13.040317| 0.107746 -0.175219| 0.966367 0.791743| 10.735012 11.894247| +| 8| 11.840707 13.384290| 0.006963 -0.258446| 0.945109 0.916762| 11.034358 12.282366| +| 9| 11.840707 13.942014| 0.008722 -0.256993| 0.945109 0.926119| 11.034358 12.879277| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 0 + max(|FPS - SPF|) = 1.00000 + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW HOMO energy: -6.280709 eV + qsUGW LUMO energy: 0.124917 eV + qsUGW HOMO-LUMO gap : 6.405626 eV + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW total energy: -14.505948 au + qsUGW exchange energy: -2.741173 au + RPA@qsUGW correlation energy: -0.011804 au + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent qsG1W1 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 3.054765 2.938185| 0.887795 0.893593| -126.137400 -125.190095| +| 2| -10.592615 0.905889| -0.013098 -1.370382| 0.968444 0.961602| -10.577414 0.129595| +| 3| -6.448889 3.448679| 0.106614 -0.628145| 0.979140 0.964295| -6.277680 2.976413| +| 4| 1.306653 3.448679| 0.089484 -1.089898| 0.982914 0.964295| 1.188437 2.976413| +| 5| 1.306653 4.343243| -0.656167 -1.530222| 0.982914 0.981301| 1.188437 4.052065| +| 6| 10.713239 13.040317| -0.643152 -1.522537| 0.976627 0.787271| 10.485724 11.852086| +| 7| 11.153653 13.040317| 0.103524 -0.182221| 0.966480 0.787271| 10.726198 11.852086| +| 8| 11.840707 13.384290| 0.007771 -0.208912| 0.946420 0.917289| 11.031888 12.257301| +| 9| 11.840707 13.942014| 0.009442 -0.208446| 0.946420 0.922262| 11.031888 12.862095| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 1 + max(|FPS - SPF|) = 1.00000 + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW HOMO energy: -6.277680 eV + qsUGW LUMO energy: 0.129595 eV + qsUGW HOMO-LUMO gap : 6.407275 eV + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW total energy: -14.506721 au + qsUGW exchange energy: -2.740808 au + RPA@qsUGW correlation energy: -0.012140 au + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent qsG2W2 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 3.056071 2.938916| 0.887710 0.893539| -126.126709 -125.176228| +| 2| -10.592615 0.905889| -0.010701 -1.370103| 0.968367 0.961564| -10.576721 0.134925| +| 3| -6.448889 3.448679| 0.107367 -0.627272| 0.979139 0.963936| -6.273087 2.981952| +| 4| 1.306653 3.448679| 0.089382 -1.087753| 0.982920 0.963936| 1.192475 2.981952| +| 5| 1.306653 4.343243| -0.655420 -1.511528| 0.982920 0.981393| 1.192475 4.055177| +| 6| 10.713239 13.040317| -0.642420 -1.504132| 0.976611 0.800139| 10.489630 11.866355| +| 7| 11.153653 13.040317| 0.103451 -0.182455| 0.966562 0.800139| 10.727031 11.866355| +| 8| 11.840707 13.384290| 0.007658 -0.212980| 0.946420 0.917551| 11.036079 12.262206| +| 9| 11.840707 13.942014| 0.009330 -0.212448| 0.946420 0.921827| 11.036079 12.869227| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 2 + max(|FPS - SPF|) = 0.00017 + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW HOMO energy: -6.273087 eV + qsUGW LUMO energy: 0.134925 eV + qsUGW HOMO-LUMO gap : 6.408012 eV + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW total energy: -14.506580 au + qsUGW exchange energy: -2.740912 au + RPA@qsUGW correlation energy: -0.012146 au + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent qsG3W3 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 3.055752 2.938540| 0.887716 0.893547| -126.124725 -125.173478| +| 2| -10.592615 0.905889| -0.009982 -1.369136| 0.968351 0.961604| -10.576730 0.136179| +| 3| -6.448889 3.448679| 0.107563 -0.627123| 0.979145 0.964054| -6.271847 2.981404| +| 4| 1.306653 3.448679| 0.089200 -1.087983| 0.982928 0.964054| 