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sfBSE/output/H2/SF-BSE/h2_sf_bse_45.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000095 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.564526 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 5.1022605387
------------------
Nuclear repulsion energy = 0.1959915595
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 1.106 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9878297344 | -0.6295037702 | 1.000000 |
| 2 | -0.9971310152 | -0.6294086554 | 0.020547 |
| 3 | -0.9982512555 | -0.6290058324 | 0.008207 |
| 4 | -0.9984031476 | -0.6288322329 | 0.003241 |
| 5 | -0.9984248136 | -0.6287650038 | 0.001274 |
| 6 | -0.9984279794 | -0.6287390384 | 0.000500 |
| 7 | -0.9984284489 | -0.6287289384 | 0.000197 |
| 8 | -0.9984285194 | -0.6287249915 | 0.000077 |
| 9 | -0.9984285301 | -0.6287234460 | 0.000031 |
| 10 | -0.9984285318 | -0.6287228404 | 0.000012 |
| 11 | -0.9984285320 | -0.6287226031 | 0.000005 |
| 12 | -0.9984285320 | -0.6287225101 | 0.000002 |
| 13 | -0.9984285321 | -0.6287224737 | 0.000001 |
| 14 | -0.9984285321 | -0.6287224594 | 0.000000 |
| 15 | -0.9984285321 | -0.6287224538 | 0.000000 |
| 16 | -0.9984285321 | -0.6287224516 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3882617566 au
One-electron a energy: -1.3882617566 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0098161110 au
Kinetic a energy: 1.0098161110 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.3980778677 au
Potential a energy: -2.3980778677 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1938416651 au
Two-electron aa energy: 0.1938416651 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8225641167 au
Hartree aa energy: 0.8225641167 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6287224516 au
Exchange a energy: -0.6287224516 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1944200916 au
Nuclear repulsion: 0.1959915595 au
UHF energy: -0.9984285321 au
-------------------------------------------------
UHF HOMO a energy: -13.066774 eV
UHF LUMO a energy: 6.611731 eV
UHF HOMOa-LUMOa gap: 19.678505 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.674217 eV
UHF HOMOb-LUMOb gap : 0.000000 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 0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.69662169 -0.73624911 0.03350564 -0.08580957 -0.13893600
2 -0.00430495 0.00273456 0.18012307 -0.17817386 -0.06123363
3 -0.00448861 0.00302901 -1.86829708 1.92215935 0.31132685
4 -0.01387195 -0.01072847 1.29272532 -1.70632364 -0.10939729
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00025310 -0.00021449 -0.03707053 0.01774418 0.42842067
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00004646 0.00192863 0.14095046 -0.05486779 -1.54759915
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00288606 0.00257648 -0.08216777 0.03439483 0.93831929
14 0.00052909 -0.00046890 0.01578452 -0.01834817 -0.00031442
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00052909 -0.00046890 0.01578452 -0.01834817 -0.00031442
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00037941 -0.00054697 0.01983647 -0.01454626 -0.00537401
20 -0.00008782 -0.00092795 0.20709670 -0.19327091 -0.04807480
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00008782 -0.00092795 0.20709670 -0.19327091 -0.04807480
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00103353 -0.00005990 0.18830377 -0.20991707 -0.01943830
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00001866 -0.00028813 -0.02350068 0.01195274 0.27670175
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00001866 -0.00028813 -0.02350068 0.01195274 0.27670175
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00022380 -0.00050016 -0.05459639 0.02475606 0.62154600
36 0.69662210 0.73624867 0.03350570 0.08580957 -0.13893605
37 -0.00430496 -0.00273457 0.18012328 0.17817366 -0.06123356
38 -0.00448857 -0.00302901 -1.86829935 -1.92215714 0.31132623
39 -0.01387196 0.01072852 1.29272734 1.70632212 -0.10939681
