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EnzoMonino 2020-11-20 07:46:08 +01:00
parent 1f4c33cefd
commit 9b278e4c72
24 changed files with 11027 additions and 0 deletions
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21
output/Be/BSE@G0W0_methods Normal file
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# 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 F
# G0T0 evGT qsGT
F F F
# MCMP2
F
# * unrestricted version available

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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
2000 0.0000001 T 10 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

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15 significant shell pairs computed in 0.000062 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 0.008236 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
Coulomb energy: 7.1662065635 au
Coulomb aa energy: 2.7997526399 au
Coulomb ab energy: 3.2313547394 au
Coulomb 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
<S**2> (exact) : 2.000000
<S**2> : 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|
--------------------------------------------------------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -6.284072
G0W0 LUMO energy (eV): 0.190425
G0W0 HOMO-LUMO gap (eV): 6.474497
--------------------------------------------------------------------------------------------------------------------------------
RPA@G0W0 total energy = -14.518568
RPA@G0W0 correlation energy = -0.012018
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
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 <S**2> = 0.0037
-------------------------------------------------------------
2A -> 5B = 0.195866
3A -> 2B = 0.970045
3A -> 8B = -0.120588
-------------------------------------------------------------
Excitation n. 2: 0.099402 eV f = 0.0000 <S**2> = 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 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 3B = 0.381148
3A -> 4B = -0.908506
3A -> 7B = -0.167192
-------------------------------------------------------------
Excitation n. 4: 1.867213 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 3B = -0.908506
3A -> 4B = -0.381148
3A -> 6B = 0.167192
-------------------------------------------------------------
Excitation n. 5: 3.891249 eV f = 0.0000 <S**2> = 0.0234
-------------------------------------------------------------
2A -> 2B = -0.686629
3A -> 5B = 0.717296
-------------------------------------------------------------
Excitation n. 6: 5.491558 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = -0.976791
2A -> 6B = 0.163785
2A -> 7B = 0.128946
-------------------------------------------------------------
Excitation n. 7: 5.491558 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 4B = -0.976791
2A -> 6B = 0.128946
2A -> 7B = -0.163785
-------------------------------------------------------------
Excitation n. 8: 7.072443 eV f = 0.0000 <S**2> = 0.0133
-------------------------------------------------------------
2A -> 5B = -0.958868
2A -> 9B = 0.190086
3A -> 2B = 0.210445
-------------------------------------------------------------
Excitation n. 9: 9.937851 eV f = 0.0000 <S**2> = 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 <S**2> = 0.9972
-------------------------------------------------------------
2A -> 9B = 0.305560
3A -> 2B = 0.121316
3A -> 8B = 0.939179
-------------------------------------------------------------
Excitation n. 11: 10.348538 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 3B = -0.140210
3A -> 6B = -0.985209
-------------------------------------------------------------
Excitation n. 12: 10.348538 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 4B = 0.140210
3A -> 7B = -0.985209
-------------------------------------------------------------
Excitation n. 13: 14.003674 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = 0.166773
2A -> 4B = 0.125060
2A -> 6B = 0.977677
-------------------------------------------------------------
Excitation n. 14: 14.003674 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = 0.125060
2A -> 4B = -0.166773
2A -> 7B = 0.977677
-------------------------------------------------------------
Excitation n. 15: 15.249025 eV f = 0.0000 <S**2> = 0.9948
-------------------------------------------------------------
2A -> 2B = -0.112678
2A -> 8B = -0.946739
3A -> 9B = 0.297646
-------------------------------------------------------------
Excitation n. 16: 15.368849 eV f = 0.0000 <S**2> = 0.9857
-------------------------------------------------------------
2A -> 5B = -0.179874
2A -> 9B = -0.929728
3A -> 8B = 0.321310
-------------------------------------------------------------
Excitation n. 17: 115.001373 eV f = 0.0000 <S**2> = 1.0172
-------------------------------------------------------------
1A -> 2B = -0.950651
1A -> 8B = 0.310233
-------------------------------------------------------------
Excitation n. 18: 115.454980 eV f = 0.0000 <S**2> = 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 <S**2> = 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 <S**2> = 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
Total CPU time for QuAcK = 0.005 seconds

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# 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 T F
# G0T0 evGT qsGT
F F F
# MCMP2
F
# * unrestricted version available

18
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
2000 0.0000001 T 10 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

