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sfBSE/output/H2/SF-BSE/h2_sf_bse_24.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000103 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.361552 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 3.1180481070
------------------
Nuclear repulsion energy = 0.3207134610
------------------
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 = 1.099 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9567886714 | -0.6787992642 | 1.000000 |
| 2 | -0.9722001235 | -0.6599943581 | 0.024698 |
| 3 | -0.9740134116 | -0.6528140801 | 0.008790 |
| 4 | -0.9742551533 | -0.6501699861 | 0.003240 |
| 5 | -0.9742919459 | -0.6492008079 | 0.001243 |
| 6 | -0.9742982855 | -0.6488444304 | 0.000498 |
| 7 | -0.9742994908 | -0.6487127428 | 0.000215 |
| 8 | -0.9742997359 | -0.6486638375 | 0.000096 |
| 9 | -0.9742997878 | -0.6486455898 | 0.000043 |
| 10 | -0.9742997991 | -0.6486387522 | 0.000020 |
| 11 | -0.9742998015 | -0.6486361801 | 0.000009 |
| 12 | -0.9742998021 | -0.6486352093 | 0.000004 |
| 13 | -0.9742998022 | -0.6486348418 | 0.000002 |
| 14 | -0.9742998022 | -0.6486347022 | 0.000001 |
| 15 | -0.9742998022 | -0.6486346491 | 0.000000 |
| 16 | -0.9742998022 | -0.6486346289 | 0.000000 |
| 17 | -0.9742998022 | -0.6486346212 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.5827853661 au
One-electron a energy: -1.5827853661 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0815785372 au
Kinetic a energy: 1.0815785372 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.6643639033 au
Potential a energy: -2.6643639033 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.2877721029 au
Two-electron aa energy: 0.2877721029 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9364067240 au
Hartree aa energy: 0.9364067240 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6486346212 au
Exchange a energy: -0.6486346212 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.2950132632 au
Nuclear repulsion: 0.3207134610 au
UHF energy: -0.9742998022 au
-------------------------------------------------
UHF HOMO a energy: -11.162646 eV
UHF LUMO a energy: 6.176565 eV
UHF HOMOa-LUMOa gap: 17.339212 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.120958 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 0.000002 0.000002
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.70141910 -0.76598471 0.09365865 0.00204514 0.00000000
2 -0.00402734 -0.00016214 0.17478945 0.18830673 0.00000000
3 -0.02193964 -0.02030054 -1.79710617 -1.85531151 0.00000000
4 -0.07033835 -0.11208077 1.19978475 2.20606457 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.33771508
6 0.00000000 0.00000000 0.00000000 0.00000000 0.32429843
7 -0.00392200 0.00057738 -0.06019378 0.08927636 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.21461311
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.16635931
10 0.02085639 0.00626505 0.21676741 -0.33023413 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.67090675
12 0.00000000 0.00000000 0.00000000 0.00000000 0.64425316
13 0.00164406 0.01152281 -0.11494964 0.13496191 0.00000000
14 0.00047364 -0.00055632 0.01683678 0.01462060 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00063065
17 0.00047364 -0.00055632 0.01683678 0.01462060 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00060560
19 0.00065845 -0.00030819 0.01542739 0.01704933 0.00000000
20 0.00037734 -0.00131694 0.18772845 0.19189093 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00381020
23 0.00037734 -0.00131694 0.18772845 0.19189093 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00365883
25 0.00364455 0.00042715 0.20357749 0.17787817 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.49249657
27 0.00000000 0.00000000 0.00000000 0.00000000 0.21150109
28 -0.00325023 -0.00044754 -0.03661035 0.06008129 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.22025116
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.21812239
32 0.00000000 0.00000000 0.00000000 0.00000000 0.47293081