1.193404 2.981404| +| 5| 1.306653 4.343243| -0.655191 -1.517154| 0.982928 0.981421| 1.193404 4.055841| +| 6| 10.713239 13.040317| -0.642198 -1.509663| 0.976606 0.795359| 10.490709 11.865911| +| 7| 11.153653 13.040317| 0.103424 -0.182386| 0.966594 0.795359| 10.727121 11.865911| +| 8| 11.840707 13.384290| 0.007621 -0.212372| 0.946421 0.917595| 11.037046 12.263727| +| 9| 11.840707 13.942014| 0.009294 -0.211849| 0.946421 0.921884| 11.037046 12.870504| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 3 + max(|FPS - SPF|) = 0.00005 + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW HOMO energy: -6.271847 eV + qsUGW LUMO energy: 0.136179 eV + qsUGW HOMO-LUMO gap : 6.408026 eV + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW total energy: -14.506538 au + qsUGW exchange energy: -2.740944 au + RPA@qsUGW correlation energy: -0.012146 au + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent qsG4W4 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 3.055596 2.938382| 0.887719 0.893550| -126.124455 -125.173045| +| 2| -10.592615 0.905889| -0.009787 -1.369505| 0.968347 0.961604| -10.576820 0.136254| +| 3| -6.448889 3.448679| 0.107620 -0.627211| 0.979147 0.964047| -6.271518 2.981909| +| 4| 1.306653 3.448679| 0.089108 -1.087922| 0.982929 0.964047| 1.193586 2.981909| +| 5| 1.306653 4.343243| -0.655128 -1.515621| 0.982929 0.981419| 1.193586 4.055933| +| 6| 10.713239 13.040317| -0.642138 -1.508156| 0.976602 0.796319| 10.490988 11.866817| +| 7| 11.153653 13.040317| 0.103409 -0.182418| 0.966603 0.796319| 10.727062 11.866817| +| 8| 11.840707 13.384290| 0.007612 -0.212480| 0.946422 0.917571| 11.037208 12.263837| +| 9| 11.840707 13.942014| 0.009284 -0.211955| 0.946422 0.921873| 11.037208 12.870775| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 4 + max(|FPS - SPF|) = 0.00001 + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW HOMO energy: -6.271518 eV + qsUGW LUMO energy: 0.136254 eV + qsUGW HOMO-LUMO gap : 6.407772 eV + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW total energy: -14.506528 au + qsUGW exchange energy: -2.740951 au + RPA@qsUGW correlation energy: -0.012146 au + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent qsG5W5 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 3.055548 2.938330| 0.887720 0.893551| -126.124480 -125.173030| +| 2| -10.592615 0.905889| -0.009733 -1.369414| 0.968345 0.961606| -10.576877 0.136305| +| 3| -6.448889 3.448679| 0.107639 -0.627187| 0.979148 0.964053| -6.271430 2.981818| +| 4| 1.306653 3.448679| 0.089068 -1.087942| 0.982929 0.964053| 1.193610 2.981818| +| 5| 1.306653 4.343243| -0.655110 -1.516092| 0.982929 0.981420| 1.193610 4.055943| +| 6| 10.713239 13.040317| -0.642121 -1.508619| 0.976601 0.795951| 10.491059 11.866672| +| 7| 11.153653 13.040317| 0.103402 -0.182415| 0.966606 0.795951| 10.727015 11.866672| +| 8| 11.840707 13.384290| 0.007609 -0.212428| 0.946422 0.917576| 11.037214 12.263888| +| 9| 11.840707 13.942014| 0.009281 -0.211904| 0.946422 0.921877| 11.037214 12.870776| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 5 + max(|FPS - SPF|) = 0.00001 + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW HOMO energy: -6.271430 eV + qsUGW LUMO energy: 0.136305 eV + qsUGW HOMO-LUMO gap : 6.407735 eV + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW total energy: -14.506527 au + qsUGW exchange energy: -2.740951 au + RPA@qsUGW correlation energy: -0.012146 au + -------------------------------------------------------------------------------------------------------------------------------- + + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -18.9321521221 au + One-electron