814
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15 significant shell pairs computed in 0.000031 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 0.009087 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
Coulomb energy: 7.1662065635 au
Coulomb aa energy: 2.7997526399 au
Coulomb ab energy: 3.2313547394 au
Coulomb 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
<S**2> (exact) : 2.000000
<S**2> : 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|
--------------------------------------------------------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -6.284072
G0W0 LUMO energy (eV): 0.190425
G0W0 HOMO-LUMO gap (eV): 6.474497
--------------------------------------------------------------------------------------------------------------------------------
RPA@G0W0 total energy = -14.518568
RPA@G0W0 correlation energy = -0.012018
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
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 <S**2> = 0.0037
-------------------------------------------------------------
2A -> 5B = 0.195866
3A -> 2B = 0.970045
3A -> 8B = -0.120588
-------------------------------------------------------------
Excitation n. 2: 0.099402 eV f = 0.0000 <S**2> = 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 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 3B = 0.381148
3A -> 4B = -0.908506
3A -> 7B = -0.167192
-------------------------------------------------------------
Excitation n. 4: 1.867213 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 3B = -0.908506
3A -> 4B = -0.381148
3A -> 6B = 0.167192
-------------------------------------------------------------
Excitation n. 5: 3.891249 eV f = 0.0000 <S**2> = 0.0234
-------------------------------------------------------------
2A -> 2B = -0.686629
3A -> 5B = 0.717296
-------------------------------------------------------------
Excitation n. 6: 5.491558 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = -0.976791
2A -> 6B = 0.163785
2A -> 7B = 0.128946
-------------------------------------------------------------
Excitation n. 7: 5.491558 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 4B = -0.976791
2A -> 6B = 0.128946
2A -> 7B = -0.163785
-------------------------------------------------------------
Excitation n. 8: 7.072443 eV f = 0.0000 <S**2> = 0.0133
-------------------------------------------------------------
2A -> 5B = -0.958868
2A -> 9B = 0.190086
3A -> 2B = 0.210445
-------------------------------------------------------------
Excitation n. 9: 9.937851 eV f = 0.0000 <S**2> = 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 <S**2> = 0.9972
-------------------------------------------------------------
2A -> 9B = 0.305560
3A -> 2B = 0.121316
3A -> 8B = 0.939179
-------------------------------------------------------------
Excitation n. 11: 10.348538 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 3B = -0.140210
3A -> 6B = -0.985209
-------------------------------------------------------------
Excitation n. 12: 10.348538 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 4B = 0.140210
3A -> 7B = -0.985209
-------------------------------------------------------------
Excitation n. 13: 14.003674 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = 0.166773
2A -> 4B = 0.125060
2A -> 6B = 0.977677
-------------------------------------------------------------
Excitation n. 14: 14.003674 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = 0.125060
2A -> 4B = -0.166773
2A -> 7B = 0.977677
-------------------------------------------------------------
Excitation n. 15: 15.249025 eV f = 0.0000 <S**2> = 0.9948
-------------------------------------------------------------
2A -> 2B = -0.112678
2A -> 8B = -0.946739
3A -> 9B = 0.297646
-------------------------------------------------------------
Excitation n. 16: 15.368849 eV f = 0.0000 <S**2> = 0.9857
-------------------------------------------------------------
2A -> 5B = -0.179874
2A -> 9B = -0.929728
3A -> 8B = 0.321310
-------------------------------------------------------------
Excitation n. 17: 115.001373 eV f = 0.0000 <S**2> = 1.0172
-------------------------------------------------------------
1A -> 2B = -0.950651
1A -> 8B = 0.310233
-------------------------------------------------------------
Excitation n. 18: 115.454980 eV f = 0.0000 <S**2> = 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 <S**2> = 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 <S**2> = 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 evGW calculation |
************************************************
Tamm-Dancoff approximation activated!
--------------------------------------------------------------------------------------------------------------------------------
Self-consistent evG0W0 calculation
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -129.175882 -128.126772| 3.027812 2.918396| 0.888540 0.893843| -126.148071 -125.208376|
| 2| -10.592615 0.905889| 0.018212 -0.745147| 0.968764 0.965245| -10.574403 0.160741|
| 3| -6.448889 3.448679| 0.169819 -0.460324| 0.979224 0.968557| -6.279070 2.988355|
| 4| 1.306653 3.448679| -0.114617 -0.460324| 0.984246 0.968557| 1.192036 2.988355|
| 5| 1.306653 4.343243| -0.114617 -0.271972| 0.984246 0.983679| 1.192036 4.071271|
| 6| 10.713239 13.040317| -0.227287 -1.185963| 0.977063 0.755345| 10.485953 11.854354|
| 7| 11.153653 13.040317| -0.430396 -1.185963| 0.964932 0.755345| 10.723257 11.854354|
| 8| 11.840707 13.384290| -0.814398 -1.150389| 0.946074 0.915805| 11.026309 12.233901|
| 9| 11.840707 13.942014| -0.814398 -1.091249| 0.946074 0.924355| 11.026309 12.850765|
--------------------------------------------------------------------------------------------------------------------------------
Iteration 0
Convergence = 0.01378
--------------------------------------------------------------------------------------------------------------------------------
evGW HOMO energy (eV): -6.279070
evGW LUMO energy (eV): 0.160741
evGW HOMO-LUMO gap (eV): 6.439811
--------------------------------------------------------------------------------------------------------------------------------
RPA@evGW total energy = -14.518568
RPA@evGW correlation energy = -0.012018
--------------------------------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------------------------------
Self-consistent evG1W1 calculation
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -129.175882 -128.126772| 3.031423 2.921845| 0.888354 0.893664| -126.144459 -125.204927|
| 2| -10.592615 0.905889| 0.018241 -0.746193| 0.968712 0.965172| -10.574373 0.159696|
| 3| -6.448889 3.448679| 0.169929 -0.461228| 0.979186 0.968473| -6.278960 2.987451|
| 4| 1.306653 3.448679| -0.114817 -0.461228| 0.984215 0.968473| 1.191836 2.987451|
| 5| 1.306653 4.343243| -0.114817 -0.272649| 0.984215 0.983590| 1.191836 4.070594|
| 6| 10.713239 13.040317| -0.227632 -1.203724| 0.976989 0.770526| 10.485607 11.836593|
| 7| 11.153653 13.040317| -0.430933 -1.203724| 0.964870 0.770526| 10.722720 11.836593|
| 8| 11.840707 13.384290| -0.814197 -1.151366| 0.946127 0.915970| 11.026510 12.232924|
| 9| 11.840707 13.942014| -0.814197 -1.090998| 0.946127 0.924182| 11.026510 12.851016|
--------------------------------------------------------------------------------------------------------------------------------
Iteration 1
Convergence = 0.00065
--------------------------------------------------------------------------------------------------------------------------------
evGW HOMO energy (eV): -6.278960
evGW LUMO energy (eV): 0.159696
evGW HOMO-LUMO gap (eV): 6.438656
--------------------------------------------------------------------------------------------------------------------------------
RPA@evGW total energy = -14.518582
RPA@evGW correlation energy = -0.012032
--------------------------------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------------------------------
Self-consistent evG2W2 calculation
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -129.175882 -128.126772| 3.031493 2.921909| 0.888349 0.893660| -126.144389 -125.204863|
| 2| -10.592615 0.905889| 0.018244 -0.746235| 0.968711 0.965169| -10.574370 0.159654|
| 3| -6.448889 3.448679| 0.169931 -0.461282| 0.979185 0.968468| -6.278957 2.987397|
| 4| 1.306653 3.448679| -0.114818 -0.461282| 0.984214 0.968468| 1.191836 2.987397|
| 5| 1.306653 4.343243| -0.114818 -0.272657| 0.984214 0.983589| 1.191836 4.070586|
| 6| 10.713239 13.040317| -0.227635 -1.200164| 0.976988 0.777738| 10.485604 11.840153|
| 7| 11.153653 13.040317| -0.430922 -1.200164| 0.964871 0.777738| 10.722731 11.840153|
| 8| 11.840707 13.384290| -0.814237 -1.151837| 0.946121 0.915910| 11.026470 12.232453|
| 9| 11.840707 13.942014| -0.814237 -1.091204| 0.946121 0.924144| 11.026470 12.850810|
--------------------------------------------------------------------------------------------------------------------------------
Iteration 2
Convergence = 0.00013
--------------------------------------------------------------------------------------------------------------------------------