33 -0.00325023 -0.00044754 -0.03661035 0.06008129 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.20945688
35 -0.00636446 -0.00048423 -0.08647705 0.12940511 0.00000000
36 0.70141999 0.76598429 0.09365911 -0.00204502 0.00000000
37 -0.00402730 0.00016213 0.17478997 -0.18830618 0.00000000
38 -0.02193949 0.02030108 -1.79711142 1.85530601 0.00000000
39 -0.07033886 0.11208014 1.19979121 -2.20606100 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.33771505
41 0.00000000 0.00000000 0.00000000 0.00000000 0.32429840
42 0.00392199 0.00057727 0.06019355 0.08927648 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 1.21461300
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.16635920
45 -0.02085639 0.00626543 -0.21676655 -0.33023460 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.67090666
47 0.00000000 0.00000000 0.00000000 0.00000000 0.64425307
48 -0.00164419 0.01152245 0.11494933 0.13496218 0.00000000
49 0.00047364 0.00055631 0.01683682 -0.01462055 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00063065
52 0.00047364 0.00055631 0.01683682 -0.01462055 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00060560
54 0.00065845 0.00030818 0.01542744 -0.01704928 0.00000000
55 0.00037734 0.00131689 0.18772899 -0.19189035 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00381020
58 0.00037734 0.00131689 0.18772899 -0.19189035 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00365883
60 0.00364456 -0.00042719 0.20357799 -0.17787753 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.49249652
62 0.00000000 0.00000000 0.00000000 0.00000000 0.21150107
63 0.00325022 -0.00044761 0.03661019 0.06008137 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.22025114
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.21812237
67 0.00000000 0.00000000 0.00000000 0.00000000 0.47293076
68 0.00325022 -0.00044761 0.03661019 0.06008137 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.20945686
70 0.00636446 -0.00048439 0.08647671 0.12940529 0.00000000
6 7 8 9 10
1 0.00000000 -0.00682426 0.00000000 0.00000000 -0.52039773
2 0.00000000 0.06209945 0.00000000 0.00000000 0.01503155
3 0.00000000 -0.72292939 0.00000000 0.00000000 0.18345932
4 0.00000000 0.33183723 0.00000000 0.00000000 -1.03469399
5 0.32429843 0.00000000 -0.04721099 0.55630463 0.00000000
6 0.33771508 0.00000000 -0.55630463 -0.04721099 0.00000000
7 0.00000000 0.45707096 0.00000000 0.00000000 -0.72758805
8 -1.16635931 0.00000000 0.17098907 -2.01482765 0.00000000
9 -1.21461311 0.00000000 2.01482765 0.17098907 0.00000000
10 0.00000000 -1.65150657 0.00000000 0.00000000 2.66527021
11 0.64425316 0.00000000 -0.10512094 1.23867902 0.00000000
12 0.67090675 0.00000000 -1.23867902 -0.10512094 0.00000000
13 0.00000000 0.95245804 0.00000000 0.00000000 -2.17271403
14 0.00000000 0.00331534 0.00000000 0.00000000 -0.01284167
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00060560 0.00000000 -0.00003586 0.00042257 0.00000000
17 0.00000000 0.00331534 0.00000000 0.00000000 -0.01284167
18 0.00063065 0.00000000 -0.00042257 -0.00003586 0.00000000
19 0.00000000 0.00466064 0.00000000 0.00000000 -0.00586968
20 0.00000000 0.07081023 0.00000000 0.00000000 -0.04140288
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00365883 0.00000000 0.00013289 -0.00156593 0.00000000
23 0.00000000 0.07081023 0.00000000 0.00000000 -0.04140288
24 -0.00381020 0.00000000 0.00156593 0.00013289 0.00000000
25 0.00000000 0.04108013 0.00000000 0.00000000 -0.10355070
26 0.47293081 0.00000000 -0.06827924 0.80455959 0.00000000
27 0.22025116 0.00000000 -0.35980999 -0.03053540 0.00000000
28 0.00000000 0.29116685 0.00000000 0.00000000 -0.46519444
29 0.21150109 0.00000000 -0.03053540 0.35980999 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.20945688 0.00000000 -0.03087663 0.36383085 0.00000000
32 0.49249657 0.00000000 -0.80455959 -0.06827924 0.00000000
33 0.00000000 0.29116685 0.00000000 0.00000000 -0.46519444
34 0.21812239 0.00000000 -0.36383085 -0.03087663 0.00000000
35 0.00000000 0.66703386 0.00000000 0.00000000 -1.04033506
