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sfBSE/output/Be/dBSE@G0W0_output

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2020-11-03 09:34:26 +01:00
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
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