evGW HOMO energy (eV): -6.278957
evGW LUMO energy (eV): 0.159654
evGW HOMO-LUMO gap (eV): 6.438611
--------------------------------------------------------------------------------------------------------------------------------
RPA@evGW total energy = -14.518582
RPA@evGW correlation energy = -0.012032
--------------------------------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------------------------------
Self-consistent evG3W3 calculation
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -129.175882 -128.126772| 3.031495 2.921910| 0.888349 0.893660| -126.144387 -125.204862|
| 2| -10.592615 0.905889| 0.018244 -0.746229| 0.968711 0.965169| -10.574370 0.159660|
| 3| -6.448889 3.448679| 0.169931 -0.461272| 0.979185 0.968469| -6.278957 2.987406|
| 4| 1.306653 3.448679| -0.114818 -0.461272| 0.984214 0.968469| 1.191835 2.987406|
| 5| 1.306653 4.343243| -0.114818 -0.272658| 0.984214 0.983588| 1.191835 4.070585|
| 6| 10.713239 13.040317| -0.227635 -1.200948| 0.976988 0.776163| 10.485604 11.839369|
| 7| 11.153653 13.040317| -0.430924 -1.200948| 0.964871 0.776163| 10.722729 11.839369|
| 8| 11.840707 13.384290| -0.814235 -1.151710| 0.946122 0.915928| 11.026472 12.232579|
| 9| 11.840707 13.942014| -0.814235 -1.091170| 0.946122 0.924151| 11.026472 12.850843|
--------------------------------------------------------------------------------------------------------------------------------
Iteration 3
Convergence = 0.00003
--------------------------------------------------------------------------------------------------------------------------------
evGW HOMO energy (eV): -6.278957
evGW LUMO energy (eV): 0.159660
evGW HOMO-LUMO gap (eV): 6.438617
--------------------------------------------------------------------------------------------------------------------------------
RPA@evGW total energy = -14.518582
RPA@evGW correlation energy = -0.012032
--------------------------------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------------------------------
Self-consistent evG4W4 calculation
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -129.175882 -128.126772| 3.031495 2.921910| 0.888349 0.893660| -126.144388 -125.204862|
| 2| -10.592615 0.905889| 0.018244 -0.746230| 0.968711 0.965169| -10.574370 0.159659|
| 3| -6.448889 3.448679| 0.169931 -0.461275| 0.979185 0.968469| -6.278957 2.987404|
| 4| 1.306653 3.448679| -0.114818 -0.461275| 0.984214 0.968469| 1.191835 2.987404|
| 5| 1.306653 4.343243| -0.114818 -0.272657| 0.984214 0.983589| 1.191835 4.070585|
| 6| 10.713239 13.040317| -0.227635 -1.200776| 0.976988 0.776507| 10.485604 11.839541|
| 7| 11.153653 13.040317| -0.430924 -1.200776| 0.964871 0.776507| 10.722729 11.839541|
| 8| 11.840707 13.384290| -0.814235 -1.151740| 0.946122 0.915923| 11.026472 12.232549|
| 9| 11.840707 13.942014| -0.814235 -1.091177| 0.946122 0.924149| 11.026472 12.850836|
--------------------------------------------------------------------------------------------------------------------------------
Iteration 4
Convergence = 0.00001
--------------------------------------------------------------------------------------------------------------------------------
evGW HOMO energy (eV): -6.278957
evGW LUMO energy (eV): 0.159659
evGW HOMO-LUMO gap (eV): 6.438616
--------------------------------------------------------------------------------------------------------------------------------
RPA@evGW total energy = -14.518582
RPA@evGW correlation energy = -0.012032
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.085458 | -2.325427 |
| 2 | 0.003016 | 0.082060 |
| 3 | 0.067503 | 1.836855 |
| 4 | 0.067503 | 1.836855 |
| 5 | 0.142364 | 3.873932 |
| 6 | 0.200755 | 5.462820 |
| 7 | 0.200755 | 5.462820 |
| 8 | 0.259552 | 7.062760 |
| 9 | 0.362378 | 9.860820 |
| 10 | 0.371825 | 10.117879 |
| 11 | 0.371825 | 10.117879 |
| 12 | 0.373803 | 10.171696 |
| 13 | 0.506405 | 13.779974 |
| 14 | 0.506405 | 13.779974 |
| 15 | 0.556930 | 15.154846 |
| 16 | 0.562058 | 15.294382 |
| 17 | 4.212326 | 114.623229 |
| 18 | 4.231057 | 115.132912 |
| 19 | 4.231057 | 115.132912 |
| 20 | 4.352101 | 118.426687 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -2.325427 eV f = 0.0000 <S**2> = 0.0037
-------------------------------------------------------------
2A -> 5B = 0.195454
3A -> 2B = 0.970107
3A -> 8B = -0.120726
-------------------------------------------------------------
Excitation n. 2: 0.082060 eV f = 0.0000 <S**2> = 1.9985
-------------------------------------------------------------
2A -> 2B = -0.707990
2A -> 8B = 0.107166
3A -> 5B = -0.673500
3A -> 9B = 0.183473
-------------------------------------------------------------
Excitation n. 3: 1.836855 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 3B = 0.487646
3A -> 4B = -0.855366
3A -> 7B = -0.173941
-------------------------------------------------------------
Excitation n. 4: 1.836855 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 3B = -0.855366
3A -> 4B = -0.487646
3A -> 6B = 0.173941
-------------------------------------------------------------
Excitation n. 5: 3.873932 eV f = 0.0000 <S**2> = 0.0235
-------------------------------------------------------------
2A -> 2B = -0.685724
3A -> 5B = 0.718135
-------------------------------------------------------------
Excitation n. 6: 5.462820 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = -0.294759
2A -> 4B = -0.931600
2A -> 6B = 0.169603
2A -> 7B = -0.128346
-------------------------------------------------------------
Excitation n. 7: 5.462820 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = 0.931600
2A -> 4B = -0.294759
2A -> 6B = -0.128346
2A -> 7B = -0.169603
-------------------------------------------------------------
Excitation n. 8: 7.062760 eV f = 0.0000 <S**2> = 0.0133
-------------------------------------------------------------
2A -> 5B = 0.958750
2A -> 9B = -0.190876
3A -> 2B = -0.210203
-------------------------------------------------------------
Excitation n. 9: 9.860820 eV f = 0.0000 <S**2> = 0.9833
-------------------------------------------------------------
2A -> 2B = 0.125843
2A -> 8B = 0.288439
3A -> 5B = 0.168099
3A -> 9B = 0.934185
-------------------------------------------------------------
Excitation n. 10: 10.117879 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 3B = -0.145459
3A -> 6B = -0.984197
-------------------------------------------------------------
Excitation n. 11: 10.117879 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 4B = 0.145459
3A -> 7B = -0.984197
-------------------------------------------------------------
Excitation n. 12: 10.171696 eV f = 0.0000 <S**2> = 0.9972
-------------------------------------------------------------
2A -> 5B = 0.100126
2A -> 9B = 0.303639
3A -> 2B = 0.121238
3A -> 8B = 0.939721
-------------------------------------------------------------
Excitation n. 13: 13.779974 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = 0.137313
2A -> 4B = 0.162431
2A -> 6B = 0.946148
2A -> 7B = -0.244051
-------------------------------------------------------------
Excitation n. 14: 13.779974 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = -0.162431
2A -> 4B = 0.137313
2A -> 6B = -0.244051
2A -> 7B = -0.946148
-------------------------------------------------------------
Excitation n. 15: 15.154846 eV f = 0.0000 <S**2> = 0.9948
-------------------------------------------------------------
2A -> 2B = -0.112669
2A -> 8B = -0.946442
3A -> 9B = 0.298544
-------------------------------------------------------------
Excitation n. 16: 15.294382 eV f = 0.0000 <S**2> = 0.9858
-------------------------------------------------------------
2A -> 5B = -0.180475
2A -> 9B = -0.930192
3A -> 8B = 0.319628
-------------------------------------------------------------
Excitation n. 17: 114.623229 eV f = 0.0000 <S**2> = 1.0172
-------------------------------------------------------------
1A -> 2B = -0.950569
1A -> 8B = 0.310485
-------------------------------------------------------------
Excitation n. 18: 115.132912 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 4B = -0.832072
1A -> 5B = 0.306166
1A -> 8B = -0.282841
1A -> 9B = 0.365951
-------------------------------------------------------------
Excitation n. 19: 115.132912 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 4B = 0.306166
1A -> 5B = 0.832072
1A -> 8B = 0.365951
1A -> 9B = 0.282841
-------------------------------------------------------------
Excitation n. 20: 118.426687 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3B = 0.785972
1A -> 4B = 0.291048
1A -> 6B = -0.526866
1A -> 7B = -0.141237
Thomas-Reiche-Kuhn sum rule = 0.000000
-------------------------------------------------------------------------------
Tr@BSE@evUGW correlation energy (spin-conserved) =********************
Tr@BSE@evUGW correlation energy (spin-flip) = -0.0000000000
Tr@BSE@evUGW correlation energy =********************
Tr@BSE@evUGW total energy =********************
-------------------------------------------------------------------------------
Total CPU time for evGW = 0.003 seconds
Total CPU time for QuAcK = 0.008 seconds