36 0.00000000 -0.00682447 0.00000000 0.00000000 0.52039819
37 0.00000000 0.06209951 0.00000000 0.00000000 -0.01503127
38 0.00000000 -0.72292973 0.00000000 0.00000000 -0.18346072
39 0.00000000 0.33183739 0.00000000 0.00000000 1.03469417
40 0.32429840 0.00000000 0.04721100 -0.55630468 0.00000000
41 0.33771505 0.00000000 0.55630468 0.04721100 0.00000000
42 0.00000000 -0.45707101 0.00000000 0.00000000 -0.72758803
43 -1.16635920 0.00000000 -0.17098909 2.01482788 0.00000000
44 -1.21461300 0.00000000 -2.01482788 -0.17098909 0.00000000
45 0.00000000 1.65150675 0.00000000 0.00000000 2.66527015
46 0.64425307 0.00000000 0.10512095 -1.23867914 0.00000000
47 0.67090666 0.00000000 1.23867914 0.10512095 0.00000000
48 0.00000000 -0.95245809 0.00000000 0.00000000 -2.17271403
49 0.00000000 0.00331534 0.00000000 0.00000000 0.01284168
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00060560 0.00000000 -0.00003586 0.00042257 0.00000000
52 0.00000000 0.00331534 0.00000000 0.00000000 0.01284168
53 -0.00063065 0.00000000 -0.00042257 -0.00003586 0.00000000
54 0.00000000 0.00466064 0.00000000 0.00000000 0.00586969
55 0.00000000 0.07081027 0.00000000 0.00000000 0.04140308
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00365883 0.00000000 0.00013289 -0.00156592 0.00000000
58 0.00000000 0.07081027 0.00000000 0.00000000 0.04140308
59 0.00381020 0.00000000 0.00156592 0.00013289 0.00000000
60 0.00000000 0.04108016 0.00000000 0.00000000 0.10355092
61 0.47293076 0.00000000 0.06827924 -0.80455968 0.00000000
62 0.22025114 0.00000000 0.35981003 0.03053541 0.00000000
63 0.00000000 -0.29116688 0.00000000 0.00000000 -0.46519443
64 0.21150107 0.00000000 0.03053541 -0.35981003 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.20945686 0.00000000 0.03087664 -0.36383089 0.00000000
67 0.49249652 0.00000000 0.80455968 0.06827924 0.00000000
68 0.00000000 -0.29116688 0.00000000 0.00000000 -0.46519443
69 0.21812237 0.00000000 0.36383089 0.03087664 0.00000000
70 0.00000000 -0.66703393 0.00000000 0.00000000 -1.04033503
11 12 13 14 15
1 2.02825567 1.89581485 -0.14483695 0.00000000 0.00000000
2 0.95053304 1.20497603 -0.03859417 0.00000000 0.00000000
3 -4.68481446 -5.71601486 0.14609473 0.00000000 0.00000000
4 0.38048370 0.67016874 0.02509117 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.29018567 1.35639319
6 0.00000000 0.00000000 0.00000000 1.35639319 -0.29018567
7 -0.06852489 -0.20904724 -1.34501482 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -1.09589171 -5.12244474
9 0.00000000 0.00000000 0.00000000 -5.12244474 1.09589171
10 0.26862724 0.80542541 5.15728142 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.20614784 0.96358144
12 0.00000000 0.00000000 0.00000000 0.96358144 -0.20614784
13 0.02113913 -1.00842487 -1.08949214 0.00000000 0.00000000
14 0.04387886 0.03356568 0.01440684 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.01051321 0.04914110
17 0.04387886 0.03356568 0.01440684 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.04914110 -0.01051321
19 0.03720665 0.04733422 -0.00844699 0.00000000 0.00000000
20 0.66712050 0.78551864 -0.06248575 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.07811502 -0.36512720
23 0.66712050 0.78551864 -0.06248575 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.36512720 0.07811502
25 0.76574758 0.67499005 0.26457383 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.43068616 2.01312416
27 0.00000000 0.00000000 0.00000000 0.90029650 -0.19260871
28 -0.04062142 -0.12549276 -0.87193476 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.19260871 0.90029650
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.18806442 0.87905545
32 0.00000000 0.00000000 0.00000000 2.01312416 -0.43068616
33 -0.04062142 -0.12549276 -0.87193476 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.87905545 -0.18806442
35 -0.09135482 -0.30464712 -1.99461120 0.00000000 0.00000000
36 2.02825707 -1.89581298 -0.14483704 0.00000000 0.00000000
37 0.95053411 -1.20497522 -0.03859418 0.00000000 0.00000000