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00025312 -0.00021453 0.03707056 0.01774424 -0.42842072
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00004639 0.00192878 -0.14095058 -0.05486800 1.54759932
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00288615 0.00257635 0.08216785 0.03439495 -0.93831941
49 0.00052909 0.00046890 0.01578454 0.01834815 -0.00031442
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00052909 0.00046890 0.01578454 0.01834815 -0.00031442
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00037941 0.00054697 0.01983649 0.01454624 -0.00537400
55 -0.00008782 0.00092794 0.20709693 0.19327067 -0.04807474
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00008782 0.00092794 0.20709693 0.19327067 -0.04807474
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00103353 0.00005990 0.18830402 0.20991684 -0.01943824
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00001867 -0.00028816 0.02350070 0.01195278 -0.27670178
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00001867 -0.00028816 0.02350070 0.01195278 -0.27670178
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00022383 -0.00050023 0.05459645 0.02475615 -0.62154607
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.10949903
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.11115660
3 0.00000000 0.00000000 0.00000000 0.00000000 0.75895756
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.68536733
5 -0.10068767 0.51858440 0.05936916 -0.49783536 0.00000000
6 0.51858440 0.10068767 0.49783536 0.05936916 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.53256177
8 0.36378192 -1.87363194 -0.21408678 1.79520750 0.00000000
9 -1.87363194 -0.36378192 -1.79520750 -0.21408678 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 1.91679245
11 -0.20036427 1.03196140 0.12596897 -1.05630270 0.00000000
12 1.03196140 0.20036427 1.05630270 0.12596897 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.22129298
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00061611
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00038638 -0.00199001 0.00024846 -0.00208346 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00061611
18 -0.00199001 -0.00038638 0.00208346 0.00024846 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01150834
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.09480012
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00180302 0.00928634 -0.00116204 0.00974417 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.09480012
24 0.00928634 0.00180302 -0.00974417 -0.00116204 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03508952
26 -0.14668154 0.75547247 0.08627222 -0.72342877 0.00000000
27 0.33785756 0.06559798 0.32352718 0.03858211 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.34537972
29 -0.06559798 0.33785756 0.03858211 -0.32352718 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.06577345 0.33876131 0.03847036 -0.32259008 0.00000000
32 0.75547247 0.14668154 0.72342877 0.08627222 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.34537972
34 0.33876131 0.06577345 0.32259008 0.03847036 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.76825905
36 0.00000000 0.00000000 0.00000000 0.00000000 0.10949909
37 0.00000000 0.00000000 0.00000000 0.00000000 0.11115666
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.75895787
39 0.00000000 0.00000000 0.00000000 0.00000000 0.68536739
40 -0.10068772 0.51858465 -0.05936913 0.49783508 0.00000000
41 0.51858465 0.10068772 -0.49783508 -0.05936913 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.53256171
43 0.36378209 -1.87363283 0.21408666 -1.79520649 0.00000000
44 -1.87363283 -0.36378209 1.79520649 0.21408666 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.91679223
46 -0.20036437 1.03196194 -0.12596891 1.05630216 0.00000000
47 1.03196194 0.20036437 -1.05630216 -0.12596891 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.22129287
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00061611