21
output/Be/BSE@qsGW_methods Normal file
View File

@ -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*
F F T
# G0T0 evGT qsGT
F F F
# MCMP2
F
# * unrestricted version available

18
output/Be/BSE@qsGW_options Normal file
View File

@ -0,0 +1,18 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
128 0.0000001 T 5 1 1 F
# MP:
# CC: maxSCF thresh DIIS n_diis
64 0.0000001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip
T T T T 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 T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

861
output/Be/BSE@qsGW_output Normal file
View File

@ -0,0 +1,861 @@
15 significant shell pairs computed in 0.000024 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 0.006419 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 | -14.2683005477 | -2.9787752533 | 1.000000 |
| 2 | -14.4747815593 | -2.8292177722 | 0.066894 |
| 3 | -14.5023807587 | -2.7704883353 | 0.026887 |
| 4 | -14.5059661937 | -2.7516126403 | 0.010607 |
| 5 | -14.5064623932 | -2.7452190525 | 0.004225 |
| 6 | -14.5065364341 | -2.7429537702 | 0.001702 |
| 7 | -14.5065481942 | -2.7421253272 | 0.000693 |
| 8 | -14.5065501458 | -2.7418146328 | 0.000284 |
| 9 | -14.5065504787 | -2.7416955790 | 0.000117 |
| 10 | -14.5065505365 | -2.7416491031 | 0.000049 |
| 11 | -14.5065505466 | -2.7416306708 | 0.000020 |
| 12 | -14.5065505484 | -2.7416232638 | 0.000008 |
| 13 | -14.5065505487 | -2.7416202554 | 0.000004 |
| 14 | -14.5065505487 | -2.7416190232 | 0.000001 |
| 15 | -14.5065505488 | -2.7416185151 | 0.000001 |
| 16 | -14.5065505488 | -2.7416183045 | 0.000000 |
| 17 | -14.5065505488 | -2.7416182169 | 0.000000 |
| 18 | -14.5065505488 | -2.7416181804 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -18.9311388489 au
One-electron a energy: -10.9912119254 au
One-electron b energy: -7.9399269235 au
Kinetic energy: 14.5581042187 au
Kinetic a energy: 7.7845609916 au
Kinetic b energy: 6.7735432271 au
Potential energy: -33.4892430677 au
Potential a energy: -18.7757729170 au
Potential b energy: -14.7134701506 au
-------------------------------------------------
Two-electron energy: 4.4245883002 au
Two-electron aa energy: 1.1932335903 au
Two-electron ab energy: 3.2313547098 au
Two-electron bb energy: -0.0000000000 au
Coulomb energy: 7.1662064805 au
Coulomb aa energy: 2.7997525862 au
Coulomb ab energy: 3.2313547098 au
Coulomb bb energy: 1.1350991845 au
Exchange energy: -2.7416181804 au
Exchange a energy: -1.6065189959 au
Exchange b energy: -1.1350991845 au
-------------------------------------------------
Electronic energy: -14.5065505488 au
Nuclear repulsion: 0.0000000000 au
UHF energy: -14.5065505488 au
-------------------------------------------------
UHF HOMO a energy: -6.448888 eV
UHF LUMO a energy: 1.306653 eV
UHF HOMOa-LUMOa gap: 7.755541 eV
-------------------------------------------------
UHF HOMO b energy: -128.126774 eV
UHF LUMO b energy: 0.905888 eV
UHF HOMOb-LUMOb gap : 129.032662 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 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 -0.35232022 0.00000000 0.00000000 0.00000000
3 -0.00536995 -0.70063716 0.00000000 0.00000000 0.00000000
4 0.00000000 0.00000000 0.54100043 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.31596489 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.31596489
7 0.00000000 0.00000000 0.55363102 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.76062732 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.76062732
6 7 8 9
1 0.00000000 -0.00978672 0.00000000 0.00000000
2 0.00000000 -2.00710392 0.00000000 0.00000000
3 0.00000000 1.92140978 0.00000000 0.00000000
4 1.23203786 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 1.30796213 0.00000000
6 0.00000000 0.00000000 0.00000000 -1.30796213
7 -1.22641406 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 -1.10997515 0.00000000
9 0.00000000 0.00000000 0.00000000 1.10997515
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.99781793 -0.22129021 0.00000000 0.00000000 0.00000000
2 0.01770722 -0.02073422 0.00000000 0.00000000 0.00000000
3 -0.00612257 1.04026495 0.00000000 0.00000000 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.14992376
5 0.00000000 0.00000000 0.18433616 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 -0.18433616 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.89345934
8 0.00000000 0.00000000 0.86723241 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 -0.86723241 0.00000000
6 7 8 9
1 0.00000000 0.00000000 0.03121870 0.00000000
2 0.00000000 0.00000000 -2.03768966 0.00000000
3 0.00000000 0.00000000 1.76083735 0.00000000
4 0.00000000 0.00000000 0.00000000 1.33720665
5 0.00000000 1.33289869 0.00000000 0.00000000
6 -1.33289869 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 -1.00614569
8 0.00000000 -1.02883755 0.00000000 0.00000000
9 1.02883755 0.00000000 0.00000000 0.00000000
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -4.74712623
2 -0.38927144
3 -0.23699228
4 0.04801861
5 0.04801861
6 0.39370429
7 0.40988917
8 0.43513793
9 0.43513793
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -4.70857214
2 0.03329078
3 0.12673660
4 0.12673660
5 0.15961122
6 0.47922277
7 0.47922277
8 0.49186355
9 0.51235951
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
*************************************************
| 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| -129.175884 -128.126774| 2.977743 2.872275| 0.892301 0.897159| -126.203238 -125.258995|
| 2| -10.592615 0.905888| 0.005546 -1.349534| 0.969734 0.965457| -10.575544 0.124917|
| 3| -6.448888 3.448678| 0.097358 -0.633973| 0.979999 0.970408| -6.280709 2.938554|
| 4| 1.306653 3.448678| 0.098062 -1.070070| 0.984833 0.970408| 1.183818 2.938554|
| 5| 1.306653 4.343243| -0.657273 -1.500953| 0.984833 0.985031| 1.183818 4.057755|
| 6| 10.713239 13.040316| -0.657273 -1.500953| 0.978456 0.791743| 10.492473 11.894246|
| 7| 11.153652 13.040316| 0.109505 -0.173766| 0.966367 0.791743| 10.735012 11.894246|
| 8| 11.840706 13.384289| 0.006963 -0.258446| 0.945109 0.916762| 11.034357 12.282366|
| 9| 11.840706 13.942012| 0.006963 -0.258446| 0.945109 0.926119| 11.034357 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: -14.411601 au
qsUGW exchange energy: -2.741173 au
qsUGW correlation energy: 0.094347 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| -129.175884 -128.126774| 3.054765 2.938185| 0.887795 0.893593| -126.137400 -125.190096|
| 2| -10.592615 0.905888| -0.013098 -1.370382| 0.968444 0.961602| -10.577414 0.129595|
| 3| -6.448888 3.448678| 0.106614 -0.628145| 0.979140 0.964295| -6.277680 2.976413|
| 4| 1.306653 3.448678| 0.102499 -1.082212| 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 13.040316| -0.656167 -1.530222| 0.976627 0.787272| 10.485724 11.852086|
| 7| 11.153652 13.040316| 0.105195 -0.181755| 0.966480 0.787272| 10.726198 11.852086|
| 8| 11.840706 13.384289| 0.007771 -0.208912| 0.946420 0.917289| 11.031888 12.257301|
| 9| 11.840706 13.942012| 0.007771 -0.208912| 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: -14.409908 au
qsUGW exchange energy: -2.740808 au
qsUGW correlation energy: 0.096814 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| -129.175884 -128.126774| 3.056071 2.938916| 0.887710 0.893539| -126.126709 -125.176228|
| 2| -10.592615 0.905888| -0.010701 -1.370103| 0.968367 0.961564| -10.576721 0.134925|
| 3| -6.448888 3.448678| 0.107367 -0.627272| 0.979139 0.963936| -6.273087 2.981952|
| 4| 1.306653 3.448678| 0.102382 -1.080356| 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 13.040316| -0.655420 -1.511528| 0.976611 0.800139| 10.489630 11.866355|
| 7| 11.153652 13.040316| 0.105123 -0.181922| 0.966562 0.800139| 10.727031 11.866355|
| 8| 11.840706 13.384289| 0.007658 -0.212980| 0.946420 0.917551| 11.036079 12.262206|
| 9| 11.840706 13.942012| 0.007658 -0.212980| 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: -14.409709 au
qsUGW exchange energy: -2.740912 au
qsUGW correlation energy: 0.096871 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| -129.175884 -128.126774| 3.055752 2.938540| 0.887716 0.893547| -126.124725 -125.173478|
| 2| -10.592615 0.905888| -0.009982 -1.369136| 0.968351 0.961604| -10.576730 0.136179|
| 3| -6.448888 3.448678| 0.107563 -0.627123| 0.979145 0.964054| -6.271847 2.981404|
| 4| 1.306653 3.448678| 0.102193 -1.080492| 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 13.040316| -0.655191 -1.517154| 0.976606 0.795359| 10.490709 11.865911|
| 7| 11.153652 13.040316| 0.105096 -0.181863| 0.966594 0.795359| 10.727121 11.865911|
| 8| 11.840706 13.384289| 0.007621 -0.212372| 0.946421 0.917595| 11.037046 12.263727|
| 9| 11.840706 13.942012| 0.007621 -0.212372| 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: -14.409674 au
qsUGW exchange energy: -2.740944 au
qsUGW correlation energy: 0.096864 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| -129.175884 -128.126774| 3.055596 2.938382| 0.887719 0.893550| -126.124455 -125.173045|
| 2| -10.592615 0.905888| -0.009787 -1.369505| 0.968347 0.961604| -10.576820 0.136254|
| 3| -6.448888 3.448678| 0.107620 -0.627211| 0.979147 0.964047| -6.271518 2.981909|
| 4| 1.306653 3.448678| 0.102099 -1.080457| 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 13.040316| -0.655128 -1.515621| 0.976602 0.796319| 10.490988 11.866817|
| 7| 11.153652 13.040316| 0.105081 -0.181894| 0.966603 0.796319| 10.727062 11.866817|
| 8| 11.840706 13.384289| 0.007612 -0.212480| 0.946422 0.917571| 11.037208 12.263837|
| 9| 11.840706 13.942012| 0.007612 -0.212480| 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: -14.409671 au
qsUGW exchange energy: -2.740951 au
qsUGW correlation energy: 0.096856 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| -129.175884 -128.126774| 3.055548 2.938330| 0.887720 0.893551| -126.124480 -125.173030|
| 2| -10.592615 0.905888| -0.009733 -1.369414| 0.968345 0.961606| -10.576877 0.136305|
| 3| -6.448888 3.448678| 0.107639 -0.627187| 0.979148 0.964053| -6.271430 2.981818|
| 4| 1.306653 3.448678| 0.102057 -1.080469| 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 13.040316| -0.655110 -1.516092| 0.976601 0.795951| 10.491059 11.866672|
| 7| 11.153652 13.040316| 0.105074 -0.181891| 0.966606 0.795951| 10.727015 11.866672|
| 8| 11.840706 13.384289| 0.007609 -0.212428| 0.946422 0.917576| 11.037214 12.263888|
| 9| 11.840706 13.942012| 0.007609 -0.212428| 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: -14.409672 au
qsUGW exchange energy: -2.740951 au
qsUGW correlation energy: 0.096855 au
RPA@qsUGW correlation energy: -0.012146 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -18.9321521219 au
One-electron a energy: -10.9932045144 au
One-electron b energy: -7.9389476075 au
Kinetic energy: 14.5514960369 au
Kinetic a energy: 7.7848435595 au
Kinetic b energy: 6.7666524773 au
Potential energy: -33.4836481588 au
Potential a energy: -18.7780480739 au
Potential b energy: -14.7056000848 au
-------------------------------------------------
Two-electron energy: 4.4256255366 au
Two-electron aa energy: 1.1945041897 au
Two-electron ab energy: 3.2311213469 au
Two-electron bb energy: 0.0000000000 au
Coulomb energy: 7.1665768957 au
Coulomb aa energy: 2.8012753107 au
Coulomb ab energy: 3.2311213469 au
Coulomb bb energy: 1.1341802381 au