38 -4.68481950 5.71601081 0.14609486 0.00000000 0.00000000
39 0.38048409 -0.67016845 0.02509111 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.29018569 1.35639329
41 0.00000000 0.00000000 0.00000000 1.35639329 -0.29018569
42 0.06852528 -0.20904724 1.34501494 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -1.09589178 -5.12244508
44 0.00000000 0.00000000 0.00000000 -5.12244508 1.09589178
45 -0.26862868 0.80542539 -5.15728186 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.20614785 0.96358150
47 0.00000000 0.00000000 0.00000000 0.96358150 -0.20614785
48 -0.02113767 -1.00842496 1.08949224 0.00000000 0.00000000
49 0.04387888 -0.03356564 0.01440684 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.01051321 -0.04914110
52 0.04387888 -0.03356564 0.01440684 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.04914110 0.01051321
54 0.03720669 -0.04733418 -0.00844700 0.00000000 0.00000000
55 0.66712119 -0.78551808 -0.06248578 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.07811501 0.36512717
58 0.66712119 -0.78551808 -0.06248578 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.36512717 -0.07811501
60 0.76574817 -0.67498940 0.26457376 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.43068619 2.01312431
62 0.00000000 0.00000000 0.00000000 0.90029656 -0.19260872
63 0.04062166 -0.12549277 0.87193484 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.19260872 0.90029656
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.18806443 0.87905552
67 0.00000000 0.00000000 0.00000000 2.01312431 -0.43068619
68 0.04062166 -0.12549277 0.87193484 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.87905552 -0.18806443
70 0.09135538 -0.30464714 1.99461139 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5 -0.15819256 -1.61783470 -0.03533756 -0.78683352 0.00000000
6 1.61783470 -0.15819256 -0.78683352 0.03533756 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 0.60317372 6.16865526 0.13480850 3.00167400 0.00000000
9 -6.16865526 0.60317372 3.00167400 -0.13480850 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 -0.12988863 -1.32837051 -0.02069216 -0.46073598 0.00000000
12 1.32837051 -0.12988863 -0.46073598 0.02069216 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.09130087
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00016798
16 -0.00040583 -0.00415044 0.00359925 0.08014175 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.09130087
18 0.00415044 -0.00040583 0.08014175 -0.00359925 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 0.00000000 0.64744612
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00119120
22 0.00176252 0.01802524 -0.02613139 -0.58184689 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.64744612
24 -0.01802524 0.00176252 -0.58184689 0.02613139 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 -0.23244158 -2.37717914 -0.05229438 -1.16439755 0.00000000
27 1.06310683 -0.10395104 -0.52073442 0.02338676 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00873133
29 -0.10395104 -1.06310683 -0.02338676 -0.52073442 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001606
31 -0.10531298 -1.07703542 -0.02366679 -0.52696966 0.00000000
32 2.37717914 -0.23244158 -1.16439755 0.05229438 0.00000000
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37 -0.16517676 0.77807714 1.89198835 26.55888192 -26.86382958
38 -0.09383573 2.36261957 5.27515104 32.17617739 -33.26933609
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00415503 0.37064321 0.86796528 -3.50222862 3.53264820
55 0.01268777 -0.18803527 -0.30655170 -3.31128171 3.39371334
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58 0.01268777 -0.18803527 -0.30655170 -3.31128171 3.39371334
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60 -0.15421033 -0.25145480 -1.43054666 -3.24460552 3.72189422
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63 -2.02815809 -1.59889465 -0.90806146 -0.09275599 0.41913878
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68 -2.02815809 -1.59889465 -0.90806146 -0.09275599 0.41913878