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00038638 0.00199001 0.00024846 -0.00208346 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00061611
53 0.00199001 0.00038638 0.00208346 0.00024846 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01150834
55 0.00000000 0.00000000 0.00000000 0.00000000 0.09480017
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00180302 -0.00928634 -0.00116204 0.00974418 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.09480017
59 -0.00928634 -0.00180302 -0.00974418 -0.00116204 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03508955
61 -0.14668161 0.75547283 -0.08627217 0.72342836 0.00000000
62 0.33785772 0.06559801 -0.32352700 -0.03858209 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.34537968
64 -0.06559801 0.33785772 -0.03858209 0.32352700 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.06577348 0.33876147 -0.03847033 0.32258990 0.00000000
67 0.75547283 0.14668161 -0.72342836 -0.08627217 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.34537968
69 0.33876147 0.06577348 -0.32258990 -0.03847033 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.76825896
11 12 13 14 15
1 -2.03333923 -2.06088682 0.00000000 0.00000000 0.19974335
2 -0.90104253 -0.95874961 0.00000000 0.00000000 0.10935789
3 4.72398109 4.88683507 0.00000000 0.00000000 -0.52823490
4 -0.42475510 -0.65760223 0.00000000 0.00000000 0.03498398
5 0.00000000 0.00000000 0.30415469 1.52286614 0.00000000
6 0.00000000 0.00000000 1.52286614 -0.30415469 0.00000000
7 -0.02905988 0.04153158 0.00000000 0.00000000 1.33311259
8 0.00000000 0.00000000 -1.15395020 -5.77769053 0.00000000
9 0.00000000 0.00000000 -5.77769053 1.15395020 0.00000000
10 0.09289220 -0.14280689 0.00000000 0.00000000 -5.09414335
11 0.00000000 0.00000000 0.21299020 1.06641644 0.00000000
12 0.00000000 0.00000000 1.06641644 -0.21299020 0.00000000
13 -0.06822516 0.01121535 0.00000000 0.00000000 0.90084089
14 -0.03797084 -0.04724780 0.00000000 0.00000000 0.02381920
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.00300653 -0.01505335 0.00000000
17 -0.03797084 -0.04724780 0.00000000 0.00000000 0.02381920
18 0.00000000 0.00000000 -0.01505335 0.00300653 0.00000000
19 -0.05265856 -0.03297321 0.00000000 0.00000000 -0.03444742
20 -0.70546053 -0.66853832 0.00000000 0.00000000 -0.05954129
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.01939365 0.09710171 0.00000000
23 -0.70546053 -0.66853832 0.00000000 0.00000000 -0.05954129
24 0.00000000 0.00000000 0.09710171 -0.01939365 0.00000000
25 -0.62595094 -0.74832395 0.00000000 0.00000000 0.33637234
26 0.00000000 0.00000000 0.44978610 2.25202516 0.00000000
27 0.00000000 0.00000000 1.00713627 -0.20115046 0.00000000
28 -0.02114895 0.03045033 0.00000000 0.00000000 0.87735310
29 0.00000000 0.00000000 0.20115046 1.00713627 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.20159748 1.00937443 0.00000000
32 0.00000000 0.00000000 2.25202516 -0.44978610 0.00000000
33 -0.02114895 0.03045033 0.00000000 0.00000000 0.87735310
34 0.00000000 0.00000000 1.00937443 -0.20159748 0.00000000
35 -0.04092926 0.06129259 0.00000000 0.00000000 1.96987653
36 -2.03333982 2.06088623 0.00000000 0.00000000 0.19974315
37 -0.90104281 0.95874936 0.00000000 0.00000000 0.10935808
38 4.72398247 -4.88683369 0.00000000 0.00000000 -0.52823499
39 -0.42475527 0.65760211 0.00000000 0.00000000 0.03498444
40 0.00000000 0.00000000 0.30415486 1.52286697 0.00000000
41 0.00000000 0.00000000 1.52286697 -0.30415486 0.00000000
42 0.02905984 0.04153161 0.00000000 0.00000000 -1.33311495
43 0.00000000 0.00000000 -1.15395083 -5.77769367 0.00000000
44 0.00000000 0.00000000 -5.77769367 1.15395083 0.00000000
45 -0.09289207 -0.14280696 0.00000000 0.00000000 5.09415229
46 0.00000000 0.00000000 0.21299033 1.06641706 0.00000000
47 0.00000000 0.00000000 1.06641706 -0.21299033 0.00000000
48 0.06822509 0.01121538 0.00000000 0.00000000 -0.90084285
49 -0.03797085 0.04724779 0.00000000 0.00000000 0.02381915
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00300653 0.01505335 0.00000000