Exchange energy: -2.7409513591 au
Exchange a energy: -1.6067711210 au
Exchange b energy: -1.1341802381 au
Correlation energy: 0.0968550338 au
Correlation aa energy: 0.0297304307 au
Correlation ab energy: 0.0401741855 au
Correlation bb energy: 0.0269504175 au
-------------------------------------------------
Electronic energy: -14.4096715516 au
Nuclear repulsion: 0.0000000000 au
qsUGW energy: -14.4096715516 au
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 -0.000000 0.000000 0.000000
-------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.006320 | 0.171987 |
| 2 | 0.006320 | 0.171987 |
| 3 | 0.192505 | 5.238321 |
| 4 | 0.192505 | 5.238321 |
| 5 | 0.361597 | 9.839544 |
| 6 | 0.363731 | 9.897636 |
| 7 | 0.363731 | 9.897636 |
| 8 | 0.381487 | 10.380781 |
| 9 | 0.511660 | 13.922969 |
| 10 | 0.514427 | 13.998270 |
| 11 | 0.514427 | 13.998270 |
| 12 | 0.543971 | 14.802203 |
| 13 | 4.196549 | 114.193925 |
| 14 | 4.265107 | 116.059483 |
| 15 | 4.265107 | 116.059483 |
| 16 | 4.315173 | 117.421833 |
| 17 | 4.315173 | 117.421833 |
| 18 | 4.371359 | 118.950727 |
| 19 | 4.606665 | 125.353752 |
| 20 | 4.631126 | 126.019344 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 0.000000 0.000000 0.000000 0.000000 0.000000
2 -0.000000 -0.000000 0.000000 0.000000 0.000000
3 -0.000000 -1.392419 0.662572 2.377833 0.305163
4 -0.000000 -0.676251 -1.352710 2.287139 0.293523
5 0.720086 0.000000 -0.000000 0.518523 0.124998
6 0.000000 -0.000000 -0.000000 0.000000 0.000000
7 0.000000 0.000000 0.000000 0.000000 0.000000
8 -0.000000 0.000000 0.000000 0.000000 0.000000
9 -0.621529 0.000000 0.000000 0.386298 0.131769
10 0.000000 0.021748 0.351979 0.124362 0.042650
11 -0.000000 -0.030687 -0.002258 0.000947 0.000325
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
13 -0.000000 -0.000000 -0.000000 0.000000 0.000000
14 0.000000 -0.040012 0.046097 0.003726 0.010594
15 0.000000 0.000505 -0.112113 0.012570 0.035740
16 0.000000 -0.019112 -0.032814 0.001442 0.004148
17 0.000000 -0.081786 -0.101628 0.017017 0.048955
18 -0.039399 0.000000 -0.000000 0.001552 0.004524
19 -0.180861 0.000000 -0.000000 0.032711 0.100458
20 0.000000 -0.008720 -0.010940 0.000196 0.000604
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.171987 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
3A -> 4A = 0.103363
3A -> 5A = -0.984338
3A -> 9A = -0.142784
-------------------------------------------------------------
Excitation n. 2: 0.171987 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
3A -> 4A = 0.984338
3A -> 5A = 0.103363
3A -> 8A = -0.142784
-------------------------------------------------------------
Excitation n. 3: 5.238321 eV f = 0.3052 <S**2> = 2.0000
-------------------------------------------------------------
2A -> 4A = 0.891606
2A -> 5A = 0.435341
2A -> 8A = -0.117566
-------------------------------------------------------------
Excitation n. 4: 5.238321 eV f = 0.2935 <S**2> = 2.0001
-------------------------------------------------------------
2A -> 4A = 0.435341
2A -> 5A = -0.891606
2A -> 9A = -0.117566
-------------------------------------------------------------
Excitation n. 5: 9.839544 eV f = 0.1250 <S**2> = 2.0000
-------------------------------------------------------------
2A -> 6A = -0.240942
3A -> 7A = 0.970534
-------------------------------------------------------------
Excitation n. 6: 9.897636 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
3A -> 5A = 0.133533
3A -> 8A = 0.461473
3A -> 9A = -0.875585
-------------------------------------------------------------
Excitation n. 7: 9.897636 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
3A -> 4A = 0.133533
3A -> 8A = 0.875585
3A -> 9A = 0.461473
-------------------------------------------------------------
Excitation n. 8: 10.380781 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
3A -> 6A = -0.999555
-------------------------------------------------------------
Excitation n. 9: 13.922969 eV f = 0.1318 <S**2> = 2.0001
-------------------------------------------------------------
2A -> 6A = -0.970522
3A -> 7A = -0.240952
-------------------------------------------------------------
Excitation n. 10: 13.998270 eV f = 0.0427 <S**2> = 2.0001
-------------------------------------------------------------
2A -> 5A = 0.124246
2A -> 9A = -0.989450
-------------------------------------------------------------
Excitation n. 11: 13.998270 eV f = 0.0003 <S**2> = 2.0001
-------------------------------------------------------------
2A -> 4A = 0.124246
2A -> 8A = 0.989450
-------------------------------------------------------------
Excitation n. 12: 14.802203 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
2A -> 7A = -0.999560
-------------------------------------------------------------
Excitation n. 13: 114.193925 eV f = 0.0000 <S**2> = 2.0004
-------------------------------------------------------------
1B -> 2B = -0.965389
1B -> 8B = 0.255065
-------------------------------------------------------------
Excitation n. 14: 116.059483 eV f = 0.0106 <S**2> = 3.0104
-------------------------------------------------------------
1A -> 4A = -0.637051
1A -> 5A = -0.548423
1A -> 8A = 0.331358
1A -> 9A = -0.220949
1B -> 3B = -0.248259
1B -> 4B = 0.178125
1B -> 6B = 0.132039
1B -> 7B = -0.154821
-------------------------------------------------------------
Excitation n. 15: 116.059483 eV f = 0.0357 <S**2> = 2.9308
-------------------------------------------------------------
1A -> 4A = -0.548423
1A -> 5A = 0.637051
1A -> 8A = 0.220949
1A -> 9A = 0.331358
1B -> 3B = -0.178125
1B -> 4B = -0.248259
1B -> 6B = 0.154821
1B -> 7B = 0.132039
-------------------------------------------------------------
Excitation n. 16: 117.421833 eV f = 0.0041 <S**2> = 3.5266
-------------------------------------------------------------
1A -> 4A = 0.335504
1A -> 8A = -0.103053
1B -> 3B = -0.771892
1B -> 4B = -0.305292
1B -> 6B = 0.415554
-------------------------------------------------------------
Excitation n. 17: 117.421833 eV f = 0.0490 <S**2> = 2.5194
-------------------------------------------------------------
1A -> 5A = 0.335504
1A -> 9A = 0.103053
1B -> 3B = -0.305292
1B -> 4B = 0.771892
1B -> 7B = -0.415554
-------------------------------------------------------------
Excitation n. 18: 118.950727 eV f = 0.0045 <S**2> = 2.4058
-------------------------------------------------------------
1B -> 5B = -0.876831
1B -> 9B = -0.474585
-------------------------------------------------------------
Excitation n. 19: 125.353752 eV f = 0.1005 <S**2> = 2.5910
-------------------------------------------------------------
1A -> 6A = -0.943085
1B -> 5B = 0.218480
1B -> 9B = -0.250684
-------------------------------------------------------------
Excitation n. 20: 126.019344 eV f = 0.0006 <S**2> = 3.7578
-------------------------------------------------------------
1A -> 4A = 0.174276
1A -> 5A = 0.196228
1A -> 8A = 0.374009
1A -> 9A = -0.329288
1B -> 3B = 0.295768
1B -> 4B = -0.278969
1B -> 6B = 0.389618
1B -> 7B = -0.604735
Thomas-Reiche-Kuhn sum rule = 1.103451
-------------------------------------------------------------
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 <S**2> = 0.0218
-------------------------------------------------------------
2A -> 5B = -0.199396
3A -> 2B = -0.970093
3A -> 8B = 0.114939
-------------------------------------------------------------
Excitation n. 2: -0.155822 eV f = 0.0000 <S**2> = 1.8451
-------------------------------------------------------------
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 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 3B = 0.959419
3A -> 4B = -0.223481
3A -> 6B = -0.153229
-------------------------------------------------------------
Excitation n. 4: 1.561241 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 3B = 0.223481
3A -> 4B = 0.959419
3A -> 7B = -0.153229
-------------------------------------------------------------
Excitation n. 5: 3.709501 eV f = 0.0000 <S**2> = 0.0808
-------------------------------------------------------------
2A -> 2B = -0.684459
3A -> 5B = 0.719458
-------------------------------------------------------------
Excitation n. 6: 5.136549 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = 0.960500
2A -> 4B = 0.185708
2A -> 6B = -0.206972
-------------------------------------------------------------
Excitation n. 7: 5.136549 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = -0.185708
2A -> 4B = 0.960500
2A -> 7B = -0.206972
-------------------------------------------------------------
Excitation n. 8: 6.885466 eV f = 0.0000 <S**2> = 0.2176
-------------------------------------------------------------
2A -> 5B = -0.958959
2A -> 9B = -0.187799
3A -> 2B = 0.212406
-------------------------------------------------------------
Excitation n. 9: 10.060789 eV f = 0.0000 <S**2> = 1.0564
-------------------------------------------------------------
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 <S**2> = 0.9668
-------------------------------------------------------------
2A -> 9B = 0.299647
3A -> 2B = -0.117452
3A -> 8B = -0.942707
-------------------------------------------------------------
Excitation n. 11: 10.398597 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 3B = -0.171890
3A -> 6B = -0.948981
3A -> 7B = 0.264316
-------------------------------------------------------------
Excitation n. 12: 10.398597 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 4B = 0.171890
3A -> 6B = 0.264316
3A -> 7B = 0.948981
-------------------------------------------------------------
Excitation n. 13: 14.114488 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = 0.205583
2A -> 6B = 0.971769
2A -> 7B = -0.112744
-------------------------------------------------------------
Excitation n. 14: 14.114488 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 4B = -0.205583
2A -> 6B = -0.112744
2A -> 7B = -0.971769
-------------------------------------------------------------
Excitation n. 15: 15.340541 eV f = 0.0000 <S**2> = 1.0177
-------------------------------------------------------------
2A -> 2B = 0.109105
2A -> 8B = 0.949375
3A -> 9B = 0.290421
-------------------------------------------------------------
Excitation n. 16: 15.455109 eV f = 0.0000 <S**2> = 0.7937
-------------------------------------------------------------
2A -> 5B = 0.181440
2A -> 9B = -0.932200
3A -> 8B = -0.313168
-------------------------------------------------------------
Excitation n. 17: 114.159447 eV f = 0.0000 <S**2> = 1.0129
-------------------------------------------------------------
1A -> 2B = -0.955991
1A -> 8B = 0.293364
-------------------------------------------------------------
Excitation n. 18: 114.829120 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 4B = -0.109360
1A -> 5B = 0.886942
1A -> 9B = 0.448748
-------------------------------------------------------------
Excitation n. 19: 114.829120 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 4B = -0.886942
1A -> 5B = -0.109360
1A -> 8B = 0.448748
-------------------------------------------------------------
Excitation n. 20: 117.725186 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 4B = 0.863192
1A -> 6B = -0.117626
1A -> 7B = -0.490941
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 = 0.011 seconds