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -4.30920043 -3.55962479 -1.09332328 -0.25843831 0.65513025
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.52137724 0.52029740 -0.03399207 -0.14687364 0.00000000
2 -0.00179522 0.04540403 -0.25360349 0.28292879 0.00000000
3 -0.43618805 -0.74156699 2.05762740 -2.14079368 0.00000000
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20 0.04042240 0.07769604 -0.22042904 0.22639063 0.00000000
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28 -0.00119619 0.02684534 0.04249343 0.07782102 0.00000000
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6 7 8 9 10
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11 12 13 14 15
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16 17 18 19 20
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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 2.01922261 1.57549064 -0.87470589 -0.09284568 0.41932963
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 4.28776634 3.50959286 -1.04182849 -0.25862928 0.65545906
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.59702147
2 -0.41021969
3 0.22698459
4 0.26435300
5 0.40020737
6 0.40020737
7 0.51602078
8 0.59626323
9 0.59626323
10 0.88441026
11 1.12283404
12 1.17625481
13 1.59350618
14 1.74368112
15 1.74368112
16 1.88760144
17 1.88760144
18 1.89280619
19 1.89280619
20 1.97598799
21 1.97598799
22 2.15419903
23 2.15419903
24 2.16701946
25 2.38705868
26 2.57106890
27 2.57106890
28 3.01889350
29 3.07250973
30 3.42332729
31 4.37396413
32 4.37396413
33 4.50585721
34 4.50585721
35 4.61544267
36 4.74949670
37 5.77719650
38 5.77719650
39 5.84180449
40 5.94260654
41 5.94260654
42 6.04126297
43 6.04126297
44 6.06247755
45 6.06247755
46 6.16544703
47 6.16544703
48 6.56433260
49 6.56433260
50 7.38808543
51 8.07483750
52 8.07483750
53 8.09219776
54 8.09219776
55 8.18163536
56 8.18163536
57 8.51346324
58 8.51346324
59 8.52328201
60 9.22515664
61 9.60890429
62 9.70419029
63 9.70419029
64 9.72963157
65 9.72963157
66 9.82006675
67 9.95158669
68 10.01353879
69 22.70599324
70 23.29790745
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.00444514
2 0.12297905
3 0.31227620
4 0.40022990
5 0.47178046
6 0.47178046
7 0.61363142
8 0.66249241
9 0.66249241
10 0.94603333
11 1.22019892
12 1.26021605
13 1.67204514
14 1.80371375
15 1.80371375
16 1.95426137
17 1.95426137
18 1.96013167
19 1.96013167
20 2.02234191
21 2.02234191
22 2.19990108
23 2.19990108
24 2.24311143
25 2.43985920
26 2.61460194
27 2.61460194
28 3.09858176
29 3.13644915
30 3.48011899
31 4.42621914
32 4.42621914
33 4.55462567
34 4.55462567
35 4.66837354
36 4.79162293
37 5.81215275
38 5.81215275
39 5.87631574
40 5.97651315
41 5.97651315
42 6.07416952
43 6.07416952
44 6.09527106
45 6.09527106
46 6.19807044
47 6.19807044
48 6.59742571
49 6.59742571
50 7.42625440
51 8.12131975
52 8.12131975
53 8.13880039
54 8.13880039
55 8.22737681
56 8.22737681
57 8.55662345
58 8.55662345
59 8.56783073
60 9.26920092
61 9.67116330
62 9.74948387
63 9.74948387
64 9.77443107
65 9.77443107
66 9.86420230
67 9.99808467
68 10.06775459
69 22.71911618
70 23.31123073
Total CPU time for UHF = 1.317 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.125 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 | 0.650810 | 17.709442 |
| 2 | 0.699688 | 19.039482 |
| 3 | 0.832355 | 22.649540 |
| 4 | 0.832355 | 22.649540 |
| 5 | 0.851736 | 23.176912 |
| 6 | 0.881361 | 23.983063 |
| 7 | 0.975776 | 26.552223 |
| 8 | 1.005692 | 27.366271 |
| 9 | 1.005692 | 27.366271 |
| 10 | 1.081281 | 29.423148 |
| 11 | 1.081281 | 29.423148 |
| 12 | 1.151534 | 31.334848 |
| 13 | 1.219546 | 33.185549 |
| 14 | 1.219546 | 33.185549 |
| 15 | 1.334442 | 36.312022 |
| 16 | 1.501567 | 40.859716 |
| 17 | 1.571441 | 42.761097 |
| 18 | 1.613647 | 43.909584 |
| 19 | 1.769189 | 48.142079 |
| 20 | 1.807851 | 49.194122 |
-------------------------------------------------------------
*** 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| -16.245782 0.120958| 0.258271 -1.033826| 0.954138 0.976324| -15.999355 -0.888390|
| 2| -11.162646 3.346430| -0.016638 -0.671527| 0.965192 0.984149| -11.178705 2.685548|