52 -0.03797085 0.04724779 0.00000000 0.00000000 0.02381915
53 0.00000000 0.00000000 0.01505335 -0.00300653 0.00000000
54 -0.05265857 0.03297319 0.00000000 0.00000000 -0.03444736
55 -0.70546071 0.66853811 0.00000000 0.00000000 -0.05954108
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.01939365 -0.09710169 0.00000000
58 -0.70546071 0.66853811 0.00000000 0.00000000 -0.05954108
59 0.00000000 0.00000000 -0.09710169 0.01939365 0.00000000
60 -0.62595115 0.74832377 0.00000000 0.00000000 0.33637181
61 0.00000000 0.00000000 0.44978634 2.25202638 0.00000000
62 0.00000000 0.00000000 1.00713681 -0.20115057 0.00000000
63 0.02114892 0.03045034 0.00000000 0.00000000 -0.87735466
64 0.00000000 0.00000000 0.20115057 1.00713681 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.20159758 1.00937497 0.00000000
67 0.00000000 0.00000000 2.25202638 -0.44978634 0.00000000
68 0.02114892 0.03045034 0.00000000 0.00000000 -0.87735466
69 0.00000000 0.00000000 1.00937497 -0.20159758 0.00000000
70 0.04092920 0.06129263 0.00000000 0.00000000 -1.96988000
16 17 18 19 20
1 0.13985038 0.00000000 0.00000000 0.00000000 0.00000000
2 -0.13315656 0.00000000 0.00000000 0.00000000 0.00000000
3 0.02790496 0.00000000 0.00000000 0.00000000 0.00000000
4 -0.28515040 0.00000000 0.00000000 0.00000000 0.00000000
5 0.00000000 0.33151516 -1.55901531 0.00073258 0.21043440
6 0.00000000 1.55901531 0.33151516 0.21043440 -0.00073258
7 -1.53901051 0.00000000 0.00000000 0.00000000 0.00000000
8 0.00000000 -1.25954358 5.92325165 -0.00282680 -0.81199496
9 0.00000000 -5.92325165 -1.25954358 -0.81199496 0.00282680
10 5.81552384 0.00000000 0.00000000 0.00000000 0.00000000
11 0.00000000 0.24739080 -1.16340392 0.00062227 0.17874725
12 0.00000000 1.16340392 0.24739080 0.17874725 -0.00062227
13 -1.25517909 0.00000000 0.00000000 0.00000000 0.00000000
14 0.03613832 0.00000000 0.00000000 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00405271 -0.01905867 0.00036124 0.10376509
17 0.03613832 0.00000000 0.00000000 0.00000000 0.00000000
18 0.00000000 0.01905867 0.00405271 0.10376509 -0.00036124
19 -0.04412858 0.00000000 0.00000000 0.00000000 0.00000000
20 -0.14564182 0.00000000 0.00000000 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 -0.02705779 0.12724460 -0.00263051 -0.75561063
23 -0.14564182 0.00000000 0.00000000 0.00000000 0.00000000
24 0.00000000 -0.12724460 -0.02705779 -0.75561063 0.00263051
25 0.41090194 0.00000000 0.00000000 0.00000000 0.00000000
26 0.00000000 0.48969299 -2.30287769 0.00107047 0.30749070
27 0.00000000 1.02987821 0.21899736 0.13751402 -0.00047873
28 -1.01854932 0.00000000 0.00000000 0.00000000 0.00000000
29 0.00000000 0.21899736 -1.02987821 0.00047873 0.13751402
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.21848800 -1.02748283 0.00047714 0.13705935
32 0.00000000 2.30287769 0.48969299 0.30749070 -0.00107047
33 -1.01854932 0.00000000 0.00000000 0.00000000 0.00000000
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57 -0.01261376 0.00000000 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.21684800 0.16029294 -3.29840947 3.28889209
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62 -0.40035657 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -1.66328930 1.63648785 -0.05017621 -0.04383319
64 1.58355890 0.00000000 0.00000000 0.00000000 0.00000000
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69 -0.40147163 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.74787515 3.63289344 -0.07976760 -0.06289791
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49351621 -0.55109909 -0.02244533 -0.02560021 0.12022119
2 -0.01195051 -0.01880284 -0.28140011 0.26260117 0.00174836
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4 -0.52188385 -0.77045293 -1.21197777 1.58237700 -0.09189122
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17 -0.00555349 -0.00701123 -0.01716836 0.01941199 -0.00303107
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16 17 18 19 20
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21 22 23 24 25