21
output/Be/be_adc2.inp Normal file
View File

@ -0,0 +1,21 @@
$comment
SF-ADC(2)
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)
BASIS = 6-31G
PURECART = 2222
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = 10
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

2410
output/Be/be_adc2.out Normal file
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File diff suppressed because it is too large Load Diff

21
output/Be/be_adc2_x.inp Normal file
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@ -0,0 +1,21 @@
$comment
SF-ADC(2)-x
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)-x
BASIS = 6-31G
PURECART = 2222
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = 10
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

2378
output/Be/be_adc2_x.out Normal file
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File diff suppressed because it is too large Load Diff

21
output/Be/be_adc3.inp Normal file
View File

@ -0,0 +1,21 @@
$comment
SF-ADC(3)
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = ADC(3)
BASIS = 6-31G
PURECART = 2222
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = 10
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

2385
output/Be/be_adc3.out Normal file
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File diff suppressed because it is too large Load Diff

23
output/Be/be_b3lyp.inp Normal file
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@ -0,0 +1,23 @@
$comment
SF-BLYP
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = B3LYP
BASIS = 6-31G
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
RPA = FALSE
$end

23
output/Be/be_bhhlyp.inp Normal file
View File

@ -0,0 +1,23 @@
$comment
SF-BLYP
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = BHHLYP
BASIS = 6-31G
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
RPA = FALSE
$end

23
output/Be/be_blyp.inp Normal file
View File

@ -0,0 +1,23 @@
$comment
SF-BLYP
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = BLYP
BASIS = 6-31G
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
RPA = FALSE
$end

21
output/Be/dBSE@G0W0_methods Normal file
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@ -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 F
# G0T0 evGT qsGT
F F F
# MCMP2
F
# * unrestricted version available

18
output/Be/dBSE@G0W0_options Normal file
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@ -0,0 +1,18 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
2000 0.0000001 T 10 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

508
output/Be/dBSE@G0W0_output Normal file
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@ -0,0 +1,508 @@
15 significant shell pairs computed in 0.000024 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
Coulomb energy: 7.1662065635 au
Coulomb aa energy: 2.7997526399 au
Coulomb ab energy: 3.2313547394 au
Coulomb 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
<S**2> (exact) : 2.000000
<S**2> : 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|
--------------------------------------------------------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -6.284072
G0W0 LUMO energy (eV): 0.190425
G0W0 HOMO-LUMO gap (eV): 6.474497
--------------------------------------------------------------------------------------------------------------------------------
RPA@G0W0 total energy = -14.518568
RPA@G0W0 correlation energy = -0.012018
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
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 <S**2> = 0.0037
-------------------------------------------------------------
2A -> 5B = 0.195866
3A -> 2B = 0.970045
3A -> 8B = -0.120588
-------------------------------------------------------------
Excitation n. 2: 0.099402 eV f = 0.0000 <S**2> = 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 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 3B = 0.381148
3A -> 4B = -0.908506
3A -> 7B = -0.167192
-------------------------------------------------------------
Excitation n. 4: 1.867213 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 3B = -0.908506
3A -> 4B = -0.381148
3A -> 6B = 0.167192
-------------------------------------------------------------
Excitation n. 5: 3.891249 eV f = 0.0000 <S**2> = 0.0234
-------------------------------------------------------------
2A -> 2B = -0.686629
3A -> 5B = 0.717296
-------------------------------------------------------------
Excitation n. 6: 5.491558 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = -0.976791
2A -> 6B = 0.163785
2A -> 7B = 0.128946
-------------------------------------------------------------
Excitation n. 7: 5.491558 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 4B = -0.976791
2A -> 6B = 0.128946
2A -> 7B = -0.163785
-------------------------------------------------------------
Excitation n. 8: 7.072443 eV f = 0.0000 <S**2> = 0.0133
-------------------------------------------------------------
2A -> 5B = -0.958868
2A -> 9B = 0.190086
3A -> 2B = 0.210445
-------------------------------------------------------------
Excitation n. 9: 9.937851 eV f = 0.0000 <S**2> = 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 <S**2> = 0.9972
-------------------------------------------------------------
2A -> 9B = 0.305560
3A -> 2B = 0.121316
3A -> 8B = 0.939179
-------------------------------------------------------------
Excitation n. 11: 10.348538 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 3B = -0.140210
3A -> 6B = -0.985209
-------------------------------------------------------------
Excitation n. 12: 10.348538 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 4B = 0.140210
3A -> 7B = -0.985209
-------------------------------------------------------------
Excitation n. 13: 14.003674 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = 0.166773
2A -> 4B = 0.125060
2A -> 6B = 0.977677
-------------------------------------------------------------
Excitation n. 14: 14.003674 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = 0.125060
2A -> 4B = -0.166773
2A -> 7B = 0.977677
-------------------------------------------------------------
Excitation n. 15: 15.249025 eV f = 0.0000 <S**2> = 0.9948
-------------------------------------------------------------
2A -> 2B = -0.112678
2A -> 8B = -0.946739
3A -> 9B = 0.297646
-------------------------------------------------------------
Excitation n. 16: 15.368849 eV f = 0.0000 <S**2> = 0.9857
-------------------------------------------------------------
2A -> 5B = -0.179874
2A -> 9B = -0.929728
3A -> 8B = 0.321310
-------------------------------------------------------------
Excitation n. 17: 115.001373 eV f = 0.0000 <S**2> = 1.0172
-------------------------------------------------------------
1A -> 2B = -0.950651
1A -> 8B = 0.310233
-------------------------------------------------------------
Excitation n. 18: 115.454980 eV f = 0.0000 <S**2> = 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 <S**2> = 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 <S**2> = 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
Total CPU time for QuAcK = 0.006 seconds

21
output/Be/dBSE@evGW_methods Normal file
View File

@ -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 T F
# G0T0 evGT qsGT
F F F
# MCMP2
F
# * unrestricted version available

18
output/Be/dBSE@evGW_options Normal file
View File

@ -0,0 +1,18 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
2000 0.0000001 T 10 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