| 3| 6.176565 8.497468| -0.159168 -0.867551| 0.994253 0.973196| 6.018312 7.653171|
| 4| 7.193412 10.890810| -0.142940 -1.270590| 0.994290 0.959438| 7.051288 9.671758|
| 5| 10.890197 12.837800| -0.388604 -0.694010| 0.987313 0.976353| 10.506523 12.160202|
| 6| 10.890197 12.837800| -0.388604 -0.694010| 0.987313 0.976353| 10.506523 12.160202|
| 7| 14.041641 16.697761| -0.474495 -0.851729| 0.985309 0.967913| 13.574116 15.873362|
| 8| 16.225149 18.027337| -0.376099 -0.713180| 0.987550 0.961296| 15.853732 17.341759|
| 9| 16.225149 18.027337| -0.376099 -0.713180| 0.987550 0.961296| 15.853732 17.341759|
| 10| 24.066029 25.742878| -0.476838 -0.967749| 0.727395 0.688336| 23.719180 25.076742|
| 11| 30.553871 33.203304| -0.988505 -1.270757| 0.629030 0.645436| 29.932071 32.383111|
| 12| 32.007524 34.292226| -0.948053 1.167428| 0.617884 0.082185| 31.421737 34.388170|
| 13| 43.361512 45.498666| -0.447429 -0.502978| 0.623661 0.420977| 43.082467 45.286923|
| 14| 47.447980 49.081551| 0.828511 -2.654992| 0.161970 0.093477| 47.582174 48.833372|
| 15| 47.447980 49.081551| 0.828511 -2.654992| 0.161970 0.093477| 47.582174 48.833372|
| 16| 51.364252 53.178161| -1.340760 -0.548228| 0.652147 0.886042| 50.489880 52.692408|
| 17| 51.364252 53.178161| -1.340760 -0.548228| 0.652147 0.886042| 50.489880 52.692408|
| 18| 51.505880 53.337899| -0.409347 -1.580423| 0.895637 0.631752| 51.139254 52.339464|
| 19| 51.505880 53.337899| -0.409347 -1.580423| 0.895637 0.631752| 51.139254 52.339464|
| 20| 53.769372 55.030726| -0.412544 -0.491645| 0.918290 0.906128| 53.390537 54.585233|
| 21| 53.769372 55.030726| -0.412544 -0.491645| 0.918290 0.906128| 53.390537 54.585233|
| 22| 58.618741 59.862357| -0.685597 -0.811278| 0.944804 0.934771| 57.970987 59.103998|
| 23| 58.618741 59.862357| -0.685597 -0.811278| 0.944804 0.934771| 57.970987 59.103998|
| 24| 58.967603 61.038171| -1.079251 -1.274689| 0.709662 0.579813| 58.201699 60.299090|
| 25| 64.955175 66.391951| -0.828649 -1.379988| 0.512494 0.425616| 64.530498 65.804605|
| 26| 69.962348 71.146943| -1.377115 -1.485422| 0.685554 0.460001| 69.018263 70.463647|
| 27| 69.962348 71.146943| -1.377115 -1.485422| 0.685554 0.460001| 69.018263 70.463647|
| 28| 82.148276 84.316704| 1.165902 1.151738| 0.332938 0.301143| 82.536449 84.663542|
| 29| 83.607248 85.347128| 0.464690 0.477949| 0.443822 0.380226| 83.813488 85.528857|
| 30| 93.153480 94.698861| 1.526301 1.176065| 0.217197 0.206685| 93.484988 94.941936|
| 31| 119.021626 120.443558| -0.536973 -0.519138| 0.776026 0.639972| 118.604921 120.111324|
| 32| 119.021626 120.443558| -0.536973 -0.519138| 0.776026 0.639972| 118.604921 120.111324|
| 33| 122.610620 123.937677| -0.396201 -1.605606| 0.413715 0.235432| 122.446705 123.559666|
| 34| 122.610620 123.937677| -0.396201 -1.605606| 0.413715 0.235432| 122.446705 123.559666|
| 35| 125.592592 127.032915| -0.671594 -0.640485| 0.524057 0.525718| 125.240638 126.696200|
| 36| 129.240388 130.386701| -0.876123 -0.896209| 0.714619 0.800164| 128.614294 129.669587|
| 37| 157.205524 158.156732| -0.101079 -0.878966| 0.626701 0.304941| 157.142178 157.888699|
| 38| 157.205524 158.156732| -0.101079 -0.878966| 0.626701 0.304941| 157.142178 157.888699|
| 39| 158.963597 159.902696| -0.709087 -0.547407| 0.643585 0.826168| 158.507239 159.450446|
| 40| 161.706560 162.629206| -0.643142 -0.664136| 0.938113 0.929068| 161.103221 162.012179|
| 41| 161.706560 162.629206| -0.643142 -0.664136| 0.938113 0.929068| 161.103221 162.012179|
| 42| 164.391139 165.286572| -0.813532 -0.854666| 0.958382 0.956007| 163.611464 164.469505|
| 43| 164.391139 165.286572| -0.813532 -0.854666| 0.958382 0.956007| 163.611464 164.469505|
| 44| 164.968417 165.860774| -0.832181 -0.874526| 0.957191 0.954632| 164.171861 165.025924|
| 45| 164.968417 165.860774| -0.832181 -0.874526| 0.957191 0.954632| 164.171861 165.025924|
| 46| 167.770359 168.658087| -0.843779 -0.877599| 0.924358 0.909721| 166.990405 167.859717|