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61 62 63 64 65
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53 -0.00363608 0.00000000 0.00000000 0.00000000 0.00000000
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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59 0.00314522 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.25392597 -0.18113457 -3.29818179 3.28865755
61 3.52264712 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.39682779 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -1.62645158 -1.61597697 -0.05019835 -0.04380234
64 1.57537568 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.57973899 0.00000000 0.00000000 0.00000000 0.00000000
67 -0.88733390 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -1.62645158 -1.61597697 -0.05019835 -0.04380234
69 -0.39792688 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.66295775 -3.58668428 -0.07981576 -0.06282980
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.52038332
2 -0.48019510
3 0.24297662
4 0.25925664
5 0.39514428
6 0.44729592
7 0.44729592
8 0.51050360
9 0.51050360
10 0.68066541
11 1.07723874
12 1.16912092
13 1.79204553
14 1.79204553
15 1.83587583
16 1.84883981
17 1.85443365
18 1.85443365
19 2.05801880
20 2.05801880
21 2.05868221
22 2.06732626
23 2.06732626
24 2.06969147
25 2.06969147
26 2.09415295
27 2.09415295
28 2.33761089
29 3.05252570
30 3.09638698
31 4.41260677
32 4.41260677
33 4.45826015
34 4.45826015
35 4.51493142
36 4.53020356
37 6.05581156
38 6.05581156
39 6.05584119
40 6.05584119
41 6.05595931
42 6.05595931
43 6.05596008
44 6.05596008
45 6.05604638
46 6.05604638
47 6.05647212
48 6.05647212
49 6.06122932
50 6.07112072
51 8.09570183
52 8.11287071
53 8.11287071
54 8.12152271
55 8.12152271
56 8.12294912
57 8.12294912
58 8.13433049
59 8.13433049
60 8.22966182
61 9.63350948
62 9.66140339
63 9.69398177
64 9.69398177
65 9.71362894
66 9.71362894
67 9.74502558
68 9.76240078
69 22.46853534
70 22.57563078
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.02477703
2 0.08105476
3 0.35464616
4 0.36285566
5 0.47208986
6 0.51284987
7 0.51284987
8 0.57830566
9 0.57830566
10 0.74730137
11 1.17634813
12 1.26311572
13 1.86258249
14 1.86258249
15 1.90526018
16 1.90942677
17 1.92178636
18 1.92178636
19 2.10358573
20 2.10358573
21 2.10763653
22 2.11233667
23 2.11233667
24 2.11465875
25 2.11465875
26 2.13947350
27 2.13947350
28 2.38523301
29 3.12940473
30 3.17042445
31 4.46151144
32 4.46151144
33 4.50628390
34 4.50628390
35 4.56184369
36 4.57749365
37 6.08769154
38 6.08769154
39 6.08771254
40 6.08771254
41 6.08784040
42 6.08784040
43 6.08784104
44 6.08784104
45 6.08795078
46 6.08795078
47 6.08832392
48 6.08832392
49 6.09315191
50 6.10288778
51 8.14043767
52 8.15740671
53 8.15740671
54 8.16596069
55 8.16596069
56 8.16736987
57 8.16736987
58 8.17865181
59 8.17865181
60 8.27339953
61 9.69498638
62 9.72220061
63 9.73741525
64 9.73741525
65 9.75682794
66 9.75682794
67 9.78906937
68 9.80602892
69 22.48069088
70 22.58785292
Total CPU time for UHF = 1.334 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.883 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 | 0.741677 | 20.182064 |
| 2 | 0.750040 | 20.409615 |
| 3 | 0.800326 | 21.777991 |
| 4 | 0.806911 | 21.957175 |
| 5 | 0.902237 | 24.551122 |
| 6 | 0.948091 | 25.798877 |
| 7 | 0.948091 | 25.798877 |
| 8 | 0.952431 | 25.916960 |
| 9 | 0.977727 | 26.605318 |
| 10 | 0.977727 | 26.605318 |
| 11 | 1.050845 | 28.594935 |
| 12 | 1.050845 | 28.594935 |
| 13 | 1.067851 | 29.057716 |
| 14 | 1.067851 | 29.057716 |
| 15 | 1.200520 | 32.667818 |
| 16 | 1.231877 | 33.521079 |
| 17 | 1.589035 | 43.239847 |
| 18 | 1.615954 | 43.972347 |
| 19 | 1.709318 | 46.512906 |
| 20 | 1.736492 | 47.252366 |
-------------------------------------------------------------
*** 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| -14.160351 0.674217| 0.056826 -0.773042| 0.963517 0.982099| -14.105599 -0.084987|
| 2| -13.066774 2.205612| 0.009837 -0.827016| 0.964267 0.980606| -13.057289 1.394636|