858
output/Be/dBSE@evGW_output Normal file
View File

@ -0,0 +1,858 @@
15 significant shell pairs computed in 0.000025 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 0.005933 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
Coulomb energy: 7.1662065635 au
Coulomb aa energy: 2.7997526399 au
Coulomb ab energy: 3.2313547394 au
Coulomb 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
<S**2> (exact) : 2.000000
<S**2> : 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|
--------------------------------------------------------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -6.284072
G0W0 LUMO energy (eV): 0.190425
G0W0 HOMO-LUMO gap (eV): 6.474497
--------------------------------------------------------------------------------------------------------------------------------
RPA@G0W0 total energy = -14.518568
RPA@G0W0 correlation energy = -0.012018
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
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 <S**2> = 0.0037
-------------------------------------------------------------
2A -> 5B = 0.195866
3A -> 2B = 0.970045
3A -> 8B = -0.120588
-------------------------------------------------------------
Excitation n. 2: 0.099402 eV f = 0.0000 <S**2> = 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 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 3B = 0.381148
3A -> 4B = -0.908506
3A -> 7B = -0.167192
-------------------------------------------------------------
Excitation n. 4: 1.867213 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 3B = -0.908506
3A -> 4B = -0.381148
3A -> 6B = 0.167192
-------------------------------------------------------------
Excitation n. 5: 3.891249 eV f = 0.0000 <S**2> = 0.0234
-------------------------------------------------------------
2A -> 2B = -0.686629
3A -> 5B = 0.717296
-------------------------------------------------------------
Excitation n. 6: 5.491558 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = -0.976791
2A -> 6B = 0.163785
2A -> 7B = 0.128946
-------------------------------------------------------------
Excitation n. 7: 5.491558 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 4B = -0.976791
2A -> 6B = 0.128946
2A -> 7B = -0.163785
-------------------------------------------------------------
Excitation n. 8: 7.072443 eV f = 0.0000 <S**2> = 0.0133
-------------------------------------------------------------
2A -> 5B = -0.958868
2A -> 9B = 0.190086
3A -> 2B = 0.210445
-------------------------------------------------------------
Excitation n. 9: 9.937851 eV f = 0.0000 <S**2> = 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 <S**2> = 0.9972
-------------------------------------------------------------
2A -> 9B = 0.305560
3A -> 2B = 0.121316
3A -> 8B = 0.939179
-------------------------------------------------------------
Excitation n. 11: 10.348538 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 3B = -0.140210
3A -> 6B = -0.985209
-------------------------------------------------------------
Excitation n. 12: 10.348538 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 4B = 0.140210
3A -> 7B = -0.985209
-------------------------------------------------------------
Excitation n. 13: 14.003674 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = 0.166773
2A -> 4B = 0.125060
2A -> 6B = 0.977677
-------------------------------------------------------------
Excitation n. 14: 14.003674 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = 0.125060
2A -> 4B = -0.166773
2A -> 7B = 0.977677
-------------------------------------------------------------
Excitation n. 15: 15.249025 eV f = 0.0000 <S**2> = 0.9948
-------------------------------------------------------------
2A -> 2B = -0.112678
2A -> 8B = -0.946739
3A -> 9B = 0.297646
-------------------------------------------------------------
Excitation n. 16: 15.368849 eV f = 0.0000 <S**2> = 0.9857
-------------------------------------------------------------
2A -> 5B = -0.179874
2A -> 9B = -0.929728
3A -> 8B = 0.321310
-------------------------------------------------------------
Excitation n. 17: 115.001373 eV f = 0.0000 <S**2> = 1.0172
-------------------------------------------------------------
1A -> 2B = -0.950651
1A -> 8B = 0.310233
-------------------------------------------------------------
Excitation n. 18: 115.454980 eV f = 0.0000 <S**2> = 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 <S**2> = 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 <S**2> = 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 evGW calculation |
************************************************
Tamm-Dancoff approximation activated!
--------------------------------------------------------------------------------------------------------------------------------
Self-consistent evG0W0 calculation
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -129.175882 -128.126772| 3.027812 2.918396| 0.888540 0.893843| -126.148071 -125.208376|
| 2| -10.592615 0.905889| 0.018212 -0.745147| 0.968764 0.965245| -10.574403 0.160741|
| 3| -6.448889 3.448679| 0.169819 -0.460324| 0.979224 0.968557| -6.279070 2.988355|
| 4| 1.306653 3.448679| -0.114617 -0.460324| 0.984246 0.968557| 1.192036 2.988355|
| 5| 1.306653 4.343243| -0.114617 -0.271972| 0.984246 0.983679| 1.192036 4.071271|
| 6| 10.713239 13.040317| -0.227287 -1.185963| 0.977063 0.755345| 10.485953 11.854354|
| 7| 11.153653 13.040317| -0.430396 -1.185963| 0.964932 0.755345| 10.723257 11.854354|
| 8| 11.840707 13.384290| -0.814398 -1.150389| 0.946074 0.915805| 11.026309 12.233901|
| 9| 11.840707 13.942014| -0.814398 -1.091249| 0.946074 0.924355| 11.026309 12.850765|
--------------------------------------------------------------------------------------------------------------------------------
Iteration 0
Convergence = 0.01378
--------------------------------------------------------------------------------------------------------------------------------
evGW HOMO energy (eV): -6.279070
evGW LUMO energy (eV): 0.160741
evGW HOMO-LUMO gap (eV): 6.439811
--------------------------------------------------------------------------------------------------------------------------------
RPA@evGW total energy = -14.518568
RPA@evGW correlation energy = -0.012018
--------------------------------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------------------------------
Self-consistent evG1W1 calculation
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -129.175882 -128.126772| 3.031423 2.921845| 0.888354 0.893664| -126.144459 -125.204927|
| 2| -10.592615 0.905889| 0.018241 -0.746193| 0.968712 0.965172| -10.574373 0.159696|
| 3| -6.448889 3.448679| 0.169929 -0.461228| 0.979186 0.968473| -6.278960 2.987451|
| 4| 1.306653 3.448679| -0.114817 -0.461228| 0.984215 0.968473| 1.191836 2.987451|
| 5| 1.306653 4.343243| -0.114817 -0.272649| 0.984215 0.983590| 1.191836 4.070594|
| 6| 10.713239 13.040317| -0.227632 -1.203724| 0.976989 0.770526| 10.485607 11.836593|
| 7| 11.153653 13.040317| -0.430933 -1.203724| 0.964870 0.770526| 10.722720 11.836593|
| 8| 11.840707 13.384290| -0.814197 -1.151366| 0.946127 0.915970| 11.026510 12.232924|
| 9| 11.840707 13.942014| -0.814197 -1.090998| 0.946127 0.924182| 11.026510 12.851016|
--------------------------------------------------------------------------------------------------------------------------------
Iteration 1
Convergence = 0.00065
--------------------------------------------------------------------------------------------------------------------------------
evGW HOMO energy (eV): -6.278960
evGW LUMO energy (eV): 0.159696
evGW HOMO-LUMO gap (eV): 6.438656
--------------------------------------------------------------------------------------------------------------------------------
RPA@evGW total energy = -14.518582
RPA@evGW correlation energy = -0.012032
--------------------------------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------------------------------
Self-consistent evG2W2 calculation
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -129.175882 -128.126772| 3.031493 2.921909| 0.888349 0.893660| -126.144389 -125.204863|
| 2| -10.592615 0.905889| 0.018244 -0.746235| 0.968711 0.965169| -10.574370 0.159654|
| 3| -6.448889 3.448679| 0.169931 -0.461282| 0.979185 0.968468| -6.278957 2.987397|
| 4| 1.306653 3.448679| -0.114818 -0.461282| 0.984214 0.968468| 1.191836 2.987397|
| 5| 1.306653 4.343243| -0.114818 -0.272657| 0.984214 0.983589| 1.191836 4.070586|
| 6| 10.713239 13.040317| -0.227635 -1.200164| 0.976988 0.777738| 10.485604 11.840153|
| 7| 11.153653 13.040317| -0.430922 -1.200164| 0.964871 0.777738| 10.722731 11.840153|
| 8| 11.840707 13.384290| -0.814237 -1.151837| 0.946121 0.915910| 11.026470 12.232453|
| 9| 11.840707 13.942014| -0.814237 -1.091204| 0.946121 0.924144| 11.026470 12.850810|
--------------------------------------------------------------------------------------------------------------------------------
Iteration 2
Convergence = 0.00013
--------------------------------------------------------------------------------------------------------------------------------
evGW HOMO energy (eV): -6.278957
evGW LUMO energy (eV): 0.159654
evGW HOMO-LUMO gap (eV): 6.438611
--------------------------------------------------------------------------------------------------------------------------------
RPA@evGW total energy = -14.518582
RPA@evGW correlation energy = -0.012032
--------------------------------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------------------------------