a energy: -10.9932045146 au + One-electron b energy: -7.9389476075 au + + Kinetic energy: 14.5514960370 au + Kinetic a energy: 7.7848435596 au + Kinetic b energy: 6.7666524773 au + + Potential energy: -33.4836481591 au + Potential a energy: -18.7780480742 au + Potential b energy: -14.7056000848 au + ------------------------------------------------- + Two-electron energy: 4.4256255368 au + Two-electron aa energy: 1.1945041899 au + Two-electron ab energy: 3.2311213469 au + Two-electron bb energy: 0.0000000000 au + + Hartree energy: 7.1665768960 au + Hartree aa energy: 2.8012753110 au + Hartree ab energy: 3.2311213469 au + Hartree bb energy: 1.1341802381 au + + Exchange energy: -2.7409513592 au + Exchange a energy: -1.6067711211 au + Exchange b energy: -1.1341802381 au + ------------------------------------------------- + Electronic energy: -14.5065265853 au + Nuclear repulsion: 0.0000000000 au + qsUGW energy: -14.5065265853 au + ------------------------------------------------- + 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 + ------------------------------------------------- + + + ------------------------------------------------------------- + BSE@UGW calculation: spin-flip manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | -0.093038 | -2.531697 | + | 2 | -0.005726 | -0.155822 | + | 3 | 0.057375 | 1.561241 | + | 4 | 0.057375 | 1.561241 | + | 5 | 0.136322 | 3.709501 | + | 6 | 0.188765 | 5.136549 | + | 7 | 0.188765 | 5.136549 | + | 8 | 0.253036 | 6.885466 | + | 9 | 0.369727 | 10.060789 | + | 10 | 0.381392 | 10.378201 | + | 11 | 0.382141 | 10.398597 | + | 12 | 0.382141 | 10.398597 | + | 13 | 0.518698 | 14.114488 | + | 14 | 0.518698 | 14.114488 | + | 15 | 0.563754 | 15.340541 | + | 16 | 0.567965 | 15.455109 | + | 17 | 4.195282 | 114.159447 | + | 18 | 4.219892 | 114.829120 | + | 19 | 4.219892 | 114.829120 | + | 20 | 4.326321 | 117.725186 | + ------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: -2.531697 eV f = 0.0000 = 0.1020 + ------------------------------------------------------------- + 2A -> 5B = 0.199396 + 3A -> 2B = -0.970093 + 3A -> 8B = -0.114939 + + ------------------------------------------------------------- + Excitation n. 2: -0.155822 eV f = 0.0000 = 0.1986 + ------------------------------------------------------------- + 2A -> 2B = -0.711135 + 2A -> 8B = -0.101443 + 3A -> 5B = 0.672373 + 3A -> 9B = 0.178633 + + ------------------------------------------------------------- + Excitation n. 3: 1.561241 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = -0.984566 + 3A -> 6B = 0.171950 + + ------------------------------------------------------------- + Excitation n. 4: 1.561241 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 4B = -0.984566 + 3A -> 7B = 0.171950 + + ------------------------------------------------------------- + Excitation n. 5: 3.709501 eV f = 0.0000 = 1.8732 + ------------------------------------------------------------- + 2A -> 2B = -0.684459 + 3A -> 5B = -0.719458 + + ------------------------------------------------------------- + Excitation n. 6: 5.136549 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = -0.978198 + 2A -> 6B = 0.207138 + + ------------------------------------------------------------- + Excitation n. 7: 5.136549 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 4B = 0.978198 + 2A -> 7B = -0.207138 + + ------------------------------------------------------------- + Excitation n. 8: 6.885466 eV f = 0.0000 = 0.2172 + ------------------------------------------------------------- + 2A -> 5B = -0.958959 + 2A -> 9B = -0.187799 + 3A -> 2B = -0.212406 + + ------------------------------------------------------------- + Excitation n. 9: 10.060789 eV f = 0.0000 = 0.8532 + ------------------------------------------------------------- + 2A -> 2B = 0.117886 + 2A -> 8B = -0.281897 + 3A -> 5B = -0.166903 + 3A -> 9B = 0.937429 + + ------------------------------------------------------------- + Excitation n. 10: 10.378201 eV f = 0.0000 = 0.8872 + ------------------------------------------------------------- + 2A -> 9B = -0.299647 + 3A -> 2B = -0.117452 + 3A -> 8B = 0.942707 + + ------------------------------------------------------------- + Excitation n. 11: 10.398597 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = 0.171935 + 3A -> 6B = 0.984733 + + ------------------------------------------------------------- + Excitation n. 12: 10.398597 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 4B = 0.171935 + 3A -> 7B = 0.984733 + + ------------------------------------------------------------- + Excitation n. 13: 14.114488 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = -0.207246 + 2A -> 6B = -0.977243 + + ------------------------------------------------------------- + Excitation n. 14: 14.114488 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 4B = -0.207246 + 2A -> 7B = -0.977243 + + ------------------------------------------------------------- + Excitation n. 15: 15.340541 eV f = 0.0000 = 1.0750 + ------------------------------------------------------------- + 2A -> 2B = 0.109105 + 2A -> 8B = -0.949375 + 3A -> 9B = -0.290421 + + ------------------------------------------------------------- + Excitation n. 16: 15.455109 eV f = 0.0000 = 0.7937 + ------------------------------------------------------------- + 2A -> 5B = -0.181440 + 2A -> 9B = 0.932200 + 3A -> 8B = 0.313168 + + ------------------------------------------------------------- + Excitation n. 17: 114.159447 eV f = 0.0000 = 1.2146 + ------------------------------------------------------------- + 1A -> 2B = -0.955991 + 1A -> 8B = -0.293364 + + ------------------------------------------------------------- + Excitation n. 18: 114.829120 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = 0.166596 + 1A -> 5B = 0.877993 + 1A -> 9B = 0.439139 + + ------------------------------------------------------------- + Excitation n. 19: 114.829120 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = 0.877993 + 1A -> 5B = -0.166596 + 1A -> 8B = -0.439139 + + ------------------------------------------------------------- + Excitation n. 20: 117.725186 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = -0.862173 + 1A -> 7B = 0.504833 + +Thomas-Reiche-Kuhn sum rule = 0.000000 + + + *** dynamical TDA activated *** + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 6.407735 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 -2.531697 -2.768813 -0.237116 1.015730 + 2 -0.155822 -0.434004 -0.278182 1.014767 + 3 1.561241 1.388916 -0.172325 1.013894 + 4 1.561241 1.388916 -0.172325 1.013894 + 5 3.709501 3.548399 -0.161103 1.015432 + 6 5.136549 4.920521 -0.216027 1.015238 + 7 5.136549 4.920521 -0.216027 1.015238 + 8 6.885466 6.701495 -0.183971 1.015160 + 9 10.060789 9.828767 -0.232022 1.013816 + 10 10.378201 10.205265 -0.172937 1.009766 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@qsUGW correlation energy (spin-conserved) = 0.0000000000 + Tr@BSE@qsUGW correlation energy (spin-flip) = 0.0000000000 + Tr@BSE@qsUGW correlation energy = 0.0000000000 + Tr@BSE@qsUGW total energy = -14.5065505488 + ------------------------------------------------------------------------------- + + Total CPU time for qsGW = 0.008 seconds + + Total CPU time for QuAcK = 0.014 seconds +