| 3| 6.611731 9.650414| -0.166053 -0.923537| 0.993715 0.971675| 6.446721 8.753036|
| 4| 7.054732 9.873805| -0.135860 -0.984518| 0.994893 0.969571| 6.919566 8.919245|
| 5| 10.752424 12.846219| -0.325537 -0.683864| 0.988986 0.975241| 10.430472 12.179287|
| 6| 12.171542 13.955356| -0.287848 -0.561474| 0.990585 0.979579| 11.886404 13.405347|
| 7| 12.171542 13.955356| -0.287848 -0.561474| 0.990585 0.979579| 11.886404 13.405347|
| 8| 13.891510 15.736499| -0.323603 -0.624593| 0.989469 0.975688| 13.571316 15.127091|
| 9| 13.891510 15.736499| -0.323603 -0.624593| 0.989469 0.975688| 13.571316 15.127091|
| 10| 18.521849 20.335106| -0.435735 -0.811786| 0.984535 0.944956| 18.092853 19.568003|
| 11| 29.313159 32.010063| 0.476112 3.801559| 0.252719 0.054346| 29.433482 32.216663|
| 12| 31.813401 34.371130| -0.653827 -0.623080| 0.798314 0.307604| 31.291442 34.179467|
| 13| 48.764043 50.683451| -0.764321 -0.944660| 0.921930 0.911844| 48.059393 49.822069|
| 14| 48.764043 50.683451| -0.764321 -0.944660| 0.921930 0.911844| 48.059393 49.822069|
| 15| 49.956726 51.844770| -0.791846 -0.927167| 0.711678 0.831304| 49.393187 51.074013|
| 16| 50.309494 51.958149| -1.064532 -1.185973| 0.657886 0.651141| 49.609153 51.185914|
| 17| 50.461710 52.294471| -0.902032 -1.096530| 0.936838 0.921458| 49.616652 51.284064|
| 18| 50.461710 52.294471| -0.902032 -1.096530| 0.936838 0.921458| 49.616652 51.284064|
| 19| 56.001544 57.241483| -0.593620 -0.637929| 0.753867 0.905511| 55.554034 56.663832|
| 20| 56.001544 57.241483| -0.593620 -0.637929| 0.753867 0.905511| 55.554034 56.663832|
| 21| 56.019596 57.351711| -0.518576 -0.556194| 0.816247 0.533755| 55.596310 57.054840|
| 22| 56.254813 57.479609| -0.571719 -0.672025| 0.954884 0.950055| 55.708888 56.841148|
| 23| 56.254813 57.479609| -0.571719 -0.672025| 0.954884 0.950055| 55.708888 56.841148|
| 24| 56.319173 57.542796| -0.566435 -0.666205| 0.954143 0.949227| 55.778714 56.910416|
| 25| 56.319173 57.542796| -0.566435 -0.666205| 0.954143 0.949227| 55.778714 56.910416|
| 26| 56.984804 58.218039| -0.563027 -0.661892| 0.929298 0.926265| 56.461585 57.604952|
| 27| 56.984804 58.218039| -0.563027 -0.661892| 0.929298 0.926265| 56.461585 57.604952|
| 28| 63.609632 64.905496| -1.360383 -1.291811| 0.672158 0.555590| 62.695239 64.187779|
| 29| 83.063455 85.155440| 1.133449 0.430744| 0.190894 0.172154| 83.279823 85.229594|
| 30| 84.256981 86.271644| 0.511121 0.054878| 0.429831 0.463660| 84.476677 86.297088|
| 31| 120.073146 121.403910| -0.640664 -0.758710| 0.789325 0.788150| 119.567454 120.805933|
| 32| 120.073146 121.403910| -0.640664 -0.758710| 0.789325 0.788150| 119.567454 120.805933|
| 33| 121.315438 122.622231| -0.788111 -0.789427| 0.702727 0.820308| 120.761611 121.974657|
| 34| 121.315438 122.622231| -0.788111 -0.789427| 0.702727 0.820308| 120.761611 121.974657|
| 35| 122.857542 124.134090| -0.544480 -0.567347| 0.893301 0.851497| 122.371157 123.650995|
| 36| 123.273118 124.559947| -0.582773 -0.629090| 0.917703 0.895428| 122.738305 123.996642|
| 37| 164.787026 165.654524| -0.770149 -0.808781| 0.959717 0.957556| 164.047901 164.880071|
| 38| 164.787026 165.654524| -0.770149 -0.808781| 0.959717 0.957556| 164.047901 164.880071|
| 39| 164.787832 165.655096| -0.770395 -0.809006| 0.959716 0.957559| 164.048472 164.880425|
| 40| 164.787832 165.655096| -0.770395 -0.809006| 0.959716 0.957559| 164.048472 164.880425|
| 41| 164.791046 165.658575| -0.771272 -0.810111| 0.960020 0.957870| 164.050610 164.882595|
| 42| 164.791046 165.658575| -0.771272 -0.810111| 0.960020 0.957870| 164.050610 164.882595|
| 43| 164.791068 165.658593| -0.771266 -0.810104| 0.960019 0.957869| 164.050637 164.882619|
| 44| 164.791068 165.658593| -0.771266 -0.810104| 0.960019 0.957869| 164.050637 164.882619|
| 45| 164.793416 165.661579| -0.762053 -0.803165| 0.918373 0.937552| 164.093567 164.908570|
| 46| 164.793416 165.661579| -0.762053 -0.803165| 0.918373 0.937552| 164.093567 164.908570|
| 47| 164.805001 165.671732| -0.761739 -0.799242| 0.957927 0.956226| 164.075311 164.907476|