Self-consistent evG3W3 calculation
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -129.175882 -128.126772| 3.031495 2.921910| 0.888349 0.893660| -126.144387 -125.204862|
| 2| -10.592615 0.905889| 0.018244 -0.746229| 0.968711 0.965169| -10.574370 0.159660|
| 3| -6.448889 3.448679| 0.169931 -0.461272| 0.979185 0.968469| -6.278957 2.987406|
| 4| 1.306653 3.448679| -0.114818 -0.461272| 0.984214 0.968469| 1.191835 2.987406|
| 5| 1.306653 4.343243| -0.114818 -0.272658| 0.984214 0.983588| 1.191835 4.070585|
| 6| 10.713239 13.040317| -0.227635 -1.200948| 0.976988 0.776163| 10.485604 11.839369|
| 7| 11.153653 13.040317| -0.430924 -1.200948| 0.964871 0.776163| 10.722729 11.839369|
| 8| 11.840707 13.384290| -0.814235 -1.151710| 0.946122 0.915928| 11.026472 12.232579|
| 9| 11.840707 13.942014| -0.814235 -1.091170| 0.946122 0.924151| 11.026472 12.850843|
--------------------------------------------------------------------------------------------------------------------------------
Iteration 3
Convergence = 0.00003
--------------------------------------------------------------------------------------------------------------------------------
evGW HOMO energy (eV): -6.278957
evGW LUMO energy (eV): 0.159660
evGW HOMO-LUMO gap (eV): 6.438617
--------------------------------------------------------------------------------------------------------------------------------
RPA@evGW total energy = -14.518582
RPA@evGW correlation energy = -0.012032
--------------------------------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------------------------------
Self-consistent evG4W4 calculation
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -129.175882 -128.126772| 3.031495 2.921910| 0.888349 0.893660| -126.144388 -125.204862|
| 2| -10.592615 0.905889| 0.018244 -0.746230| 0.968711 0.965169| -10.574370 0.159659|
| 3| -6.448889 3.448679| 0.169931 -0.461275| 0.979185 0.968469| -6.278957 2.987404|
| 4| 1.306653 3.448679| -0.114818 -0.461275| 0.984214 0.968469| 1.191835 2.987404|
| 5| 1.306653 4.343243| -0.114818 -0.272657| 0.984214 0.983589| 1.191835 4.070585|
| 6| 10.713239 13.040317| -0.227635 -1.200776| 0.976988 0.776507| 10.485604 11.839541|
| 7| 11.153653 13.040317| -0.430924 -1.200776| 0.964871 0.776507| 10.722729 11.839541|
| 8| 11.840707 13.384290| -0.814235 -1.151740| 0.946122 0.915923| 11.026472 12.232549|
| 9| 11.840707 13.942014| -0.814235 -1.091177| 0.946122 0.924149| 11.026472 12.850836|
--------------------------------------------------------------------------------------------------------------------------------
Iteration 4
Convergence = 0.00001
--------------------------------------------------------------------------------------------------------------------------------
evGW HOMO energy (eV): -6.278957
evGW LUMO energy (eV): 0.159659
evGW HOMO-LUMO gap (eV): 6.438616
--------------------------------------------------------------------------------------------------------------------------------
RPA@evGW total energy = -14.518582
RPA@evGW correlation energy = -0.012032
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.085458 | -2.325427 |
| 2 | 0.003016 | 0.082060 |
| 3 | 0.067503 | 1.836855 |
| 4 | 0.067503 | 1.836855 |
| 5 | 0.142364 | 3.873932 |
| 6 | 0.200755 | 5.462820 |
| 7 | 0.200755 | 5.462820 |
| 8 | 0.259552 | 7.062760 |
| 9 | 0.362378 | 9.860820 |
| 10 | 0.371825 | 10.117879 |
| 11 | 0.371825 | 10.117879 |
| 12 | 0.373803 | 10.171696 |
| 13 | 0.506405 | 13.779974 |
| 14 | 0.506405 | 13.779974 |
| 15 | 0.556930 | 15.154846 |
| 16 | 0.562058 | 15.294382 |
| 17 | 4.212326 | 114.623229 |
| 18 | 4.231057 | 115.132912 |
| 19 | 4.231057 | 115.132912 |
| 20 | 4.352101 | 118.426687 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -2.325427 eV f = 0.0000 <S**2> = 0.0037
-------------------------------------------------------------
2A -> 5B = 0.195454
3A -> 2B = 0.970107
3A -> 8B = -0.120726
-------------------------------------------------------------
Excitation n. 2: 0.082060 eV f = 0.0000 <S**2> = 1.9985
-------------------------------------------------------------
2A -> 2B = -0.707990
2A -> 8B = 0.107166
3A -> 5B = -0.673500
3A -> 9B = 0.183473
-------------------------------------------------------------
Excitation n. 3: 1.836855 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 3B = 0.487646
3A -> 4B = -0.855366
3A -> 7B = -0.173941
-------------------------------------------------------------
Excitation n. 4: 1.836855 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
3A -> 3B = -0.855366
3A -> 4B = -0.487646
3A -> 6B = 0.173941
-------------------------------------------------------------
Excitation n. 5: 3.873932 eV f = 0.0000 <S**2> = 0.0235
-------------------------------------------------------------
2A -> 2B = -0.685724
3A -> 5B = 0.718135
-------------------------------------------------------------
Excitation n. 6: 5.462820 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = -0.294759
2A -> 4B = -0.931600
2A -> 6B = 0.169603
2A -> 7B = -0.128346
-------------------------------------------------------------
Excitation n. 7: 5.462820 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = 0.931600
2A -> 4B = -0.294759
2A -> 6B = -0.128346
2A -> 7B = -0.169603
-------------------------------------------------------------
Excitation n. 8: 7.062760 eV f = 0.0000 <S**2> = 0.0133
-------------------------------------------------------------
2A -> 5B = 0.958750
2A -> 9B = -0.190876
3A -> 2B = -0.210203
-------------------------------------------------------------
Excitation n. 9: 9.860820 eV f = 0.0000 <S**2> = 0.9833
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2A -> 2B = 0.125843
2A -> 8B = 0.288439
3A -> 5B = 0.168099
3A -> 9B = 0.934185
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Excitation n. 10: 10.117879 eV f = 0.0000 <S**2> = 1.0000
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3A -> 3B = -0.145459
3A -> 6B = -0.984197
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Excitation n. 11: 10.117879 eV f = 0.0000 <S**2> = 1.0000
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3A -> 4B = 0.145459
3A -> 7B = -0.984197
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Excitation n. 12: 10.171696 eV f = 0.0000 <S**2> = 0.9972
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2A -> 5B = 0.100126
2A -> 9B = 0.303639
3A -> 2B = 0.121238
3A -> 8B = 0.939721
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Excitation n. 13: 13.779974 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = 0.137313
2A -> 4B = 0.162431
2A -> 6B = 0.946148
2A -> 7B = -0.244051
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Excitation n. 14: 13.779974 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 3B = -0.162431
2A -> 4B = 0.137313
2A -> 6B = -0.244051
2A -> 7B = -0.946148
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Excitation n. 15: 15.154846 eV f = 0.0000 <S**2> = 0.9948
-------------------------------------------------------------
2A -> 2B = -0.112669
2A -> 8B = -0.946442
3A -> 9B = 0.298544
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Excitation n. 16: 15.294382 eV f = 0.0000 <S**2> = 0.9858
-------------------------------------------------------------
2A -> 5B = -0.180475
2A -> 9B = -0.930192
3A -> 8B = 0.319628
-------------------------------------------------------------
Excitation n. 17: 114.623229 eV f = 0.0000 <S**2> = 1.0172
-------------------------------------------------------------
1A -> 2B = -0.950569
1A -> 8B = 0.310485
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Excitation n. 18: 115.132912 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 4B = -0.832072
1A -> 5B = 0.306166
1A -> 8B = -0.282841
1A -> 9B = 0.365951
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Excitation n. 19: 115.132912 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 4B = 0.306166
1A -> 5B = 0.832072
1A -> 8B = 0.365951
1A -> 9B = 0.282841
-------------------------------------------------------------
Excitation n. 20: 118.426687 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3B = 0.785972
1A -> 4B = 0.291048
1A -> 6B = -0.526866
1A -> 7B = -0.141237
Thomas-Reiche-Kuhn sum rule = 0.000000
*** dynamical TDA activated ***
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First-order dynamical correction to static Bethe-Salpeter excitation energies
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BSE neutral excitation must be lower than the GW gap = 6.438616 eV
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# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 -2.325427 -2.545766 -0.220340 1.014782
2 0.082060 -0.176149 -0.258209 1.013811
3 1.836855 1.687518 -0.149336 1.012294
4 1.836855 1.687518 -0.149336 1.012294
5 3.873932 3.726923 -0.147009 1.014285
6 5.462820 5.274377 -0.188442 1.013584
7 5.462820 5.274377 -0.188442 1.013584
8 7.062760 6.895280 -0.167480 1.013888
9 9.860820 9.611281 -0.249538 1.014795
10 10.117879 9.911134 -0.206746 1.015745
---------------------------------------------------------------------------------------------------
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Tr@BSE@evUGW correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@evUGW correlation energy (spin-flip) = -0.0000000000
Tr@BSE@evUGW correlation energy = -0.0000000000
Tr@BSE@evUGW total energy = -14.5065505488
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Total CPU time for evGW = 0.004 seconds
Total CPU time for QuAcK = 0.010 seconds