| 47| 167.770359 168.658087| -0.843779 -0.877599| 0.924358 0.909721| 166.990405 167.859717|
| 48| 178.624588 179.525098| -1.751600 -1.694021| 0.711322 0.703346| 177.378638 178.333615|
| 49| 178.624588 179.525098| -1.751600 -1.694021| 0.711322 0.703346| 177.378638 178.333615|
| 50| 201.040045 202.078675| -2.869590 -2.439849| 0.128760 0.108168| 200.670555 201.814762|
| 51| 219.727520 220.992367| -2.202719 -2.323636| 0.818902 0.767289| 217.923708 219.209467|
| 52| 219.727520 220.992367| -2.202719 -2.323636| 0.818902 0.767289| 217.923708 219.209467|
| 53| 220.199917 221.468039| -2.070208 -2.361535| 0.514967 0.474980| 219.133827 220.346358|
| 54| 220.199917 221.468039| -2.070208 -2.361535| 0.514967 0.474980| 219.133827 220.346358|
| 55| 222.633638 223.878326| -2.686561 -3.052484| 0.586002 0.397555| 221.059307 222.664795|
| 56| 222.633638 223.878326| -2.686561 -3.052484| 0.586002 0.397555| 221.059307 222.664795|
| 57| 231.663134 232.837584| -1.850404 -2.254670| 0.339659 0.262222| 231.034628 232.246361|
| 58| 231.663134 232.837584| -1.850404 -2.254670| 0.339659 0.262222| 231.034628 232.246361|
| 59| 231.930317 233.142549| -1.006718 -1.093108| 0.733249 0.752333| 231.192142 232.320168|
| 60| 251.029298 252.227804| -1.552921 -1.029474| 0.492411 0.241491| 250.264623 251.979195|
| 61| 261.471604 263.165758| -2.756515 -2.787382| 0.729388 0.308570| 259.461036 262.305655|
| 62| 264.064468 265.296969| -1.839369 -1.938667| 0.626858 0.619827| 262.911444 264.095331|
| 63| 264.064468 265.296969| -1.839369 -1.938667| 0.626858 0.619827| 262.911444 264.095331|
| 64| 264.756761 265.975817| -1.838607 -1.961253| 0.757589 0.713057| 263.363853 264.577332|
| 65| 264.756761 265.975817| -1.838607 -1.961253| 0.757589 0.713057| 263.363853 264.577332|
| 66| 267.217627 268.418616| -1.747900 -1.805820| 0.902011 0.895195| 265.641001 266.802055|
| 67| 270.796467 272.061742| -1.910976 -2.007943| 0.891930 0.881234| 269.092010 270.292273|
| 68| 272.482269 273.957556| -2.339526 -2.177335| 0.282903 0.221228| 271.820410 273.475868|
| 69| 617.861547 618.218640| -0.942750 -0.946026| 0.969385 0.969171| 616.947660 617.301779|
| 70| 633.968353 634.330898| -1.978523 -1.984558| 0.725955 0.724481| 632.532035 632.893124|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.888390 eV
UG0W0 HOMO-LUMO gap : -0.888390 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.004074 au
RPA@UG0W0 correlation energy: -0.029774 au
GM@UG0W0 total energy : -1.031128 au
GM@UG0W0 correlation energy: -0.056828 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.048887 | -1.330274 |
| 2 | 0.025557 | 0.695440 |
| 3 | 0.266188 | 7.243338 |
| 4 | 0.348622 | 9.486498 |
| 5 | 0.397998 | 10.830072 |
| 6 | 0.433513 | 11.796498 |
| 7 | 0.500638 | 13.623064 |
| 8 | 0.500638 | 13.623064 |
| 9 | 0.596420 | 16.229405 |
| 10 | 0.610191 | 16.604146 |
| 11 | 0.610191 | 16.604146 |
| 12 | 0.636261 | 17.313556 |
| 13 | 0.660418 | 17.970890 |
| 14 | 0.780574 | 21.240508 |
| 15 | 0.780574 | 21.240508 |
| 16 | 0.795793 | 21.654632 |
| 17 | 0.904572 | 24.614651 |
| 18 | 0.904572 | 24.614651 |
| 19 | 1.024217 | 27.870365 |
| 20 | 1.168363 | 31.792778 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -1.330274 eV f = 0.0000 <S**2> = 0.0134
-------------------------------------------------------------
1A -> 2B = 0.257250
1A -> 4B = -0.197095
2A -> 1B = -0.905732
2A -> 3B = -0.259632
-------------------------------------------------------------
Excitation n. 2: 0.695440 eV f = 0.0000 <S**2> = 1.9963
-------------------------------------------------------------
1A -> 1B = -0.675740
1A -> 3B = -0.233630
2A -> 2B = 0.593482
2A -> 4B = -0.356321
-------------------------------------------------------------
Excitation n. 3: 7.243338 eV f = 0.0000 <S**2> = 0.1583
-------------------------------------------------------------
1A -> 1B = -0.641192
1A -> 3B = -0.161360
1A -> 7B = -0.111578
2A -> 2B = -0.735783
-------------------------------------------------------------
Excitation n. 4: 9.486498 eV f = 0.0000 <S**2> = 0.3828