| 48| 164.805001 165.671732| -0.761739 -0.799242| 0.957927 0.956226| 164.075311 164.907476|
| 49| 164.934451 165.803109| -0.754449 -0.787663| 0.950239 0.950465| 164.217544 165.054463|
| 50| 165.203609 166.068035| -0.768422 -0.802648| 0.952464 0.951102| 164.471715 165.304635|
| 51| 220.295268 221.512592| -1.994421 -2.079553| 0.867093 0.863145| 218.565920 219.717636|
| 52| 220.762457 221.974343| -2.135918 -2.231336| 0.850232 0.855206| 218.946430 220.066091|
| 53| 220.762457 221.974343| -2.135918 -2.231336| 0.850232 0.855206| 218.946430 220.066091|
| 54| 220.997890 222.207109| -2.218130 -2.313552| 0.867494 0.860703| 219.073674 220.215827|
| 55| 220.997890 222.207109| -2.218130 -2.313552| 0.867494 0.860703| 219.073674 220.215827|
| 56| 221.036704 222.245454| -2.223317 -2.318969| 0.866844 0.860006| 219.109437 220.251127|
| 57| 221.036704 222.245454| -2.223317 -2.318969| 0.866844 0.860006| 219.109437 220.251127|
| 58| 221.346407 222.552451| -2.205861 -2.300585| 0.862316 0.854077| 219.444258 220.587575|
| 59| 221.346407 222.552451| -2.205861 -2.300585| 0.862316 0.854077| 219.444258 220.587575|
| 60| 223.940505 225.130668| -2.498079 -2.603440| 0.777598 0.746349| 221.998004 223.187594|
| 61| 262.141145 263.814017| -2.468218 -2.669426| 0.680433 0.783148| 260.461689 261.723462|
| 62| 262.900177 264.554554| -2.835068 -3.158270| 0.690244 0.405653| 260.943288 263.273391|
| 63| 263.786680 264.968565| -1.690235 -1.749498| 0.910974 0.906172| 262.246919 263.383220|
| 64| 263.786680 264.968565| -1.690235 -1.749498| 0.910974 0.906172| 262.246919 263.383220|
| 65| 264.321307 265.496811| -1.706202 -1.761499| 0.856123 0.838355| 262.860587 264.020050|
| 66| 264.321307 265.496811| -1.706202 -1.761499| 0.856123 0.838355| 262.860587 264.020050|
| 67| 265.175653 266.374145| -1.742268 -1.861179| 0.886643 0.893341| 263.630884 264.711479|
| 68| 265.648456 266.835638| -1.790196 -1.890411| 0.882862 0.859046| 264.067961 265.211689|
| 69| 611.399988 611.730757| -0.953545 -0.957294| 0.967369 0.967122| 610.477558 610.804938|
| 70| 614.314204 614.646785| -1.065035 -1.069728| 0.959392 0.959051| 613.292418 613.620862|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.084987 eV
UG0W0 HOMO-LUMO gap : -0.084987 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.026891 au
RPA@UG0W0 correlation energy: -0.028463 au
GM@UG0W0 total energy : -1.052911 au
GM@UG0W0 correlation energy: -0.054482 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.019861 | 0.540435 |
| 2 | 0.024279 | 0.660663 |
| 3 | 0.327610 | 8.914733 |
| 4 | 0.333237 | 9.067831 |
| 5 | 0.456328 | 12.417313 |
| 6 | 0.458266 | 12.470052 |
| 7 | 0.583663 | 15.882289 |
| 8 | 0.589307 | 16.035869 |
| 9 | 0.589307 | 16.035869 |
| 10 | 0.597984 | 16.271981 |
| 11 | 0.597984 | 16.271981 |
| 12 | 0.610077 | 16.601031 |
| 13 | 0.651404 | 17.725601 |
| 14 | 0.653879 | 17.792965 |
| 15 | 0.836952 | 22.774624 |
| 16 | 0.836952 | 22.774624 |
| 17 | 0.847205 | 23.053614 |
| 18 | 0.847205 | 23.053614 |
| 19 | 0.921635 | 25.078957 |
| 20 | 0.953382 | 25.942850 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.540435 eV f = 0.0000 <S**2> = 0.0043
-------------------------------------------------------------
1A -> 2B = -0.549085
1A -> 4B = -0.261060
2A -> 1B = 0.735378
2A -> 3B = -0.279813
-------------------------------------------------------------
Excitation n. 2: 0.660663 eV f = 0.0000 <S**2> = 1.9966
-------------------------------------------------------------
1A -> 1B = -0.656486
1A -> 3B = 0.262731
2A -> 2B = 0.636855
2A -> 4B = 0.289107
-------------------------------------------------------------
Excitation n. 3: 8.914733 eV f = 0.0000 <S**2> = 0.2028
-------------------------------------------------------------
1A -> 1B = -0.713157
1A -> 5B = -0.159783
2A -> 2B = -0.675093
-------------------------------------------------------------
Excitation n. 4: 9.067831 eV f = 0.0000 <S**2> = 0.2277
-------------------------------------------------------------
1A -> 2B = 0.709902
1A -> 4B = 0.170386
2A -> 1B = 0.651145
2A -> 3B = 0.106872
2A -> 5B = 0.170724
-------------------------------------------------------------
Excitation n. 5: 12.417313 eV f = 0.0000 <S**2> = 1.0024
-------------------------------------------------------------
1A -> 1B = 0.231167
1A -> 3B = 0.589403
2A -> 2B = -0.328896
2A -> 4B = 0.684636
-------------------------------------------------------------
Excitation n. 6: 12.470052 eV f = 0.0000 <S**2> = 0.9727
-------------------------------------------------------------
1A -> 2B = -0.387684
1A -> 4B = 0.534968
2A -> 1B = 0.179229
2A -> 3B = 0.711943
-------------------------------------------------------------
Excitation n. 7: 15.882289 eV f = 0.0000 <S**2> = 0.9293
-------------------------------------------------------------
1A -> 2B = -0.182593
1A -> 10B = -0.297551
2A -> 5B = 0.923589
-------------------------------------------------------------
Excitation n. 8: 16.035869 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.324517
1A -> 9B = -0.447809
2A -> 6B = -0.324980
2A -> 7B = 0.763824
-------------------------------------------------------------
Excitation n. 9: 16.035869 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.447809
1A -> 9B = 0.324517
2A -> 6B = -0.763824
2A -> 7B = -0.324980
-------------------------------------------------------------
Excitation n. 10: 16.271981 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.192926
1A -> 7B = -0.712150
2A -> 8B = 0.315432
2A -> 9B = 0.592244
-------------------------------------------------------------
Excitation n. 11: 16.271981 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.712150
1A -> 7B = 0.192926
2A -> 8B = 0.592244
2A -> 9B = -0.315432
-------------------------------------------------------------
Excitation n. 12: 16.601031 eV f = 0.0000 <S**2> = 0.9321
-------------------------------------------------------------
1A -> 3B = 0.120836
1A -> 5B = 0.904691
2A -> 2B = -0.162696
2A -> 10B = -0.354071
-------------------------------------------------------------
Excitation n. 13: 17.725601 eV f = 0.0000 <S**2> = 0.8837
-------------------------------------------------------------
1A -> 3B = 0.746974
1A -> 5B = -0.141466
2A -> 4B = -0.644127
-------------------------------------------------------------
Excitation n. 14: 17.792965 eV f = 0.0000 <S**2> = 0.8848
-------------------------------------------------------------
1A -> 2B = -0.101193
1A -> 4B = 0.767102
2A -> 3B = -0.618761
2A -> 5B = 0.128206
-------------------------------------------------------------
Excitation n. 15: 22.774624 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.650612
1A -> 7B = -0.173896
2A -> 8B = 0.653373
2A -> 9B = -0.345159
-------------------------------------------------------------
Excitation n. 16: 22.774624 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.173896
1A -> 7B = 0.650612
2A -> 8B = 0.345159
2A -> 9B = 0.653373
-------------------------------------------------------------
Excitation n. 17: 23.053614 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.830626
2A -> 6B = -0.544447
2A -> 7B = 0.111503
-------------------------------------------------------------
Excitation n. 18: 23.053614 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = 0.830626
2A -> 6B = 0.111503
2A -> 7B = 0.544447
-------------------------------------------------------------
Excitation n. 19: 25.078957 eV f = 0.0000 <S**2> = 0.9950
-------------------------------------------------------------
1A -> 5B = -0.354984
2A -> 10B = -0.926534
-------------------------------------------------------------
Excitation n. 20: 25.942850 eV f = 0.0000 <S**2> = 0.9952
-------------------------------------------------------------
1A -> 10B = -0.945698
2A -> 5B = -0.296217
Thomas-Reiche-Kuhn sum rule = 0.000000
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = -0.0000000000
Tr@BSE@UG0W0 correlation energy = -0.0000000000
Tr@BSE@UG0W0 total energy = -0.9984285321
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.469 seconds
Total CPU time for QuAcK = 17.793 seconds
Reference in New Issue Copy Permalink