-------------------------------------------------------------
1A -> 2B = -0.666850
1A -> 4B = 0.368994
2A -> 1B = -0.416864
2A -> 3B = 0.461890
2A -> 7B = -0.145633
-------------------------------------------------------------
Excitation n. 5: 10.830072 eV f = 0.0000 <S**2> = 0.7395
-------------------------------------------------------------
1A -> 2B = -0.574778
2A -> 3B = -0.791393
2A -> 7B = -0.179948
-------------------------------------------------------------
Excitation n. 6: 11.796498 eV f = 0.0000 <S**2> = 0.9361
-------------------------------------------------------------
1A -> 1B = 0.316658
1A -> 3B = -0.359661
2A -> 2B = -0.291944
2A -> 4B = -0.816324
-------------------------------------------------------------
Excitation n. 7: 13.623064 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.206015
2A -> 5B = 0.975702
-------------------------------------------------------------
Excitation n. 8: 13.623064 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.206015
2A -> 6B = -0.975702
-------------------------------------------------------------
Excitation n. 9: 16.229405 eV f = 0.0000 <S**2> = 0.9577
-------------------------------------------------------------
1A -> 1B = 0.175780
1A -> 3B = -0.871043
1A -> 7B = -0.132170
2A -> 2B = 0.110128
2A -> 4B = 0.418329
-------------------------------------------------------------
Excitation n. 10: 16.604146 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.775849
2A -> 8B = 0.597019
2A -> 9B = -0.177383
-------------------------------------------------------------
Excitation n. 11: 16.604146 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.775849
2A -> 8B = 0.177383
2A -> 9B = 0.597019
-------------------------------------------------------------
Excitation n. 12: 17.313556 eV f = 0.0000 <S**2> = 0.9991
-------------------------------------------------------------
1A -> 2B = 0.378566
1A -> 4B = 0.517439
2A -> 3B = -0.122333
2A -> 7B = -0.748324
-------------------------------------------------------------
Excitation n. 13: 17.970890 eV f = 0.0000 <S**2> = 0.8791
-------------------------------------------------------------
1A -> 2B = -0.122739
1A -> 4B = -0.727627
1A -> 10B = -0.151294
2A -> 3B = 0.262525
2A -> 7B = -0.598770
-------------------------------------------------------------
Excitation n. 14: 21.240508 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.583782
1A -> 6B = 0.221519
2A -> 8B = -0.769509
2A -> 9B = -0.125606
-------------------------------------------------------------
Excitation n. 15: 21.240508 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.221519
1A -> 6B = 0.583782
2A -> 8B = 0.125606
2A -> 9B = -0.769509
-------------------------------------------------------------
Excitation n. 16: 21.654632 eV f = 0.0000 <S**2> = 0.9634
-------------------------------------------------------------
1A -> 3B = 0.134453
1A -> 7B = -0.917784
2A -> 10B = -0.344422
-------------------------------------------------------------
Excitation n. 17: 24.614651 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.951555
1A -> 9B = -0.210072
2A -> 5B = -0.195123
-------------------------------------------------------------
Excitation n. 18: 24.614651 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.210072
1A -> 9B = 0.951555
2A -> 6B = -0.195123
-------------------------------------------------------------
Excitation n. 19: 27.870365 eV f = 0.0000 <S**2> = 0.9999
-------------------------------------------------------------
1A -> 7B = 0.338413
1A -> 11B = -0.110336
2A -> 10B = -0.925307
-------------------------------------------------------------
Excitation n. 20: 31.792778 eV f = 0.0000 <S**2> = 0.9984
-------------------------------------------------------------
1A -> 4B = 0.142073
1A -> 10B = -0.797731
1A -> 12B = 0.166656
2A -> 7B = 0.100882
2A -> 11B = -0.543203
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 = -0.9742998022
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.470 seconds
Total CPU time for QuAcK = 18.013 seconds
Reference in New Issue Copy Permalink